Entering Gaussian System, Link 0=g03 Input=a0003.gjf Output=a0003.log Initial command: l1.exe .\gxx.inp a0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4716. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ----------- Succinamide ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.25414 3.06649 -0.00793 H 1.26216 3.09901 -0.00799 H -0.2619 3.93453 -0.00957 C -0.44743 1.8926 -0.00562 O -1.67113 1.8664 -0.00512 C 0.41956 0.63624 -0.00397 H 1.08098 0.64545 -0.879 H 1.08838 0.6521 0.86527 C -0.41955 -0.63624 0.00436 H -1.08085 -0.64561 0.87948 H -1.08851 -0.65194 -0.86478 N -0.25414 -3.06649 0.00939 H -1.26216 -3.099 0.01079 H 0.2619 -3.93453 0.01034 C 0.44743 -1.8926 0.00554 O 1.67113 -1.86641 0.00304 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 7 0 0.254139 3.066495 -0.007930 2 1 0 1.262164 3.099009 -0.007991 3 1 0 -0.261900 3.934527 -0.009570 4 6 0 -0.447431 1.892603 -0.005617 5 8 0 -1.671131 1.866403 -0.005117 6 6 0 0.419555 0.636241 -0.003974 7 1 0 1.080978 0.645452 -0.878999 8 1 0 1.088381 0.652104 0.865269 9 6 0 -0.419553 -0.636239 0.004365 10 1 0 -1.080847 -0.645612 0.879484 11 1 0 -1.088506 -0.651940 -0.864784 12 7 0 -0.254140 -3.066491 0.009390 13 1 0 -1.262163 -3.099001 0.010785 14 1 0 0.261898 -3.934525 0.010336 15 6 0 0.447431 -1.892603 0.005535 16 8 0 1.671129 -1.866409 0.003042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.008549 0.000000 3 H 1.009841 1.738063 0.000000 4 C 1.367563 2.092400 2.050340 0.000000 5 O 2.268677 3.181752 2.502617 1.223981 0.000000 6 C 2.435880 2.602928 3.367953 1.526471 2.425751 7 H 2.702568 2.609871 3.657492 2.157363 3.135043 8 H 2.699577 2.603868 3.655531 2.157776 3.137993 9 C 3.763542 4.096389 4.573506 2.529015 2.798170 10 H 4.043443 4.505497 4.736958 2.761730 2.727852 11 H 4.045201 4.508810 4.738180 2.761131 2.724065 12 N 6.154036 6.349242 7.001048 4.962882 5.132399 13 H 6.349241 6.692377 7.104327 5.057684 4.982244 14 H 7.001048 7.104328 7.886492 5.870164 6.114541 15 C 4.962882 5.057684 5.870164 3.889561 4.314922 16 O 5.132399 4.982244 6.114542 4.314921 5.010455 6 7 8 9 10 6 C 0.000000 7 H 1.096920 0.000000 8 H 1.096888 1.744296 0.000000 9 C 1.524262 2.162095 2.162140 0.000000 10 H 2.162140 3.071253 2.527810 1.096919 0.000000 11 H 2.162094 2.527862 3.071230 1.096889 1.744296 12 N 3.763544 4.043550 4.045101 2.435880 2.702066 13 H 4.096392 4.505880 4.508436 2.602928 2.608952 14 H 4.573507 4.736877 4.738265 3.367953 3.657230 15 C 2.529015 2.761432 2.761430 1.526471 2.157407 16 O 2.798168 2.726852 2.725058 2.425751 3.135581 11 12 13 14 15 11 H 0.000000 12 N 2.700075 0.000000 13 H 2.604782 1.008549 0.000000 14 H 3.655789 1.009841 1.738063 0.000000 15 C 2.157731 1.367563 2.092400 2.050340 0.000000 16 O 3.137458 2.268677 3.181752 2.502617 1.223981 16 16 O 0.000000 Stoichiometry C4H8N2O2 Framework group C1[X(C4H8N2O2)] 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 7 0 2.988473 -0.732847 0.001364 2 1 0 2.862185 -1.733457 0.002478 3 1 0 3.926813 -0.359619 0.001726 4 6 0 1.939407 0.144470 -0.000527 5 8 0 2.105822 1.357085 -0.001414 6 6 0 0.562417 -0.514324 -0.001653 7 1 0 0.469974 -1.170306 -0.875939 8 1 0 0.470605 -1.176013 0.868348 9 6 0 -0.562416 0.514322 0.002044 10 1 0 -0.470154 1.170203 0.876423 11 1 0 -0.470424 1.176111 -0.867863 12 7 0 -2.988474 0.732849 0.000096 13 1 0 -2.862185 1.733459 0.000317 14 1 0 -3.926813 0.359622 -0.000960 15 6 0 -1.939407 -0.144470 0.000446 16 8 0 -2.105822 -1.357084 -0.000662 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3059583 0.9326305 0.8009178 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 5.647396304021 -1.384879575662 0.002578395893 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N1 Shell 2 SP 3 bf 2 - 5 5.647396304021 -1.384879575662 0.002578395893 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N1 Shell 3 SP 1 bf 6 - 9 5.647396304021 -1.384879575662 0.002578395893 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 5.647396304021 -1.384879575662 0.002578395893 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 5.408745293802 -3.275758443076 0.004681819722 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 5.408745293802 -3.275758443076 0.004681819722 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 7.420601019772 -0.679582274665 0.003261831921 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 7.420601019772 -0.679582274665 0.003261831921 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 3.664947850225 0.273008479351 -0.000996161295 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 10 SP 3 bf 21 - 24 3.664947850225 0.273008479351 -0.000996161295 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 11 SP 1 bf 25 - 28 3.664947850225 0.273008479351 -0.000996161295 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 3.664947850225 0.273008479351 -0.000996161295 0.8000000000D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 3.979426753514 2.564518072580 -0.002671662015 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 O5 Shell 14 SP 3 bf 36 - 39 3.979426753514 2.564518072580 -0.002671662015 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 O5 Shell 15 SP 1 bf 40 - 43 3.979426753514 2.564518072580 -0.002671662015 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 3.979426753514 2.564518072580 -0.002671662015 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 1.062813305632 -0.971931594489 -0.003124000789 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 18 SP 3 bf 51 - 54 1.062813305632 -0.971931594489 -0.003124000789 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 19 SP 1 bf 55 - 58 1.062813305632 -0.971931594489 -0.003124000789 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 1.062813305632 -0.971931594489 -0.003124000789 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 0.888122115240 -2.211557272772 -1.655285295213 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 0.888122115240 -2.211557272772 -1.655285295213 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.889314892397 -2.222342796710 1.640939330914 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 0.889314892397 -2.222342796710 1.640939330914 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.062812823883 0.971927542110 0.003862258832 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 C9 Shell 26 SP 3 bf 70 - 73 -1.062812823883 0.971927542110 0.003862258832 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 C9 Shell 27 SP 1 bf 74 - 77 -1.062812823883 0.971927542110 0.003862258832 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.062812823883 0.971927542110 0.003862258832 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.888462189182 2.211362327408 1.656200172532 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -0.888462189182 2.211362327408 1.656200172532 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -0.888973386410 2.222528463932 -1.640023391154 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -0.888973386410 2.222528463932 -1.640023391154 0.1612777588D+00 0.1000000000D+01 Atom N12 Shell 33 S 6 bf 88 - 88 -5.647396638790 1.384883146333 0.000180954865 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N12 Shell 34 SP 3 bf 89 - 92 -5.647396638790 1.384883146333 0.000180954865 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N12 Shell 35 SP 1 bf 93 - 96 -5.647396638790 1.384883146333 0.000180954865 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N12 Shell 36 D 1 bf 97 - 102 -5.647396638790 1.384883146333 0.000180954865 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.408745195798 3.275763193369 0.000598520878 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.408745195798 3.275763193369 0.000598520878 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -7.420600802443 0.679587701482 -0.001813716268 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -7.420600802443 0.679587701482 -0.001813716268 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -3.664948333174 -0.273008782938 0.000841963355 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 C15 Shell 42 SP 3 bf 108 - 111 -3.664948333174 -0.273008782938 0.000841963355 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 C15 Shell 43 SP 1 bf 112 - 115 -3.664948333174 -0.273008782938 0.000841963355 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -3.664948333174 -0.273008782938 0.000841963355 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 -3.979426678114 -2.564518042313 -0.001250724142 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 46 SP 3 bf 123 - 126 -3.979426678114 -2.564518042313 -0.001250724142 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 47 SP 1 bf 127 - 130 -3.979426678114 -2.564518042313 -0.001250724142 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 -3.979426678114 -2.564518042313 -0.001250724142 0.8000000000D+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 31 alpha electrons 31 beta electrons nuclear repulsion energy 365.0092450753 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) (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) 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) = -417.224728615 A.U. after 14 cycles Convg = 0.4181D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 136 NOA= 31 NOB= 31 NVA= 105 NVB= 105 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. 34 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.52D-15 Conv= 1.00D-12. Inverted reduced A of dimension 277 with in-core refinement. Isotropic polarizability for W= 0.000000 57.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.10859 -19.10859 -14.35482 -14.35482 -10.28658 Alpha occ. eigenvalues -- -10.28658 -10.19382 -10.19360 -1.02749 -1.02583 Alpha occ. eigenvalues -- -0.90047 -0.90028 -0.78522 -0.68306 -0.59363 Alpha occ. eigenvalues -- -0.56672 -0.53836 -0.53047 -0.48756 -0.47583 Alpha occ. eigenvalues -- -0.44315 -0.41490 -0.40440 -0.38288 -0.36919 Alpha occ. eigenvalues -- -0.36912 -0.34262 -0.26464 -0.26419 -0.25268 Alpha occ. eigenvalues -- -0.24195 Alpha virt. eigenvalues -- 0.02864 0.03766 0.07217 0.07695 0.11525 Alpha virt. eigenvalues -- 0.11948 0.14105 0.15766 0.16687 0.21163 Alpha virt. eigenvalues -- 0.21440 0.24170 0.26962 0.33057 0.34633 Alpha virt. eigenvalues -- 0.38265 0.39054 0.53562 0.53840 0.55630 Alpha virt. eigenvalues -- 0.56020 0.59646 0.61215 0.65180 0.66162 Alpha virt. eigenvalues -- 0.66530 0.68073 0.69975 0.72446 0.72718 Alpha virt. eigenvalues -- 0.74449 0.76405 0.83446 0.84396 0.85847 Alpha virt. eigenvalues -- 0.86260 0.87315 0.87860 0.88451 0.88599 Alpha virt. eigenvalues -- 0.89706 0.93091 0.94142 0.96532 0.99010 Alpha virt. eigenvalues -- 1.02357 1.10753 1.11365 1.17056 1.25079 Alpha virt. eigenvalues -- 1.30427 1.31605 1.32582 1.33921 1.39567 Alpha virt. eigenvalues -- 1.41118 1.45255 1.56845 1.62990 1.64518 Alpha virt. eigenvalues -- 1.69246 1.71218 1.72435 1.74217 1.81041 Alpha virt. eigenvalues -- 1.82762 1.84178 1.85718 1.87123 1.92063 Alpha virt. eigenvalues -- 1.92651 1.93715 1.99803 2.03768 2.05249 Alpha virt. eigenvalues -- 2.07093 2.13313 2.19368 2.20786 2.26370 Alpha virt. eigenvalues -- 2.26810 2.27923 2.39465 2.43224 2.47156 Alpha virt. eigenvalues -- 2.49577 2.53754 2.62444 2.62919 2.64842 Alpha virt. eigenvalues -- 2.70679 2.84767 2.84912 2.96823 3.01256 Alpha virt. eigenvalues -- 3.08592 3.11104 3.79664 3.80735 4.00230 Alpha virt. eigenvalues -- 4.06792 4.19720 4.36645 4.44752 4.58230 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.10859 -19.10859 -14.35482 -14.35482 -10.28658 1 1 N 1S 0.00001 0.00002 0.96393 -0.23683 0.00011 2 2S 0.00000 0.00011 0.03386 -0.00831 0.00001 3 2PX 0.00003 -0.00005 0.00007 -0.00002 -0.00021 4 2PY 0.00004 -0.00004 -0.00011 0.00003 0.00005 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00005 -0.00102 0.00434 -0.00117 -0.00080 7 3PX -0.00041 0.00088 0.00004 0.00003 0.00068 8 3PY -0.00066 0.00046 0.00005 -0.00003 0.00161 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00003 0.00006 -0.00819 0.00201 0.00031 11 4YY 0.00007 -0.00005 -0.00817 0.00201 0.00029 12 4ZZ 0.00002 0.00005 -0.00821 0.00202 -0.00003 13 4XY 0.00001 0.00002 0.00005 -0.00001 -0.00029 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 H 1S -0.00013 0.00018 0.00030 -0.00007 0.00024 17 2S -0.00019 0.00016 -0.00053 0.00013 0.00066 18 3 H 1S 0.00011 -0.00010 0.00029 -0.00007 -0.00023 19 2S 0.00016 -0.00025 -0.00057 0.00014 -0.00023 20 4 C 1S 0.00003 -0.00002 0.00004 -0.00001 -0.69776 21 2S -0.00017 0.00030 0.00019 -0.00005 -0.03421 22 2PX -0.00005 0.00001 0.00026 -0.00007 -0.00032 23 2PY 0.00002 -0.00001 -0.00019 0.00005 -0.00019 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00139 -0.00188 -0.00051 0.00018 0.00693 26 3PX 0.00136 -0.00059 -0.00017 0.00008 -0.00393 27 3PY 0.00266 -0.00403 -0.00004 -0.00010 -0.00380 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00005 -0.00004 0.00011 -0.00002 0.00634 30 4YY 0.00057 -0.00071 0.00009 -0.00002 0.00571 31 4ZZ 0.00009 -0.00006 -0.00001 0.00000 0.00661 32 4XY 0.00005 -0.00012 -0.00006 0.00001 0.00009 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 O 1S -0.61303 0.78078 -0.00001 0.00000 0.00000 36 2S -0.01571 0.01998 -0.00001 -0.00001 -0.00063 37 2PX 0.00008 -0.00010 -0.00001 0.00000 -0.00002 38 2PY 0.00070 -0.00089 0.00003 -0.00001 0.00001 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00947 0.01239 0.00019 0.00002 0.00405 41 3PX 0.00005 -0.00024 -0.00004 0.00000 0.00026 42 3PY 0.00122 -0.00163 0.00000 -0.00002 -0.00184 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00512 -0.00654 -0.00003 0.00000 -0.00041 45 4YY 0.00478 -0.00610 -0.00008 0.00002 0.00000 46 4ZZ 0.00515 -0.00655 -0.00001 0.00000 -0.00055 47 4XY -0.00003 0.00008 0.00005 -0.00001 -0.00004 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S 0.00000 0.00001 0.00000 0.00000 -0.00072 51 2S -0.00004 0.00005 0.00006 -0.00002 0.00023 52 2PX -0.00005 0.00001 -0.00001 0.00001 0.00023 53 2PY -0.00003 -0.00003 0.00001 0.00000 0.00013 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00052 -0.00114 -0.00004 -0.00006 -0.00498 56 3PX 0.00118 -0.00093 -0.00014 -0.00001 -0.00287 57 3PY -0.00026 0.00035 0.00002 -0.00001 -0.00100 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00009 -0.00001 -0.00008 0.00002 0.00020 60 4YY -0.00002 0.00002 0.00000 0.00001 0.00024 61 4ZZ 0.00002 -0.00002 -0.00001 0.00000 0.00007 62 4XY 0.00006 0.00001 0.00001 -0.00001 0.00005 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00004 0.00006 0.00001 0.00000 0.00014 66 2S -0.00005 0.00004 -0.00001 0.00000 -0.00020 67 8 H 1S 0.00004 0.00006 0.00001 0.00000 0.00014 68 2S -0.00006 0.00005 -0.00001 0.00000 -0.00020 69 9 C 1S 0.00000 0.00001 0.00000 0.00000 0.00073 70 2S 0.00005 0.00004 0.00001 0.00006 -0.00024 71 2PX -0.00005 0.00000 -0.00001 0.00001 0.00023 72 2PY -0.00002 0.00004 0.00000 0.00000 0.00013 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.00078 -0.00098 -0.00007 -0.00001 0.00503 75 3PX 0.00136 0.00063 0.00007 0.00012 -0.00290 76 3PY -0.00034 -0.00028 0.00000 -0.00002 -0.00101 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX -0.00009 0.00001 -0.00002 -0.00008 -0.00020 79 4YY 0.00002 0.00001 0.00000 -0.00001 -0.00024 80 4ZZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00008 81 4XY -0.00005 0.00002 0.00000 0.00001 -0.00005 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S -0.00002 0.00007 0.00000 0.00001 -0.00014 85 2S 0.00006 0.00003 -0.00001 -0.00001 0.00020 86 11 H 1S -0.00002 0.00007 0.00000 0.00001 -0.00014 87 2S 0.00006 0.00003 -0.00001 -0.00001 0.00020 88 12 N 1S 0.00000 0.00002 0.23684 0.96393 -0.00012 89 2S 0.00002 0.00011 0.00833 0.03386 -0.00001 90 2PX 0.00005 0.00004 -0.00002 -0.00007 -0.00022 91 2PY 0.00005 0.00003 0.00003 0.00011 0.00005 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.00019 -0.00101 0.00098 0.00439 0.00083 94 3PX -0.00060 -0.00076 -0.00004 -0.00002 0.00070 95 3PY -0.00075 -0.00029 0.00000 -0.00006 0.00163 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00004 0.00005 -0.00201 -0.00819 -0.00031 98 4YY -0.00008 -0.00003 -0.00200 -0.00818 -0.00030 99 4ZZ -0.00001 0.00005 -0.00201 -0.00821 0.00003 100 4XY -0.00001 0.00002 0.00001 0.00005 0.00029 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00017 0.00014 0.00008 0.00030 -0.00024 104 2S 0.00023 0.00011 -0.00013 -0.00053 -0.00067 105 14 H 1S -0.00013 -0.00007 0.00007 0.00029 0.00023 106 2S -0.00021 -0.00021 -0.00014 -0.00057 0.00024 107 15 C 1S -0.00003 -0.00001 0.00001 0.00004 0.70649 108 2S 0.00024 0.00025 0.00004 0.00019 0.03464 109 2PX -0.00005 0.00000 -0.00006 -0.00026 -0.00033 110 2PY 0.00002 0.00001 0.00005 0.00019 -0.00019 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00179 -0.00149 -0.00007 -0.00053 -0.00702 113 3PX 0.00146 0.00025 0.00001 0.00019 -0.00395 114 3PY 0.00354 0.00328 0.00010 -0.00001 -0.00386 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 116 4XX -0.00006 -0.00003 0.00003 0.00011 -0.00642 117 4YY -0.00072 -0.00055 0.00002 0.00009 -0.00578 118 4ZZ -0.00010 -0.00003 0.00000 -0.00001 -0.00670 119 4XY -0.00008 -0.00010 -0.00001 -0.00006 -0.00009 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.78078 0.61303 0.00000 0.00000 0.00000 123 2S 0.02000 0.01568 -0.00001 -0.00001 0.00064 124 2PX 0.00010 0.00008 0.00000 0.00001 -0.00002 125 2PY 0.00089 0.00070 -0.00001 -0.00003 0.00001 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.01214 0.00979 0.00011 0.00016 -0.00410 128 3PX 0.00011 0.00022 0.00002 0.00004 0.00027 129 3PY 0.00157 0.00129 0.00001 -0.00001 -0.00186 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX -0.00653 -0.00514 -0.00001 -0.00002 0.00042 132 4YY -0.00609 -0.00479 -0.00002 -0.00008 0.00000 133 4ZZ -0.00656 -0.00514 -0.00001 -0.00001 0.00056 134 4XY 0.00005 0.00007 0.00001 0.00005 0.00004 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.28658 -10.19382 -10.19360 -1.02749 -1.02583 1 1 N 1S -0.00016 -0.00005 -0.00001 -0.04358 -0.04393 2 2S -0.00018 -0.00026 -0.00008 0.09089 0.09115 3 2PX 0.00022 0.00008 0.00003 -0.01947 -0.01921 4 2PY -0.00007 -0.00001 -0.00003 0.02548 0.02580 5 2PZ 0.00000 0.00000 0.00000 -0.00004 -0.00004 6 3S 0.00240 0.00156 0.00040 0.07496 0.07927 7 3PX -0.00118 -0.00074 0.00019 0.00030 -0.00170 8 3PY -0.00101 0.00064 0.00045 0.01792 0.01903 9 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00002 10 4XX -0.00035 -0.00002 -0.00001 0.00330 0.00333 11 4YY -0.00034 -0.00002 0.00005 0.00509 0.00505 12 4ZZ -0.00007 -0.00019 -0.00007 -0.00403 -0.00418 13 4XY 0.00024 -0.00005 0.00002 -0.00312 -0.00327 14 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 15 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 16 2 H 1S -0.00024 -0.00006 0.00007 0.01950 0.01936 17 2S -0.00054 0.00018 0.00002 0.00249 0.00315 18 3 H 1S 0.00017 -0.00003 -0.00009 0.02093 0.02126 19 2S 0.00031 0.00027 0.00007 -0.00139 -0.00106 20 4 C 1S 0.70645 -0.00092 -0.00094 -0.09293 -0.09266 21 2S 0.03449 -0.00024 -0.00029 0.18211 0.18164 22 2PX 0.00038 0.00011 0.00006 0.03258 0.03562 23 2PY 0.00015 0.00000 0.00010 0.09742 0.09939 24 2PZ 0.00000 0.00000 0.00000 -0.00005 -0.00005 25 3S -0.00695 0.00195 0.00548 0.05861 0.05117 26 3PX 0.00219 -0.00285 -0.00343 -0.01959 -0.01941 27 3PY 0.00473 -0.00021 -0.00037 -0.03347 -0.02905 28 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 29 4XX -0.00646 -0.00033 -0.00027 -0.01044 -0.01103 30 4YY -0.00583 -0.00021 -0.00013 0.01288 0.01297 31 4ZZ -0.00677 -0.00011 -0.00014 -0.01567 -0.01569 32 4XY -0.00004 -0.00011 -0.00013 0.00232 0.00227 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 -0.00003 -0.00003 35 5 O 1S -0.00003 -0.00003 0.00004 -0.12478 -0.12611 36 2S 0.00057 -0.00016 0.00014 0.26695 0.26975 37 2PX 0.00006 0.00000 -0.00007 -0.01231 -0.01181 38 2PY 0.00000 0.00003 -0.00001 -0.10668 -0.10760 39 2PZ 0.00000 0.00000 0.00000 0.00008 0.00008 40 3S -0.00409 0.00049 -0.00110 0.26830 0.27069 41 3PX -0.00016 0.00038 0.00069 -0.00148 -0.00175 42 3PY 0.00185 -0.00034 0.00032 -0.04221 -0.04260 43 3PZ 0.00000 0.00000 0.00000 0.00003 0.00004 44 4XX 0.00038 -0.00007 0.00012 -0.00775 -0.00784 45 4YY -0.00005 0.00004 0.00012 0.00679 0.00684 46 4ZZ 0.00043 -0.00018 0.00007 -0.00605 -0.00622 47 4XY 0.00001 -0.00004 -0.00012 0.00152 0.00151 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 50 6 C 1S 0.00073 0.70207 0.70233 -0.02033 -0.01062 51 2S -0.00024 0.03552 0.03620 0.03796 0.01850 52 2PX -0.00014 0.00007 0.00000 0.01108 0.02288 53 2PY -0.00011 -0.00005 0.00014 0.01293 0.01059 54 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 55 3S 0.00423 -0.01108 -0.02101 0.00020 0.00652 56 3PX 0.00271 -0.00133 0.00110 -0.01292 -0.00901 57 3PY 0.00078 0.00020 -0.00343 0.00081 0.00667 58 3PZ 0.00001 0.00001 -0.00001 -0.00006 -0.00001 59 4XX -0.00020 -0.00656 -0.00620 0.00415 0.00194 60 4YY -0.00017 -0.00657 -0.00618 0.00135 0.00104 61 4ZZ -0.00009 -0.00632 -0.00613 -0.00100 -0.00100 62 4XY -0.00009 0.00011 -0.00011 0.00296 0.00339 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S -0.00017 -0.00004 0.00026 0.00823 0.00271 66 2S 0.00026 0.00209 0.00194 0.00092 -0.00191 67 8 H 1S -0.00017 -0.00004 0.00026 0.00824 0.00270 68 2S 0.00025 0.00209 0.00194 0.00096 -0.00189 69 9 C 1S 0.00072 0.70211 -0.70229 -0.02033 0.01062 70 2S -0.00023 0.03552 -0.03619 0.03796 -0.01850 71 2PX 0.00014 -0.00007 0.00000 -0.01108 0.02288 72 2PY 0.00011 0.00005 0.00014 -0.01293 0.01059 73 2PZ 0.00000 0.00000 0.00000 -0.00004 0.00001 74 3S 0.00417 -0.01108 0.02101 0.00020 -0.00652 75 3PX -0.00268 0.00133 0.00110 0.01292 -0.00901 76 3PY -0.00077 -0.00020 -0.00343 -0.00081 0.00667 77 3PZ -0.00001 0.00000 -0.00001 0.00005 0.00002 78 4XX -0.00020 -0.00656 0.00620 0.00415 -0.00194 79 4YY -0.00017 -0.00657 0.00618 0.00135 -0.00104 80 4ZZ -0.00009 -0.00632 0.00613 -0.00100 0.00100 81 4XY -0.00008 0.00011 0.00011 0.00296 -0.00339 82 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 83 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00001 84 10 H 1S -0.00017 -0.00004 -0.00026 0.00823 -0.00271 85 2S 0.00026 0.00209 -0.00194 0.00092 0.00190 86 11 H 1S -0.00017 -0.00004 -0.00026 0.00824 -0.00270 87 2S 0.00025 0.00209 -0.00194 0.00096 0.00190 88 12 N 1S -0.00015 -0.00005 0.00001 -0.04358 0.04393 89 2S -0.00018 -0.00026 0.00008 0.09090 -0.09115 90 2PX -0.00022 -0.00008 0.00003 0.01947 -0.01921 91 2PY 0.00007 0.00001 -0.00003 -0.02548 0.02580 92 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 93 3S 0.00239 0.00156 -0.00040 0.07496 -0.07926 94 3PX 0.00117 0.00074 0.00019 -0.00030 -0.00170 95 3PY 0.00099 -0.00064 0.00045 -0.01792 0.01903 96 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 97 4XX -0.00035 -0.00002 0.00001 0.00330 -0.00333 98 4YY -0.00034 -0.00002 -0.00005 0.00509 -0.00505 99 4ZZ -0.00007 -0.00019 0.00007 -0.00403 0.00418 100 4XY 0.00024 -0.00005 -0.00002 -0.00312 0.00327 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00024 -0.00006 -0.00007 0.01950 -0.01936 104 2S -0.00053 0.00018 -0.00002 0.00249 -0.00315 105 14 H 1S 0.00016 -0.00003 0.00009 0.02093 -0.02125 106 2S 0.00031 0.00027 -0.00007 -0.00139 0.00106 107 15 C 1S 0.69772 -0.00092 0.00094 -0.09293 0.09265 108 2S 0.03406 -0.00024 0.00029 0.18212 -0.18163 109 2PX -0.00038 -0.00011 0.00006 -0.03258 0.03562 110 2PY -0.00015 0.00000 0.00010 -0.09742 0.09938 111 2PZ 0.00000 0.00000 0.00000 -0.00011 0.00011 112 3S -0.00686 0.00195 -0.00548 0.05861 -0.05116 113 3PX -0.00214 0.00285 -0.00343 0.01960 -0.01941 114 3PY -0.00469 0.00021 -0.00037 0.03347 -0.02905 115 3PZ 0.00000 0.00000 0.00000 0.00004 -0.00004 116 4XX -0.00638 -0.00033 0.00027 -0.01044 0.01103 117 4YY -0.00576 -0.00021 0.00013 0.01288 -0.01297 118 4ZZ -0.00669 -0.00011 0.00014 -0.01567 0.01569 119 4XY -0.00003 -0.00011 0.00013 0.00232 -0.00227 120 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00001 121 4YZ 0.00000 0.00000 0.00000 0.00003 -0.00003 122 16 O 1S -0.00003 -0.00003 -0.00004 -0.12479 0.12611 123 2S 0.00056 -0.00016 -0.00014 0.26696 -0.26974 124 2PX -0.00006 0.00000 -0.00007 0.01231 -0.01181 125 2PY 0.00000 -0.00003 -0.00001 0.10669 -0.10760 126 2PZ 0.00000 0.00000 0.00000 0.00009 -0.00010 127 3S -0.00404 0.00049 0.00110 0.26831 -0.27068 128 3PX 0.00016 -0.00038 0.00069 0.00148 -0.00175 129 3PY -0.00182 0.00034 0.00032 0.04221 -0.04260 130 3PZ 0.00000 0.00000 0.00000 0.00004 -0.00003 131 4XX 0.00038 -0.00007 -0.00012 -0.00775 0.00784 132 4YY -0.00005 0.00004 -0.00012 0.00679 -0.00684 133 4ZZ 0.00042 -0.00018 -0.00007 -0.00605 0.00622 134 4XY 0.00001 -0.00004 0.00012 0.00152 -0.00151 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00001 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.90047 -0.90028 -0.78522 -0.68306 -0.59363 1 1 N 1S 0.13230 -0.13193 0.03032 0.03741 -0.02389 2 2S -0.27509 0.27329 -0.06403 -0.08108 0.05421 3 2PX 0.01504 -0.01511 -0.03659 -0.12459 0.22943 4 2PY 0.00019 -0.00033 -0.00451 0.02302 -0.16894 5 2PZ 0.00001 -0.00001 -0.00003 -0.00016 0.00041 6 3S -0.29632 0.30438 -0.07993 -0.10726 0.05818 7 3PX 0.00959 -0.01491 -0.01313 -0.05188 0.11130 8 3PY 0.00157 -0.00226 -0.00316 0.01178 -0.08412 9 3PZ 0.00001 -0.00001 0.00000 -0.00006 0.00020 10 4XX -0.00579 0.00589 0.00049 0.00083 0.00080 11 4YY -0.00555 0.00515 -0.00283 -0.00402 0.00674 12 4ZZ 0.01255 -0.01273 0.00272 0.00300 -0.00165 13 4XY -0.00309 0.00285 -0.00170 -0.00532 0.01016 14 4XZ -0.00001 0.00002 0.00000 0.00001 -0.00001 15 4YZ 0.00002 -0.00002 0.00001 0.00000 0.00000 16 2 H 1S -0.08499 0.08422 -0.01783 -0.03317 0.09697 17 2S -0.00212 0.00125 -0.00101 -0.00573 0.04054 18 3 H 1S -0.07807 0.07800 -0.03551 -0.07891 0.10126 19 2S -0.00289 0.00325 -0.00598 -0.02136 0.04032 20 4 C 1S 0.02343 -0.02282 -0.02648 -0.06667 0.08353 21 2S -0.04914 0.05042 0.05362 0.14091 -0.18857 22 2PX -0.05742 0.05616 -0.10350 -0.10044 -0.08421 23 2PY 0.13684 -0.13847 -0.05845 -0.10463 0.12592 24 2PZ -0.00018 0.00018 -0.00004 -0.00009 -0.00015 25 3S -0.01192 -0.01266 0.03295 0.09554 -0.10746 26 3PX 0.01570 -0.00703 -0.00542 -0.02316 0.00398 27 3PY -0.00824 0.02528 -0.01349 -0.03599 0.02505 28 3PZ 0.00002 -0.00003 0.00001 -0.00002 0.00000 29 4XX -0.00974 0.00942 0.00707 0.00223 0.00266 30 4YY 0.00702 -0.00711 -0.00559 -0.00577 0.00774 31 4ZZ 0.00203 -0.00155 -0.00157 -0.00564 0.00805 32 4XY 0.01187 -0.01181 0.00515 0.00520 0.00543 33 4XZ -0.00002 0.00002 0.00000 0.00001 -0.00002 34 4YZ 0.00001 -0.00001 0.00001 0.00001 0.00001 35 5 O 1S -0.06165 0.06325 0.02847 0.02967 -0.03697 36 2S 0.13477 -0.13673 -0.06435 -0.06889 0.08290 37 2PX -0.01560 0.01526 -0.02306 -0.02190 -0.02621 38 2PY -0.03300 0.03401 0.01115 -0.01179 0.05204 39 2PZ 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 40 3S 0.13736 -0.14878 -0.06352 -0.06545 0.10634 41 3PX -0.00987 0.00847 -0.01203 -0.01042 -0.01403 42 3PY -0.00818 0.01027 0.00134 -0.01426 0.03234 43 3PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00003 44 4XX -0.00202 0.00266 0.00161 -0.00026 0.00128 45 4YY -0.00053 0.00094 -0.00024 0.00277 -0.00827 46 4ZZ -0.00183 0.00242 0.00034 -0.00063 0.00022 47 4XY 0.00250 -0.00237 0.00296 0.00316 0.00194 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 50 6 C 1S 0.01204 -0.01400 -0.14063 -0.10311 -0.03043 51 2S -0.02276 0.02548 0.26716 0.20350 0.05993 52 2PX -0.01603 0.01274 -0.03059 0.10725 -0.10313 53 2PY 0.00821 -0.00354 0.03708 -0.04093 0.01124 54 2PZ -0.00002 0.00002 0.00011 -0.00018 0.00002 55 3S -0.00527 0.03649 0.23232 0.19018 0.06291 56 3PX -0.00630 0.02681 0.00153 0.03048 -0.03977 57 3PY 0.01619 -0.00113 0.00586 -0.01955 -0.00059 58 3PZ 0.00000 0.00009 0.00001 -0.00008 -0.00006 59 4XX -0.00227 0.00221 -0.00050 -0.00373 -0.00792 60 4YY 0.00216 -0.00141 0.00045 -0.00387 0.00367 61 4ZZ -0.00007 -0.00029 -0.00188 0.00251 0.00140 62 4XY -0.00010 -0.00104 -0.00473 0.00882 -0.00507 63 4XZ -0.00001 0.00001 -0.00002 0.00003 -0.00002 64 4YZ 0.00001 0.00000 0.00001 -0.00003 0.00001 65 7 H 1S -0.00747 0.00760 0.07794 0.07751 0.02521 66 2S -0.00143 0.00039 0.01077 0.01925 0.01274 67 8 H 1S -0.00750 0.00761 0.07793 0.07751 0.02518 68 2S -0.00144 0.00034 0.01076 0.01926 0.01281 69 9 C 1S -0.01204 -0.01400 -0.14063 0.10311 -0.03043 70 2S 0.02277 0.02548 0.26716 -0.20350 0.05993 71 2PX -0.01603 -0.01274 0.03059 0.10725 0.10312 72 2PY 0.00821 0.00354 -0.03708 -0.04093 -0.01124 73 2PZ -0.00001 0.00000 -0.00012 -0.00018 -0.00005 74 3S 0.00527 0.03649 0.23232 -0.19018 0.06291 75 3PX -0.00631 -0.02681 -0.00153 0.03048 0.03977 76 3PY 0.01619 0.00113 -0.00586 -0.01955 0.00059 77 3PZ 0.00003 -0.00008 -0.00001 -0.00008 0.00004 78 4XX 0.00227 0.00221 -0.00050 0.00373 -0.00792 79 4YY -0.00216 -0.00141 0.00045 0.00387 0.00367 80 4ZZ 0.00007 -0.00029 -0.00188 -0.00251 0.00140 81 4XY 0.00010 -0.00104 -0.00473 -0.00882 -0.00507 82 4XZ 0.00000 0.00000 -0.00002 -0.00003 -0.00002 83 4YZ -0.00001 0.00000 0.00001 0.00003 0.00001 84 10 H 1S 0.00747 0.00761 0.07794 -0.07752 0.02519 85 2S 0.00142 0.00039 0.01078 -0.01926 0.01274 86 11 H 1S 0.00750 0.00761 0.07793 -0.07750 0.02520 87 2S 0.00145 0.00033 0.01075 -0.01926 0.01282 88 12 N 1S -0.13231 -0.13191 0.03032 -0.03741 -0.02389 89 2S 0.27513 0.27326 -0.06403 0.08108 0.05421 90 2PX 0.01504 0.01510 0.03659 -0.12459 -0.22943 91 2PY 0.00019 0.00033 0.00451 0.02302 0.16894 92 2PZ -0.00001 -0.00002 0.00004 -0.00012 -0.00016 93 3S 0.29636 0.30435 -0.07993 0.10726 0.05818 94 3PX 0.00959 0.01491 0.01313 -0.05188 -0.11130 95 3PY 0.00157 0.00226 0.00316 0.01178 0.08412 96 3PZ -0.00001 0.00000 0.00001 -0.00005 -0.00008 97 4XX 0.00579 0.00588 0.00049 -0.00083 0.00080 98 4YY 0.00555 0.00515 -0.00283 0.00402 0.00674 99 4ZZ -0.01255 -0.01273 0.00272 -0.00300 -0.00165 100 4XY 0.00309 0.00285 -0.00170 0.00532 0.01016 101 4XZ 0.00002 0.00002 0.00000 0.00001 0.00001 102 4YZ 0.00001 0.00001 0.00000 0.00001 0.00001 103 13 H 1S 0.08500 0.08421 -0.01783 0.03317 0.09697 104 2S 0.00212 0.00125 -0.00101 0.00573 0.04054 105 14 H 1S 0.07808 0.07799 -0.03551 0.07891 0.10126 106 2S 0.00289 0.00325 -0.00598 0.02136 0.04032 107 15 C 1S -0.02343 -0.02281 -0.02648 0.06667 0.08353 108 2S 0.04915 0.05042 0.05362 -0.14091 -0.18857 109 2PX -0.05742 -0.05615 0.10350 -0.10044 0.08421 110 2PY 0.13686 0.13845 0.05845 -0.10463 -0.12592 111 2PZ 0.00005 0.00005 0.00011 -0.00021 -0.00007 112 3S 0.01192 -0.01266 0.03295 -0.09554 -0.10746 113 3PX 0.01570 0.00703 0.00542 -0.02316 -0.00398 114 3PY -0.00824 -0.02528 0.01349 -0.03599 -0.02505 115 3PZ 0.00001 -0.00001 0.00001 -0.00006 -0.00004 116 4XX 0.00975 0.00942 0.00707 -0.00223 0.00266 117 4YY -0.00702 -0.00711 -0.00559 0.00577 0.00774 118 4ZZ -0.00203 -0.00155 -0.00157 0.00564 0.00805 119 4XY -0.01187 -0.01181 0.00515 -0.00520 0.00543 120 4XZ 0.00000 0.00000 0.00001 -0.00001 0.00000 121 4YZ -0.00002 -0.00002 0.00000 0.00000 0.00000 122 16 O 1S 0.06166 0.06324 0.02847 -0.02967 -0.03697 123 2S -0.13479 -0.13671 -0.06435 0.06889 0.08290 124 2PX -0.01560 -0.01526 0.02306 -0.02190 0.02621 125 2PY -0.03300 -0.03401 -0.01115 -0.01179 -0.05204 126 2PZ -0.00004 -0.00004 0.00000 -0.00005 -0.00004 127 3S -0.13738 -0.14876 -0.06352 0.06545 0.10634 128 3PX -0.00987 -0.00846 0.01203 -0.01042 0.01403 129 3PY -0.00818 -0.01027 -0.00134 -0.01426 -0.03234 130 3PZ -0.00002 -0.00002 0.00000 -0.00003 -0.00002 131 4XX 0.00202 0.00266 0.00161 0.00026 0.00128 132 4YY 0.00053 0.00094 -0.00024 -0.00277 -0.00827 133 4ZZ 0.00183 0.00242 0.00034 0.00063 0.00022 134 4XY -0.00250 -0.00237 0.00296 -0.00316 0.00194 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.56672 -0.53836 -0.53047 -0.48756 -0.47583 1 1 N 1S 0.00831 -0.00216 0.00098 0.00419 0.00007 2 2S -0.01973 0.00632 0.00012 -0.00903 -0.00015 3 2PX -0.12519 0.18001 0.19256 0.21534 0.00156 4 2PY 0.26177 0.27750 0.18769 0.03347 0.00046 5 2PZ -0.00037 -0.00017 -0.00019 -0.00019 0.07552 6 3S -0.00939 0.00793 -0.01683 -0.01997 -0.00035 7 3PX -0.06157 0.09520 0.10227 0.11977 0.00083 8 3PY 0.13208 0.13497 0.09054 0.01085 0.00019 9 3PZ -0.00019 -0.00008 -0.00009 -0.00012 0.04795 10 4XX 0.00134 0.00966 0.00854 0.01060 0.00009 11 4YY -0.00899 -0.01089 -0.00745 -0.00534 -0.00004 12 4ZZ 0.00054 0.00048 0.00068 0.00019 -0.00001 13 4XY -0.00752 0.00228 0.00423 0.00392 0.00003 14 4XZ 0.00001 0.00001 0.00001 0.00002 -0.00371 15 4YZ 0.00001 0.00002 0.00001 0.00000 0.00191 16 2 H 1S -0.14435 -0.16718 -0.11829 -0.04425 -0.00041 17 2S -0.06783 -0.08519 -0.05580 -0.02970 -0.00021 18 3 H 1S -0.02174 0.15114 0.13940 0.12466 0.00096 19 2S -0.01172 0.06741 0.06766 0.06313 0.00055 20 4 C 1S -0.05775 0.00184 0.02529 -0.03142 -0.00007 21 2S 0.13192 -0.00088 -0.05640 0.07091 0.00016 22 2PX 0.15062 0.07991 0.06216 -0.20925 -0.00127 23 2PY -0.07524 0.03417 0.04364 0.06016 0.00048 24 2PZ 0.00035 0.00005 -0.00033 -0.00090 0.14428 25 3S 0.08860 -0.00652 -0.04279 0.08197 0.00017 26 3PX 0.00118 0.02589 0.03263 -0.04469 -0.00017 27 3PY -0.01273 0.02322 0.00913 0.00080 0.00004 28 3PZ 0.00004 0.00000 -0.00012 -0.00031 0.06199 29 4XX 0.00370 0.01315 0.00900 0.00562 0.00004 30 4YY -0.01166 -0.01217 -0.00460 -0.01081 -0.00004 31 4ZZ -0.00648 -0.00010 0.00211 -0.00084 0.00000 32 4XY -0.00886 0.00113 0.00815 0.00345 0.00007 33 4XZ 0.00001 0.00001 0.00002 0.00002 -0.00366 34 4YZ 0.00000 0.00002 0.00002 0.00003 -0.00110 35 5 O 1S 0.03951 0.02160 -0.00531 0.03869 0.00011 36 2S -0.08779 -0.04390 0.01424 -0.08442 -0.00024 37 2PX 0.04186 0.03691 0.05674 -0.12072 -0.00052 38 2PY -0.05974 -0.03737 -0.00290 -0.07711 -0.00021 39 2PZ 0.00017 0.00008 -0.00015 -0.00042 0.09333 40 3S -0.12525 -0.09062 0.00920 -0.14371 -0.00040 41 3PX 0.02343 0.01911 0.02996 -0.06816 -0.00031 42 3PY -0.03152 -0.01039 0.00335 -0.03626 -0.00010 43 3PZ 0.00010 0.00003 -0.00008 -0.00023 0.05141 44 4XX -0.00018 0.00216 -0.00020 0.00435 0.00001 45 4YY 0.00850 0.00481 0.00015 0.00642 0.00000 46 4ZZ -0.00016 0.00122 0.00071 0.00008 0.00001 47 4XY -0.00388 -0.00207 -0.00300 0.01059 0.00006 48 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00176 49 4YZ -0.00002 -0.00001 0.00001 0.00004 -0.00778 50 6 C 1S 0.05085 -0.02036 -0.05309 -0.00895 -0.00021 51 2S -0.10504 0.04119 0.10489 0.01874 0.00041 52 2PX 0.00121 -0.07520 -0.06400 0.13485 0.00075 53 2PY 0.07022 0.01946 -0.14380 0.15324 -0.00023 54 2PZ 0.00037 -0.00004 -0.00080 -0.00139 0.28392 55 3S -0.10971 0.05167 0.14187 0.04075 0.00075 56 3PX -0.02794 -0.01790 -0.02346 0.04277 0.00032 57 3PY 0.02994 0.01286 -0.04844 0.07944 0.00006 58 3PZ 0.00022 0.00003 -0.00030 -0.00057 0.12496 59 4XX 0.00863 -0.00316 -0.00744 -0.00041 -0.00004 60 4YY 0.00009 0.00113 -0.00246 0.00356 0.00008 61 4ZZ -0.00513 0.00085 0.00828 -0.00614 -0.00007 62 4XY -0.00310 -0.00313 0.00192 0.00532 0.00005 63 4XZ -0.00001 -0.00001 0.00001 0.00002 -0.00254 64 4YZ 0.00002 0.00002 -0.00003 0.00009 -0.00829 65 7 H 1S -0.06312 0.01283 0.09180 -0.04935 -0.12846 66 2S -0.02667 0.00136 0.04514 -0.03132 -0.09125 67 8 H 1S -0.06304 0.01267 0.09148 -0.05099 0.12828 68 2S -0.02669 0.00117 0.04490 -0.03245 0.09109 69 9 C 1S -0.05085 -0.02036 0.05309 0.00895 0.00018 70 2S 0.10504 0.04119 -0.10489 -0.01874 -0.00035 71 2PX 0.00121 0.07520 -0.06400 0.13485 0.00095 72 2PY 0.07022 -0.01946 -0.14380 0.15324 -0.00017 73 2PZ 0.00037 0.00000 -0.00077 -0.00130 0.28392 74 3S 0.10971 0.05167 -0.14187 -0.04075 -0.00070 75 3PX -0.02794 0.01790 -0.02346 0.04277 0.00038 76 3PY 0.02994 -0.01286 -0.04844 0.07944 0.00007 77 3PZ 0.00018 -0.00003 -0.00027 -0.00053 0.12496 78 4XX -0.00863 -0.00316 0.00744 0.00041 0.00002 79 4YY -0.00009 0.00113 0.00246 -0.00356 -0.00007 80 4ZZ 0.00513 0.00085 -0.00828 0.00614 0.00008 81 4XY 0.00310 -0.00313 -0.00192 -0.00532 -0.00006 82 4XZ 0.00001 -0.00001 -0.00001 -0.00003 0.00254 83 4YZ -0.00002 0.00001 0.00003 -0.00009 0.00829 84 10 H 1S 0.06313 0.01280 -0.09177 0.04937 0.12854 85 2S 0.02671 0.00134 -0.04513 0.03136 0.09133 86 11 H 1S 0.06303 0.01269 -0.09150 0.05097 -0.12821 87 2S 0.02665 0.00119 -0.04490 0.03241 -0.09102 88 12 N 1S -0.00831 -0.00216 -0.00098 -0.00419 -0.00007 89 2S 0.01973 0.00632 -0.00012 0.00903 0.00016 90 2PX -0.12519 -0.18001 0.19256 0.21534 0.00167 91 2PY 0.26177 -0.27750 0.18769 0.03347 0.00028 92 2PZ 0.00001 -0.00023 0.00012 -0.00015 0.07552 93 3S 0.00939 0.00793 0.01683 0.01997 0.00037 94 3PX -0.06157 -0.09520 0.10227 0.11977 0.00091 95 3PY 0.13209 -0.13497 0.09054 0.01085 0.00009 96 3PZ 0.00000 -0.00012 0.00006 -0.00011 0.04795 97 4XX -0.00134 0.00966 -0.00854 -0.01060 -0.00009 98 4YY 0.00899 -0.01089 0.00745 0.00534 0.00005 99 4ZZ -0.00054 0.00048 -0.00068 -0.00019 0.00000 100 4XY 0.00752 0.00228 -0.00423 -0.00392 -0.00004 101 4XZ 0.00001 0.00001 -0.00002 -0.00003 0.00371 102 4YZ 0.00000 0.00001 0.00000 0.00001 -0.00191 103 13 H 1S 0.14435 -0.16718 0.11829 0.04425 0.00039 104 2S 0.06783 -0.08519 0.05580 0.02970 0.00022 105 14 H 1S 0.02174 0.15114 -0.13940 -0.12466 -0.00100 106 2S 0.01172 0.06741 -0.06766 -0.06313 -0.00056 107 15 C 1S 0.05775 0.00184 -0.02529 0.03142 0.00015 108 2S -0.13192 -0.00088 0.05640 -0.07091 -0.00035 109 2PX 0.15062 -0.07991 0.06216 -0.20925 -0.00153 110 2PY -0.07524 -0.03417 0.04364 0.06016 0.00033 111 2PZ 0.00015 -0.00008 -0.00018 -0.00079 0.14428 112 3S -0.08860 -0.00652 0.04279 -0.08197 -0.00037 113 3PX 0.00118 -0.02589 0.03263 -0.04469 -0.00025 114 3PY -0.01273 -0.02322 0.00913 0.00080 -0.00008 115 3PZ 0.00001 -0.00004 -0.00007 -0.00032 0.06199 116 4XX -0.00370 0.01315 -0.00900 -0.00562 -0.00003 117 4YY 0.01166 -0.01217 0.00460 0.01081 0.00006 118 4ZZ 0.00648 -0.00010 -0.00211 0.00084 0.00001 119 4XY 0.00886 0.00113 -0.00815 -0.00345 -0.00007 120 4XZ 0.00000 0.00001 -0.00002 -0.00003 0.00366 121 4YZ 0.00001 0.00000 0.00000 -0.00001 0.00110 122 16 O 1S -0.03951 0.02160 0.00531 -0.03869 -0.00019 123 2S 0.08779 -0.04390 -0.01424 0.08441 0.00042 124 2PX 0.04186 -0.03691 0.05674 -0.12072 -0.00074 125 2PY -0.05974 0.03737 -0.00290 -0.07710 -0.00056 126 2PZ 0.00003 -0.00001 -0.00011 -0.00055 0.09333 127 3S 0.12525 -0.09062 -0.00920 0.14371 0.00071 128 3PX 0.02343 -0.01911 0.02996 -0.06816 -0.00043 129 3PY -0.03152 0.01039 0.00335 -0.03626 -0.00028 130 3PZ 0.00002 -0.00001 -0.00005 -0.00029 0.05141 131 4XX 0.00018 0.00216 0.00020 -0.00435 -0.00002 132 4YY -0.00850 0.00481 -0.00015 -0.00642 -0.00005 133 4ZZ 0.00016 0.00122 -0.00071 -0.00008 0.00001 134 4XY 0.00388 -0.00207 0.00300 -0.01059 -0.00007 135 4XZ 0.00001 0.00000 0.00000 -0.00002 0.00176 136 4YZ 0.00000 0.00000 -0.00001 -0.00005 0.00778 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.44315 -0.41490 -0.40440 -0.38288 -0.36919 1 1 N 1S -0.00736 -0.00004 -0.00647 0.00921 -0.00528 2 2S 0.01422 0.00008 0.01612 -0.02103 0.01166 3 2PX -0.09645 -0.00054 0.00320 0.12632 -0.02221 4 2PY 0.06834 0.00032 0.09210 0.04598 0.01477 5 2PZ -0.00021 0.17739 -0.00037 0.00049 0.19656 6 3S 0.04897 0.00024 0.02266 -0.05028 0.02929 7 3PX -0.07803 -0.00036 -0.01111 0.06837 -0.01503 8 3PY 0.03466 0.00026 0.02798 0.00926 0.00509 9 3PZ -0.00015 0.12235 -0.00022 0.00037 0.14054 10 4XX -0.00287 -0.00002 0.00719 0.01389 -0.00010 11 4YY -0.00292 0.00001 -0.00998 -0.01065 -0.00162 12 4ZZ -0.00073 -0.00002 0.00047 0.00041 -0.00030 13 4XY 0.00023 -0.00002 0.00336 0.00417 -0.00013 14 4XZ 0.00000 -0.00591 0.00001 0.00000 -0.00395 15 4YZ 0.00000 0.00411 0.00001 0.00003 0.00450 16 2 H 1S -0.02721 0.00001 -0.06438 -0.06074 -0.00731 17 2S -0.01649 0.00002 -0.06195 -0.04947 -0.01610 18 3 H 1S -0.03203 -0.00018 0.03900 0.09163 -0.00446 19 2S -0.00687 -0.00012 0.03901 0.07806 -0.00264 20 4 C 1S 0.05780 0.00005 0.02874 -0.01570 0.00209 21 2S -0.13218 -0.00010 -0.06990 0.02811 -0.00581 22 2PX 0.16118 0.00020 -0.07303 -0.22578 -0.01749 23 2PY -0.13833 0.00018 -0.23028 -0.13700 -0.05204 24 2PZ 0.00021 0.24370 -0.00013 0.00040 0.20452 25 3S -0.16500 -0.00024 -0.06196 0.09273 0.00488 26 3PX 0.06203 -0.00009 0.01702 -0.06872 -0.01093 27 3PY 0.04243 0.00014 -0.00645 -0.05044 -0.00076 28 3PZ 0.00001 0.11595 -0.00010 0.00022 0.10778 29 4XX 0.00567 0.00002 0.01372 0.00195 0.00479 30 4YY 0.00579 0.00000 -0.00424 -0.00312 -0.00269 31 4ZZ 0.00472 -0.00001 0.00509 0.00200 0.00044 32 4XY -0.00170 -0.00004 -0.00595 0.00473 -0.00460 33 4XZ 0.00001 0.00381 0.00000 0.00002 0.01212 34 4YZ 0.00000 0.00167 0.00001 0.00001 0.00761 35 5 O 1S -0.05790 -0.00001 -0.05672 -0.02412 -0.00981 36 2S 0.12606 0.00000 0.11603 0.04561 0.01972 37 2PX 0.13058 -0.00004 0.00623 -0.10406 -0.00655 38 2PY 0.23419 0.00024 0.35070 0.17907 0.07857 39 2PZ -0.00010 0.19448 -0.00049 0.00019 0.22209 40 3S 0.21013 0.00008 0.23995 0.12118 0.04151 41 3PX 0.07171 -0.00001 -0.00492 -0.06532 -0.00347 42 3PY 0.12948 0.00011 0.19350 0.09674 0.04485 43 3PZ -0.00006 0.11362 -0.00029 0.00012 0.13869 44 4XX -0.00120 0.00000 0.00082 0.00050 0.00024 45 4YY -0.01757 -0.00003 -0.02517 -0.01372 -0.00494 46 4ZZ 0.00137 0.00001 0.00054 -0.00058 0.00007 47 4XY -0.01078 0.00000 -0.00015 0.00862 0.00026 48 4XZ 0.00001 -0.00159 0.00000 -0.00001 -0.00102 49 4YZ 0.00001 -0.01512 0.00004 -0.00001 -0.01553 50 6 C 1S -0.01428 -0.00007 -0.00685 0.01491 -0.00378 51 2S 0.02459 0.00018 0.01152 -0.03360 0.01180 52 2PX -0.06407 -0.00103 0.08414 0.29247 -0.04243 53 2PY -0.15260 0.00063 0.06697 -0.07604 0.11714 54 2PZ -0.00024 0.16942 -0.00005 0.00060 -0.14412 55 3S 0.07752 0.00008 0.05970 -0.03928 0.00476 56 3PX 0.02020 -0.00049 0.07952 0.10889 -0.02404 57 3PY -0.06125 0.00018 0.02251 -0.04296 0.05143 58 3PZ 0.00003 0.09916 -0.00004 0.00027 -0.07869 59 4XX -0.01004 0.00001 0.00245 0.00843 0.00520 60 4YY 0.00341 0.00007 -0.00267 -0.00570 -0.00262 61 4ZZ 0.00874 -0.00011 -0.00328 -0.00017 -0.00503 62 4XY -0.00697 -0.00006 -0.00089 0.01218 -0.00234 63 4XZ 0.00001 0.00889 0.00000 0.00005 0.00765 64 4YZ -0.00003 -0.01026 0.00002 -0.00009 0.00790 65 7 H 1S 0.07129 -0.08475 -0.02707 -0.00403 0.03510 66 2S 0.05699 -0.05890 -0.03720 0.00450 0.01546 67 8 H 1S 0.07150 0.08412 -0.02736 -0.00301 -0.11906 68 2S 0.05707 0.05834 -0.03753 0.00542 -0.08884 69 9 C 1S -0.01428 -0.00002 0.00685 0.01491 -0.00369 70 2S 0.02459 0.00009 -0.01152 -0.03360 0.01162 71 2PX 0.06407 0.00120 0.08414 -0.29247 0.04197 72 2PY 0.15260 -0.00051 0.06697 0.07604 -0.11654 73 2PZ -0.00001 -0.16942 0.00024 -0.00022 -0.14448 74 3S 0.07752 -0.00022 -0.05970 -0.03928 0.00443 75 3PX -0.02020 0.00067 0.07952 -0.10889 0.02381 76 3PY 0.06125 -0.00007 0.02251 0.04296 -0.05097 77 3PZ -0.00012 -0.09916 0.00016 -0.00007 -0.07883 78 4XX -0.01004 0.00002 -0.00245 0.00843 0.00524 79 4YY 0.00341 0.00007 0.00267 -0.00570 -0.00255 80 4ZZ 0.00874 -0.00010 0.00328 -0.00017 -0.00514 81 4XY -0.00697 -0.00006 0.00090 0.01218 -0.00232 82 4XZ 0.00000 0.00889 -0.00002 0.00007 -0.00768 83 4YZ -0.00004 -0.01026 0.00000 -0.00007 -0.00784 84 10 H 1S 0.07116 -0.08475 0.02721 -0.00382 -0.11909 85 2S 0.05686 -0.05888 0.03725 0.00463 -0.08885 86 11 H 1S 0.07164 0.08411 0.02723 -0.00322 0.03459 87 2S 0.05720 0.05837 0.03747 0.00530 0.01511 88 12 N 1S -0.00736 -0.00003 0.00647 0.00921 -0.00525 89 2S 0.01422 0.00005 -0.01612 -0.02103 0.01156 90 2PX 0.09645 0.00063 0.00320 -0.12632 0.02156 91 2PY -0.06834 0.00019 0.09210 -0.04598 -0.01460 92 2PZ -0.00007 -0.17739 0.00021 -0.00082 0.19697 93 3S 0.04897 0.00021 -0.02266 -0.05028 0.02918 94 3PX 0.07803 0.00037 -0.01111 -0.06837 0.01468 95 3PY -0.03466 0.00001 0.02798 -0.00926 -0.00500 96 3PZ -0.00002 -0.12235 0.00013 -0.00057 0.14083 97 4XX -0.00287 -0.00004 -0.00719 0.01389 -0.00009 98 4YY -0.00292 0.00002 0.00998 -0.01065 -0.00164 99 4ZZ -0.00073 -0.00001 -0.00047 0.00041 -0.00029 100 4XY 0.00023 -0.00002 -0.00336 0.00417 -0.00011 101 4XZ -0.00001 -0.00591 0.00000 0.00000 0.00396 102 4YZ 0.00000 0.00411 0.00000 0.00001 -0.00450 103 13 H 1S -0.02721 0.00019 0.06438 -0.06074 -0.00739 104 2S -0.01650 0.00015 0.06195 -0.04947 -0.01606 105 14 H 1S -0.03203 -0.00032 -0.03900 0.09163 -0.00430 106 2S -0.00687 -0.00025 -0.03901 0.07806 -0.00247 107 15 C 1S 0.05780 -0.00003 -0.02874 -0.01570 0.00204 108 2S -0.13218 0.00008 0.06990 0.02811 -0.00570 109 2PX -0.16118 -0.00040 -0.07303 0.22578 0.01749 110 2PY 0.13833 -0.00026 -0.23028 0.13700 0.05208 111 2PZ -0.00024 -0.24370 0.00009 -0.00053 0.20487 112 3S -0.16500 -0.00001 0.06196 0.09273 0.00506 113 3PX -0.06203 0.00015 0.01702 0.06872 0.01094 114 3PY -0.04243 0.00002 -0.00645 0.05044 0.00075 115 3PZ -0.00019 -0.11594 0.00016 -0.00031 0.10798 116 4XX 0.00567 -0.00001 -0.01372 0.00195 0.00480 117 4YY 0.00579 0.00000 0.00424 -0.00312 -0.00267 118 4ZZ 0.00472 -0.00001 -0.00509 0.00200 0.00040 119 4XY -0.00170 -0.00004 0.00595 0.00473 -0.00456 120 4XZ 0.00000 0.00381 -0.00001 0.00004 -0.01214 121 4YZ 0.00000 0.00167 0.00000 0.00001 -0.00763 122 16 O 1S -0.05790 0.00013 0.05672 -0.02412 -0.00981 123 2S 0.12606 -0.00026 -0.11603 0.04561 0.01974 124 2PX -0.13058 0.00004 0.00623 0.10406 0.00630 125 2PY -0.23419 0.00084 0.35070 -0.17907 -0.07853 126 2PZ -0.00046 -0.19448 0.00059 -0.00081 0.22249 127 3S 0.21013 -0.00052 -0.23995 0.12118 0.04148 128 3PX -0.07171 -0.00002 -0.00492 0.06532 0.00328 129 3PY -0.12948 0.00047 0.19350 -0.09674 -0.04483 130 3PZ -0.00026 -0.11362 0.00033 -0.00048 0.13894 131 4XX -0.00120 0.00000 -0.00082 0.00050 0.00024 132 4YY -0.01757 0.00007 0.02517 -0.01372 -0.00493 133 4ZZ 0.00137 -0.00003 -0.00054 -0.00058 0.00008 134 4XY -0.01078 0.00000 0.00015 0.00862 0.00024 135 4XZ -0.00001 -0.00159 0.00000 0.00001 0.00102 136 4YZ -0.00004 -0.01512 0.00005 -0.00006 0.01555 26 27 28 29 30 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.36912 -0.34262 -0.26464 -0.26419 -0.25268 1 1 N 1S 0.01302 0.00002 0.00000 -0.00004 -0.02842 2 2S -0.02869 -0.00008 0.00000 0.00008 0.06000 3 2PX 0.05416 0.00020 -0.00028 0.00019 -0.08439 4 2PY -0.03576 -0.00003 0.00042 -0.00028 0.08458 5 2PZ 0.08002 -0.10613 0.34169 -0.35545 0.00050 6 3S -0.07232 0.00014 -0.00007 0.00031 0.20671 7 3PX 0.03678 -0.00005 -0.00030 0.00019 -0.05788 8 3PY -0.01213 0.00008 0.00035 -0.00018 0.07527 9 3PZ 0.05720 -0.07190 0.29829 -0.30972 0.00045 10 4XX 0.00026 0.00000 0.00000 -0.00001 -0.00539 11 4YY 0.00404 -0.00001 0.00000 -0.00001 -0.00416 12 4ZZ 0.00070 -0.00001 0.00000 -0.00001 -0.00165 13 4XY 0.00029 0.00000 0.00000 0.00000 -0.00022 14 4XZ -0.00160 0.00075 -0.00036 0.00027 0.00000 15 4YZ 0.00182 -0.00322 -0.00242 0.00207 0.00000 16 2 H 1S 0.01807 -0.00005 -0.00001 -0.00007 -0.03164 17 2S 0.03968 0.00007 0.00002 -0.00001 -0.04354 18 3 H 1S 0.01094 0.00007 0.00002 -0.00002 -0.01873 19 2S 0.00641 0.00008 0.00005 -0.00009 -0.06807 20 4 C 1S -0.00511 -0.00001 -0.00001 0.00001 0.01062 21 2S 0.01422 0.00007 0.00001 -0.00004 -0.02888 22 2PX 0.04288 0.00020 0.00000 0.00005 0.07013 23 2PY 0.12901 0.00013 -0.00007 0.00009 0.02810 24 2PZ 0.08296 -0.10703 -0.03472 0.03067 -0.00004 25 3S -0.01209 -0.00048 -0.00013 0.00020 0.00624 26 3PX 0.02687 -0.00001 0.00012 -0.00041 -0.11416 27 3PY 0.00203 0.00011 -0.00019 -0.00003 -0.00155 28 3PZ 0.04382 -0.06764 -0.03684 0.03969 -0.00021 29 4XX -0.01187 0.00000 -0.00002 0.00001 -0.00503 30 4YY 0.00665 0.00001 -0.00006 0.00006 0.00773 31 4ZZ -0.00106 -0.00002 0.00006 -0.00007 -0.00177 32 4XY 0.01135 0.00001 0.00004 -0.00009 -0.03464 33 4XZ 0.00491 -0.01096 0.00904 -0.01111 0.00005 34 4YZ 0.00310 -0.01209 -0.02737 0.02577 -0.00009 35 5 O 1S 0.02423 0.00005 -0.00001 0.00000 0.00150 36 2S -0.04872 -0.00013 -0.00003 -0.00002 -0.00398 37 2PX 0.01551 -0.00003 0.00029 -0.00096 -0.40441 38 2PY -0.19340 -0.00053 -0.00019 0.00023 0.03497 39 2PZ 0.09050 -0.18538 -0.29473 0.27473 -0.00099 40 3S -0.10243 -0.00019 0.00020 0.00004 0.00336 41 3PX 0.00810 -0.00001 0.00017 -0.00065 -0.27789 42 3PY -0.11037 -0.00036 -0.00019 0.00015 0.02409 43 3PZ 0.05652 -0.12353 -0.21391 0.19632 -0.00070 44 4XX -0.00058 0.00000 -0.00002 0.00001 0.00334 45 4YY 0.01211 0.00004 0.00001 -0.00002 -0.00277 46 4ZZ -0.00013 -0.00003 -0.00003 0.00001 -0.00013 47 4XY -0.00060 0.00000 -0.00001 0.00003 0.01375 48 4XZ -0.00042 0.00165 0.00292 -0.00284 0.00000 49 4YZ -0.00632 0.01113 0.01402 -0.01276 0.00004 50 6 C 1S 0.00928 -0.00003 -0.00001 0.00005 0.02576 51 2S -0.02906 0.00005 -0.00009 -0.00009 -0.04637 52 2PX 0.10492 -0.00019 0.00004 -0.00019 -0.12769 53 2PY -0.28951 -0.00054 0.00003 -0.00023 -0.07717 54 2PZ -0.05871 0.26497 0.00674 0.04434 -0.00038 55 3S -0.01146 0.00017 0.00060 -0.00041 -0.21589 56 3PX 0.05932 0.00007 -0.00034 -0.00046 -0.17153 57 3PY -0.12695 -0.00014 0.00059 -0.00071 -0.09005 58 3PZ -0.03200 0.13036 -0.00410 0.03338 -0.00055 59 4XX -0.01293 0.00001 0.00000 0.00000 -0.00608 60 4YY 0.00639 0.00014 0.00000 0.00003 0.00774 61 4ZZ 0.01262 -0.00016 -0.00002 -0.00002 0.00399 62 4XY 0.00580 -0.00003 -0.00001 0.00000 0.00000 63 4XZ 0.00314 0.00069 0.00157 0.00066 -0.00001 64 4YZ 0.00311 -0.02574 -0.00228 -0.00136 0.00001 65 7 H 1S 0.13516 -0.16212 -0.00632 -0.02200 0.02743 66 2S 0.11193 -0.16758 -0.01301 0.01249 0.06101 67 8 H 1S 0.07361 0.16191 0.00626 0.02200 0.02731 68 2S 0.07038 0.16741 0.01323 -0.01269 0.06140 69 9 C 1S 0.00931 -0.00005 0.00001 0.00005 0.02576 70 2S -0.02913 0.00009 0.00009 -0.00012 -0.04637 71 2PX -0.10511 0.00022 0.00002 0.00025 0.12769 72 2PY 0.28975 0.00057 0.00006 0.00025 0.07717 73 2PZ -0.05780 -0.26497 0.00674 -0.04434 0.00053 74 3S -0.01160 0.00026 -0.00062 -0.00029 -0.21589 75 3PX -0.05941 -0.00013 -0.00047 0.00066 0.17153 76 3PY 0.12714 0.00018 0.00038 0.00061 0.09005 77 3PZ -0.03166 -0.13036 -0.00411 -0.03338 0.00064 78 4XX -0.01291 0.00001 -0.00001 0.00000 -0.00608 79 4YY 0.00642 0.00014 0.00000 0.00003 0.00774 80 4ZZ 0.01257 -0.00016 0.00003 -0.00002 0.00399 81 4XY 0.00582 -0.00002 0.00001 0.00000 0.00000 82 4XZ -0.00305 0.00069 -0.00157 0.00066 -0.00001 83 4YZ -0.00324 -0.02574 0.00228 -0.00136 0.00002 84 10 H 1S 0.07291 -0.16210 0.00634 -0.02200 0.02748 85 2S 0.06988 -0.16762 0.01311 0.01251 0.06102 86 11 H 1S 0.13563 0.16192 -0.00624 0.02200 0.02726 87 2S 0.11228 0.16737 -0.01312 -0.01267 0.06139 88 12 N 1S 0.01303 0.00001 -0.00001 -0.00007 -0.02842 89 2S -0.02873 -0.00004 0.00003 0.00015 0.06000 90 2PX -0.05443 -0.00015 -0.00029 -0.00015 0.08439 91 2PY 0.03583 -0.00010 -0.00008 -0.00028 -0.08458 92 2PZ 0.07901 0.10613 0.34168 0.35546 -0.00067 93 3S -0.07236 0.00012 0.00005 0.00044 0.20671 94 3PX -0.03692 0.00002 -0.00031 -0.00017 0.05788 95 3PY 0.01217 -0.00012 -0.00006 -0.00029 -0.07527 96 3PZ 0.05648 0.07190 0.29828 0.30973 -0.00061 97 4XX 0.00027 0.00000 0.00000 -0.00001 -0.00539 98 4YY 0.00403 0.00000 0.00000 -0.00001 -0.00416 99 4ZZ 0.00070 -0.00001 0.00000 -0.00001 -0.00165 100 4XY 0.00030 0.00000 0.00000 0.00000 -0.00022 101 4XZ 0.00159 0.00075 0.00036 0.00027 0.00000 102 4YZ -0.00181 -0.00322 0.00242 0.00207 0.00000 103 13 H 1S 0.01804 -0.00004 -0.00001 -0.00010 -0.03164 104 2S 0.03969 0.00004 -0.00004 -0.00006 -0.04354 105 14 H 1S 0.01100 0.00004 -0.00003 -0.00005 -0.01873 106 2S 0.00648 0.00005 -0.00004 -0.00012 -0.06807 107 15 C 1S -0.00513 0.00000 0.00001 0.00001 0.01062 108 2S 0.01426 0.00005 -0.00002 -0.00006 -0.02888 109 2PX -0.04288 -0.00014 0.00000 -0.00005 -0.07013 110 2PY -0.12899 -0.00020 -0.00004 -0.00005 -0.02810 111 2PZ 0.08210 0.10703 -0.03472 -0.03068 -0.00003 112 3S -0.01201 -0.00041 -0.00001 0.00027 0.00624 113 3PX -0.02686 -0.00008 -0.00002 0.00045 0.11416 114 3PY -0.00203 -0.00022 -0.00009 0.00015 0.00155 115 3PZ 0.04332 0.06764 -0.03684 -0.03969 0.00017 116 4XX -0.01187 0.00000 0.00001 0.00000 -0.00503 117 4YY 0.00666 0.00003 -0.00002 -0.00001 0.00773 118 4ZZ -0.00108 -0.00004 0.00002 0.00001 -0.00177 119 4XY 0.01137 0.00002 -0.00002 -0.00008 -0.03464 120 4XZ -0.00487 -0.01096 -0.00904 -0.01112 0.00000 121 4YZ -0.00305 -0.01209 0.02736 0.02578 -0.00006 122 16 O 1S 0.02423 0.00003 0.00000 0.00000 0.00150 123 2S -0.04871 -0.00006 0.00002 -0.00001 -0.00398 124 2PX -0.01562 -0.00004 0.00019 0.00109 0.40441 125 2PY 0.19342 0.00004 0.00033 0.00020 -0.03497 126 2PZ 0.08952 0.18538 -0.29473 -0.27474 0.00074 127 3S -0.10244 -0.00011 -0.00013 0.00007 0.00336 128 3PX -0.00818 -0.00002 0.00013 0.00073 0.27789 129 3PY 0.11038 0.00003 0.00020 0.00016 -0.02409 130 3PZ 0.05590 0.12353 -0.21390 -0.19633 0.00052 131 4XX -0.00058 0.00000 0.00001 0.00001 0.00334 132 4YY 0.01212 0.00000 0.00003 0.00001 -0.00277 133 4ZZ -0.00012 0.00001 -0.00001 -0.00003 -0.00013 134 4XY -0.00061 -0.00001 0.00001 0.00004 0.01375 135 4XZ 0.00041 0.00165 -0.00292 -0.00284 0.00002 136 4YZ 0.00626 0.01113 -0.01402 -0.01276 0.00003 31 32 33 34 35 (A)--O (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.24195 0.02864 0.03766 0.07217 0.07695 1 1 N 1S 0.02613 -0.00001 -0.00015 -0.07965 -0.07756 2 2S -0.05554 0.00003 0.00025 0.14141 0.13110 3 2PX 0.06928 0.00018 0.00018 0.07178 0.07061 4 2PY -0.08198 -0.00037 -0.00049 -0.11959 -0.11374 5 2PZ 0.00021 -0.16310 -0.16812 0.00061 0.00025 6 3S -0.20222 -0.00009 0.00178 0.96591 1.01331 7 3PX 0.04996 0.00039 0.00038 0.21781 0.18092 8 3PY -0.06858 -0.00085 -0.00095 -0.29764 -0.24181 9 3PZ 0.00017 -0.22365 -0.23009 0.00123 0.00052 10 4XX 0.00274 0.00003 -0.00001 -0.01441 -0.01068 11 4YY 0.00525 0.00001 0.00001 -0.01147 -0.01341 12 4ZZ 0.00110 -0.00004 -0.00009 -0.01669 -0.01897 13 4XY 0.00020 -0.00003 -0.00005 -0.00102 0.00086 14 4XZ 0.00000 -0.01658 -0.01756 0.00005 0.00001 15 4YZ -0.00001 0.01187 0.01362 -0.00005 0.00001 16 2 H 1S 0.03593 -0.00010 -0.00010 -0.06028 -0.06587 17 2S 0.05200 -0.00072 -0.00166 -0.89817 -0.88378 18 3 H 1S 0.00852 0.00003 -0.00015 -0.06529 -0.05117 19 2S 0.06247 0.00010 -0.00084 -0.63171 -0.59058 20 4 C 1S -0.00693 -0.00005 0.00002 0.00659 0.01701 21 2S 0.01361 -0.00005 -0.00005 -0.00561 -0.01174 22 2PX -0.04428 -0.00048 -0.00041 -0.05924 -0.04373 23 2PY -0.02196 0.00027 0.00044 0.02482 0.02237 24 2PZ -0.00007 0.36466 0.39777 -0.00122 0.00004 25 3S 0.06340 0.00134 0.00017 -0.01370 -0.19219 26 3PX 0.08551 -0.00034 -0.00025 0.06167 -0.02774 27 3PY -0.01442 0.00015 0.00050 -0.08698 -0.08106 28 3PZ 0.00004 0.35861 0.37963 -0.00121 0.00002 29 4XX 0.00826 -0.00002 0.00003 0.00511 0.00381 30 4YY -0.00842 -0.00001 -0.00003 -0.00062 0.00654 31 4ZZ 0.00097 0.00001 0.00001 -0.00118 -0.00374 32 4XY 0.03304 0.00001 0.00001 -0.00175 0.00106 33 4XZ -0.00002 -0.01202 -0.00975 0.00003 0.00001 34 4YZ 0.00004 -0.01440 -0.01328 0.00002 -0.00001 35 5 O 1S 0.00316 0.00000 0.00001 -0.00737 -0.01587 36 2S -0.00759 0.00007 0.00000 0.01125 0.03229 37 2PX 0.42935 0.00021 0.00046 0.06348 0.03394 38 2PY -0.03839 -0.00022 -0.00027 -0.01740 -0.03896 39 2PZ 0.00033 -0.27523 -0.25237 0.00076 -0.00004 40 3S -0.02282 -0.00028 -0.00021 0.08988 0.16732 41 3PX 0.30455 0.00025 0.00041 0.03323 0.02251 42 3PY -0.02254 -0.00010 -0.00022 -0.04141 -0.09245 43 3PZ 0.00025 -0.28370 -0.27895 0.00092 0.00003 44 4XX -0.00227 0.00001 0.00001 -0.00516 -0.00540 45 4YY 0.00212 0.00001 0.00000 0.00179 0.00452 46 4ZZ 0.00010 0.00004 0.00001 -0.00302 -0.00505 47 4XY -0.01639 0.00001 -0.00001 0.00231 0.00233 48 4XZ 0.00001 -0.00364 -0.00100 0.00000 -0.00001 49 4YZ -0.00001 -0.00209 -0.00482 0.00001 -0.00001 50 6 C 1S -0.01558 0.00012 -0.00016 -0.04529 -0.04030 51 2S 0.02449 -0.00024 0.00014 0.04663 0.04670 52 2PX 0.12189 0.00006 -0.00034 -0.03831 0.04293 53 2PY 0.10415 -0.00026 0.00015 -0.00132 -0.09673 54 2PZ 0.00009 0.02390 0.02124 0.00033 0.00008 55 3S 0.15036 -0.00146 0.00222 0.73695 0.56357 56 3PX 0.04420 -0.00032 -0.00113 -0.24771 -0.02536 57 3PY 0.08825 -0.00027 0.00054 0.12565 -0.25842 58 3PZ 0.00026 0.23855 0.13736 0.00082 -0.00005 59 4XX 0.00260 -0.00004 -0.00009 -0.00415 -0.00650 60 4YY -0.00085 -0.00006 -0.00004 -0.00529 -0.00173 61 4ZZ -0.00445 0.00010 0.00008 -0.00043 -0.00370 62 4XY 0.00169 0.00002 0.00004 0.00891 0.00298 63 4XZ 0.00000 0.02093 0.01715 -0.00006 0.00000 64 4YZ 0.00003 0.01717 0.01520 -0.00006 -0.00001 65 7 H 1S -0.03381 0.07249 0.07447 0.00498 0.00935 66 2S -0.01683 0.29563 0.28413 -0.21432 -0.37474 67 8 H 1S -0.03402 -0.07214 -0.07414 0.00536 0.00938 68 2S -0.01696 -0.29351 -0.28380 -0.21422 -0.37616 69 9 C 1S 0.01558 0.00017 0.00023 0.04529 -0.04030 70 2S -0.02449 -0.00028 -0.00028 -0.04663 0.04670 71 2PX 0.12189 -0.00029 -0.00036 -0.03831 -0.04293 72 2PY 0.10415 0.00027 0.00022 -0.00132 0.09673 73 2PZ 0.00005 -0.02390 0.02124 0.00019 0.00016 74 3S -0.15036 -0.00212 -0.00304 -0.73693 0.56359 75 3PX 0.04420 -0.00010 -0.00117 -0.24771 0.02537 76 3PY 0.08825 0.00047 0.00025 0.12567 0.25842 77 3PZ 0.00008 -0.23855 0.13736 0.00066 0.00066 78 4XX -0.00260 -0.00001 0.00008 0.00415 -0.00650 79 4YY 0.00085 -0.00007 0.00006 0.00529 -0.00173 80 4ZZ 0.00445 0.00011 -0.00009 0.00043 -0.00370 81 4XY -0.00168 -0.00001 0.00000 -0.00891 0.00298 82 4XZ 0.00001 0.02093 -0.01715 0.00005 0.00000 83 4YZ -0.00003 0.01717 -0.01520 0.00004 -0.00002 84 10 H 1S 0.03380 0.07243 -0.07441 -0.00504 0.00928 85 2S 0.01695 0.29569 -0.28357 0.21435 -0.37553 86 11 H 1S 0.03403 -0.07220 0.07421 -0.00529 0.00945 87 2S 0.01684 -0.29345 0.28436 0.21415 -0.37538 88 12 N 1S -0.02613 0.00000 0.00021 0.07964 -0.07757 89 2S 0.05554 0.00001 -0.00037 -0.14141 0.13110 90 2PX 0.06928 -0.00018 0.00017 0.07178 -0.07061 91 2PY -0.08198 0.00007 -0.00020 -0.11958 0.11374 92 2PZ -0.00003 0.16310 -0.16812 0.00043 -0.00014 93 3S 0.20222 -0.00024 -0.00244 -0.96588 1.01333 94 3PX 0.04995 -0.00031 0.00041 0.21781 -0.18092 95 3PY -0.06858 0.00037 -0.00051 -0.29764 0.24181 96 3PZ -0.00004 0.22365 -0.23009 0.00078 -0.00031 97 4XX -0.00274 0.00004 0.00002 0.01441 -0.01068 98 4YY -0.00525 -0.00003 0.00003 0.01147 -0.01341 99 4ZZ -0.00110 -0.00001 0.00006 0.01669 -0.01897 100 4XY -0.00020 0.00000 0.00001 0.00102 0.00086 101 4XZ 0.00000 -0.01658 0.01756 -0.00004 0.00002 102 4YZ 0.00000 0.01187 -0.01362 0.00003 0.00000 103 13 H 1S -0.03593 -0.00011 0.00015 0.06028 -0.06587 104 2S -0.05199 -0.00048 0.00191 0.89815 -0.88381 105 14 H 1S -0.00852 0.00003 0.00020 0.06528 -0.05117 106 2S -0.06247 0.00019 0.00124 0.63169 -0.59060 107 15 C 1S 0.00693 -0.00003 -0.00006 -0.00659 0.01701 108 2S -0.01361 -0.00005 0.00011 0.00561 -0.01174 109 2PX -0.04428 0.00042 -0.00032 -0.05924 0.04373 110 2PY -0.02196 0.00032 -0.00015 0.02482 -0.02237 111 2PZ -0.00008 -0.36466 0.39777 -0.00100 0.00010 112 3S -0.06340 0.00097 0.00040 0.01369 -0.19219 113 3PX 0.08551 0.00021 -0.00026 0.06167 0.02773 114 3PY -0.01442 0.00044 -0.00015 -0.08698 0.08107 115 3PZ 0.00003 -0.35861 0.37963 -0.00114 0.00023 116 4XX -0.00826 -0.00001 -0.00004 -0.00511 0.00381 117 4YY 0.00842 0.00004 -0.00001 0.00062 0.00654 118 4ZZ -0.00097 -0.00003 0.00004 0.00118 -0.00374 119 4XY -0.03304 0.00003 -0.00001 0.00175 0.00106 120 4XZ -0.00003 -0.01202 0.00975 -0.00003 0.00001 121 4YZ -0.00003 -0.01440 0.01328 -0.00002 0.00001 122 16 O 1S -0.00316 0.00001 0.00002 0.00737 -0.01587 123 2S 0.00759 0.00003 -0.00006 -0.01124 0.03229 124 2PX 0.42935 -0.00026 0.00032 0.06348 -0.03394 125 2PY -0.03839 -0.00018 0.00014 -0.01740 0.03896 126 2PZ 0.00039 0.27523 -0.25237 0.00060 -0.00001 127 3S 0.02282 -0.00020 -0.00003 -0.08987 0.16732 128 3PX 0.30454 -0.00026 0.00031 0.03323 -0.02251 129 3PY -0.02254 -0.00031 0.00015 -0.04141 0.09245 130 3PZ 0.00030 0.28370 -0.27895 0.00070 0.00001 131 4XX 0.00227 0.00001 0.00000 0.00516 -0.00540 132 4YY -0.00212 0.00000 -0.00003 -0.00179 0.00452 133 4ZZ -0.00010 0.00002 0.00001 0.00302 -0.00505 134 4XY 0.01639 0.00001 0.00000 -0.00231 0.00233 135 4XZ 0.00002 -0.00364 0.00100 0.00000 0.00000 136 4YZ 0.00001 -0.00209 0.00482 -0.00002 0.00001 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.11525 0.11948 0.14105 0.15766 0.16687 1 1 N 1S 0.03325 -0.02905 0.00031 -0.00014 -0.02393 2 2S -0.05685 0.04662 0.00071 0.00004 0.03298 3 2PX -0.12924 0.14621 0.16393 -0.00015 -0.07556 4 2PY -0.01027 0.17247 0.21205 -0.00089 -0.11191 5 2PZ -0.00007 -0.00027 -0.00037 0.08882 -0.00093 6 3S -0.38306 0.40467 0.01568 0.00223 0.30935 7 3PX -0.32036 0.35522 0.44987 -0.00093 -0.24979 8 3PY 0.02418 0.48459 0.62122 -0.00231 -0.26746 9 3PZ -0.00048 -0.00050 -0.00083 0.10265 -0.00094 10 4XX 0.01276 -0.01689 -0.00445 -0.00007 -0.00167 11 4YY 0.00670 0.00322 0.00916 -0.00016 -0.01493 12 4ZZ 0.00251 -0.00486 -0.00234 0.00000 -0.00258 13 4XY 0.00132 -0.00056 -0.00344 0.00005 0.00752 14 4XZ 0.00001 -0.00004 -0.00003 0.00966 -0.00014 15 4YZ 0.00003 -0.00001 0.00002 -0.00269 0.00004 16 2 H 1S 0.02065 0.03620 0.06677 -0.00067 -0.07656 17 2S 0.11816 0.60849 0.97804 -0.00498 -0.66969 18 3 H 1S 0.05751 -0.08165 -0.05870 0.00014 0.03119 19 2S 0.70081 -1.00517 -0.95059 0.00151 0.35849 20 4 C 1S 0.01427 0.02212 0.00497 0.00009 0.01450 21 2S 0.02393 -0.05501 0.01851 -0.00054 -0.04607 22 2PX 0.04140 0.05825 0.04461 0.00002 -0.06131 23 2PY -0.03425 0.08091 0.01623 0.00011 0.02335 24 2PZ 0.00056 0.00021 0.00082 -0.09781 0.00109 25 3S -0.36586 -0.24734 -0.19379 0.00036 -0.17560 26 3PX -0.13050 -0.01663 -0.10461 0.00027 -0.07011 27 3PY -0.04192 0.10722 -0.14788 -0.00051 -0.07258 28 3PZ 0.00061 0.00031 0.00133 -0.28655 0.00271 29 4XX 0.00087 0.02070 0.01913 -0.00012 -0.00738 30 4YY 0.01548 -0.02163 -0.01495 0.00004 0.00222 31 4ZZ -0.00620 0.00070 -0.00139 0.00003 0.00103 32 4XY 0.00155 -0.00466 0.00377 -0.00003 -0.00989 33 4XZ -0.00001 0.00001 0.00003 -0.00490 0.00004 34 4YZ -0.00002 0.00000 0.00002 0.00362 -0.00006 35 5 O 1S -0.01664 0.00476 -0.00775 -0.00003 -0.00988 36 2S 0.02877 -0.00965 -0.00164 0.00032 0.02929 37 2PX -0.08215 0.01462 -0.03593 -0.00005 0.01034 38 2PY -0.03931 0.05001 0.03980 -0.00021 -0.01872 39 2PZ -0.00045 -0.00020 -0.00049 0.08655 -0.00086 40 3S 0.20453 -0.03871 0.18972 -0.00026 0.10458 41 3PX -0.04715 0.01571 -0.02565 0.00011 0.03457 42 3PY -0.11709 0.03655 -0.04491 -0.00011 -0.06817 43 3PZ -0.00038 -0.00026 -0.00058 0.11335 -0.00110 44 4XX -0.00375 0.00198 -0.00817 0.00009 0.00174 45 4YY 0.00191 0.00491 0.00365 0.00010 0.00612 46 4ZZ -0.00865 -0.00045 -0.00869 0.00007 0.00064 47 4XY 0.00034 -0.00257 -0.00143 0.00000 0.00503 48 4XZ -0.00001 -0.00001 0.00000 0.00164 -0.00004 49 4YZ -0.00001 0.00000 -0.00003 -0.00160 0.00001 50 6 C 1S -0.06659 0.00997 -0.03963 0.00118 0.08470 51 2S 0.09300 0.01886 0.07312 -0.00124 -0.09669 52 2PX -0.04066 0.07002 0.06169 0.00116 0.04435 53 2PY -0.11414 0.14104 -0.01246 0.00065 0.14740 54 2PZ -0.00041 -0.00012 -0.00069 0.30776 -0.00298 55 3S 1.08212 -0.44563 0.47791 -0.02076 -1.45363 56 3PX -0.12438 0.20140 -0.01530 0.00466 0.19476 57 3PY -0.63651 0.24660 -0.25684 0.00075 0.36559 58 3PZ -0.00202 -0.00068 -0.00309 0.78070 -0.00746 59 4XX -0.00016 -0.01821 -0.00145 0.00004 0.00130 60 4YY 0.00408 0.01432 0.00326 0.00006 0.01242 61 4ZZ -0.01483 0.00873 -0.00529 0.00016 0.00508 62 4XY -0.01102 0.00134 -0.00459 -0.00004 -0.00241 63 4XZ 0.00001 0.00002 0.00001 -0.01713 0.00019 64 4YZ 0.00012 -0.00001 0.00007 0.01388 -0.00014 65 7 H 1S -0.03304 0.03513 -0.02092 0.06146 0.04534 66 2S -0.81652 0.41009 -0.37292 1.00236 0.90855 67 8 H 1S -0.03345 0.03540 -0.02108 -0.06055 0.04679 68 2S -0.81737 0.41364 -0.36936 -0.97948 0.93094 69 9 C 1S -0.06659 -0.00997 -0.03963 -0.00115 -0.08470 70 2S 0.09300 -0.01886 0.07312 0.00120 0.09669 71 2PX 0.04065 0.07002 -0.06169 0.00111 0.04435 72 2PY 0.11413 0.14104 0.01246 0.00043 0.14740 73 2PZ 0.00069 0.00001 0.00050 0.30776 -0.00310 74 3S 1.08212 0.44565 0.47790 0.02010 1.45364 75 3PX 0.12438 0.20140 0.01530 0.00427 0.19476 76 3PY 0.63651 0.24661 0.25684 0.00005 0.36560 77 3PZ 0.00266 -0.00026 0.00254 0.78069 -0.00794 78 4XX -0.00016 0.01821 -0.00145 -0.00003 -0.00130 79 4YY 0.00408 -0.01432 0.00326 -0.00008 -0.01242 80 4ZZ -0.01483 -0.00873 -0.00529 -0.00015 -0.00508 81 4XY -0.01102 -0.00134 -0.00459 0.00003 0.00241 82 4XZ 0.00000 -0.00003 -0.00001 0.01713 -0.00019 83 4YZ 0.00011 0.00001 0.00008 -0.01388 0.00015 84 10 H 1S -0.03310 -0.03513 -0.02089 -0.06148 -0.04531 85 2S -0.81740 -0.41041 -0.37234 -1.00176 -0.90809 86 11 H 1S -0.03339 -0.03541 -0.02112 0.06053 -0.04681 87 2S -0.81650 -0.41335 -0.36995 0.98006 -0.93141 88 12 N 1S 0.03325 0.02905 0.00031 0.00020 0.02393 89 2S -0.05685 -0.04662 0.00071 -0.00015 -0.03297 90 2PX 0.12924 0.14621 -0.16393 -0.00040 -0.07556 91 2PY 0.01027 0.17247 -0.21205 -0.00120 -0.11191 92 2PZ 0.00018 0.00004 -0.00003 0.08881 -0.00111 93 3S -0.38304 -0.40468 0.01568 -0.00317 -0.30934 94 3PX 0.32035 0.35523 -0.44988 -0.00170 -0.24979 95 3PY -0.02419 0.48459 -0.62122 -0.00275 -0.26746 96 3PZ 0.00051 0.00033 -0.00024 0.10265 -0.00136 97 4XX 0.01276 0.01689 -0.00445 0.00005 0.00167 98 4YY 0.00670 -0.00322 0.00915 0.00017 0.01493 99 4ZZ 0.00251 0.00486 -0.00234 0.00003 0.00258 100 4XY 0.00132 0.00056 -0.00344 -0.00005 -0.00752 101 4XZ 0.00000 0.00003 -0.00002 -0.00966 0.00012 102 4YZ 0.00003 0.00000 0.00003 0.00269 -0.00002 103 13 H 1S 0.02065 -0.03620 0.06677 0.00077 0.07656 104 2S 0.11816 -0.60849 0.97804 0.00633 0.66967 105 14 H 1S 0.05751 0.08165 -0.05870 -0.00025 -0.03119 106 2S 0.70079 1.00517 -0.95060 -0.00241 -0.35849 107 15 C 1S 0.01427 -0.02212 0.00497 -0.00013 -0.01450 108 2S 0.02393 0.05501 0.01851 0.00055 0.04607 109 2PX -0.04140 0.05825 -0.04461 -0.00019 -0.06130 110 2PY 0.03425 0.08091 -0.01623 0.00026 0.02335 111 2PZ -0.00042 0.00023 -0.00058 -0.09781 0.00114 112 3S -0.36587 0.24733 -0.19379 0.00075 0.17559 113 3PX 0.13050 -0.01663 0.10461 -0.00035 -0.07010 114 3PY 0.04192 0.10722 0.14788 -0.00024 -0.07258 115 3PZ -0.00053 0.00036 -0.00071 -0.28655 0.00290 116 4XX 0.00087 -0.02070 0.01913 0.00011 0.00738 117 4YY 0.01548 0.02163 -0.01495 -0.00005 -0.00222 118 4ZZ -0.00620 -0.00070 -0.00139 -0.00003 -0.00103 119 4XY 0.00155 0.00466 0.00377 0.00004 0.00989 120 4XZ 0.00000 0.00000 0.00002 0.00490 -0.00004 121 4YZ 0.00002 0.00003 -0.00001 -0.00362 0.00005 122 16 O 1S -0.01664 -0.00476 -0.00775 0.00008 0.00988 123 2S 0.02877 0.00965 -0.00164 -0.00037 -0.02929 124 2PX 0.08215 0.01462 0.03593 -0.00002 0.01034 125 2PY 0.03931 0.05001 -0.03980 -0.00037 -0.01872 126 2PZ 0.00043 -0.00006 0.00024 0.08655 -0.00092 127 3S 0.20453 0.03872 0.18972 -0.00045 -0.10457 128 3PX 0.04715 0.01571 0.02565 0.00020 0.03457 129 3PY 0.11709 0.03656 0.04491 -0.00063 -0.06816 130 3PZ 0.00049 -0.00012 0.00044 0.11335 -0.00126 131 4XX -0.00375 -0.00198 -0.00817 -0.00006 -0.00174 132 4YY 0.00191 -0.00491 0.00365 -0.00009 -0.00612 133 4ZZ -0.00865 0.00045 -0.00869 -0.00004 -0.00064 134 4XY 0.00034 0.00257 -0.00143 -0.00001 -0.00503 135 4XZ -0.00001 0.00001 0.00000 -0.00164 0.00002 136 4YZ 0.00001 -0.00001 0.00000 0.00160 -0.00002 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.21163 0.21440 0.24170 0.26962 0.33057 1 1 N 1S -0.02780 0.00048 -0.02081 0.02976 -0.03148 2 2S 0.01930 -0.00062 0.05917 -0.04929 0.07527 3 2PX -0.00312 0.00074 -0.20980 0.08125 -0.14126 4 2PY 0.01255 0.00027 0.02449 -0.07213 0.15346 5 2PZ 0.00108 0.09597 -0.00005 0.00023 -0.00027 6 3S 0.66143 -0.00942 0.23237 -0.40837 0.44887 7 3PX -0.28789 0.00543 -0.59806 0.36836 -0.27385 8 3PY 0.17118 -0.00137 -0.02174 -0.31728 0.81835 9 3PZ 0.00029 0.11189 -0.00004 0.00061 -0.00088 10 4XX 0.00544 -0.00006 -0.02950 -0.00540 0.01916 11 4YY -0.00943 0.00009 0.02417 0.00516 -0.00824 12 4ZZ -0.01734 0.00024 0.00395 0.00996 -0.01102 13 4XY 0.01563 -0.00021 0.01009 -0.01953 0.01425 14 4XZ 0.00016 0.01191 -0.00002 0.00003 0.00002 15 4YZ -0.00003 -0.00826 -0.00007 -0.00002 -0.00001 16 2 H 1S -0.03090 0.00042 0.06887 0.02862 -0.00228 17 2S -0.19567 0.00481 -0.12526 -0.03313 0.58952 18 3 H 1S 0.03971 -0.00051 -0.03969 -0.05880 0.07152 19 2S -0.02879 -0.00189 0.53905 -0.09752 0.02881 20 4 C 1S 0.08128 -0.00099 0.07475 -0.09745 0.04870 21 2S -0.12486 0.00114 -0.14619 0.11771 0.06868 22 2PX 0.09879 -0.00015 0.12178 -0.05080 -0.22923 23 2PY 0.05067 -0.00111 0.18847 -0.06840 -0.05958 24 2PZ -0.00130 -0.17356 -0.00083 -0.00023 -0.00042 25 3S -1.40512 0.01915 -0.98970 2.31639 -1.59428 26 3PX -0.04285 0.00083 0.41247 -0.15303 -1.17380 27 3PY 0.33086 -0.00470 0.85586 0.27672 -0.96521 28 3PZ -0.00216 -0.34911 -0.00183 -0.00009 -0.00114 29 4XX -0.00140 -0.00007 0.03335 0.00449 0.02309 30 4YY 0.02628 -0.00026 -0.00847 -0.00669 0.00527 31 4ZZ -0.01405 0.00015 -0.00822 0.01365 -0.01800 32 4XY 0.01404 -0.00009 -0.01583 -0.00231 -0.00698 33 4XZ -0.00014 -0.01494 -0.00002 -0.00004 0.00003 34 4YZ -0.00001 -0.00266 -0.00005 0.00004 -0.00007 35 5 O 1S -0.02009 0.00016 0.02258 0.05618 -0.07069 36 2S 0.03695 -0.00007 -0.02610 -0.09096 0.08126 37 2PX 0.00393 -0.00078 -0.00965 0.08531 0.04037 38 2PY -0.13503 0.00160 0.00319 0.12029 -0.09335 39 2PZ -0.00005 0.03421 0.00034 -0.00029 0.00046 40 3S 0.22034 -0.00269 -0.43986 -0.89056 1.37372 41 3PX -0.01157 -0.00060 -0.02860 0.11844 0.13695 42 3PY -0.20340 0.00245 0.13416 0.44516 -0.62617 43 3PZ 0.00072 0.11786 0.00041 -0.00041 0.00095 44 4XX 0.00029 0.00000 0.01981 0.02210 -0.03316 45 4YY -0.00306 0.00010 -0.00164 -0.01136 0.00900 46 4ZZ -0.01118 0.00020 0.00469 0.02413 -0.04453 47 4XY -0.00822 0.00008 -0.00367 -0.00489 0.00765 48 4XZ -0.00009 -0.00881 0.00001 -0.00005 0.00004 49 4YZ 0.00005 0.00623 0.00003 0.00005 -0.00004 50 6 C 1S 0.00713 -0.00005 -0.10167 0.03249 -0.02728 51 2S 0.00645 0.00012 0.12194 -0.03589 0.10417 52 2PX 0.30032 -0.00310 -0.03322 -0.14033 -0.03914 53 2PY -0.12859 -0.00004 0.20742 -0.18474 0.14397 54 2PZ 0.00250 0.33992 0.00152 -0.00086 0.00120 55 3S -0.42374 0.00286 1.74847 -0.34530 0.05317 56 3PX 1.27058 -0.01316 0.06629 -0.89263 -0.86080 57 3PY -0.84673 0.00238 0.63027 -0.76709 0.29813 58 3PZ 0.00821 1.22393 0.00434 -0.00293 0.00202 59 4XX -0.01007 0.00015 -0.04746 0.00019 0.01678 60 4YY 0.01476 -0.00012 0.01044 0.01463 0.00157 61 4ZZ -0.00574 0.00000 0.01954 -0.00813 -0.00345 62 4XY -0.02748 0.00015 0.00964 0.02739 0.01699 63 4XZ 0.00006 0.00742 0.00001 0.00001 0.00008 64 4YZ 0.00002 -0.00708 -0.00009 0.00007 0.00000 65 7 H 1S -0.02352 0.01094 0.06249 -0.00318 -0.03198 66 2S -0.29853 1.13662 -0.06477 -0.36383 -0.00233 67 8 H 1S -0.02387 -0.01087 0.06269 -0.00263 -0.03231 68 2S -0.31965 -1.13300 -0.06946 -0.36136 -0.00555 69 9 C 1S -0.00713 -0.00004 0.10167 0.03249 0.02727 70 2S -0.00644 0.00036 -0.12194 -0.03589 -0.10417 71 2PX 0.30032 -0.00263 -0.03322 0.14033 -0.03914 72 2PY -0.12857 0.00221 0.20742 0.18474 0.14397 73 2PZ -0.00397 -0.33991 0.00104 0.00078 0.00111 74 3S 0.42374 -0.00291 -1.74847 -0.34532 -0.05316 75 3PX 1.27061 -0.01101 0.06628 0.89263 -0.86080 76 3PY -0.84662 0.01293 0.63026 0.76709 0.29812 77 3PZ -0.01549 -1.22387 0.00232 0.00319 0.00146 78 4XX 0.01007 -0.00010 0.04746 0.00019 -0.01678 79 4YY -0.01476 0.00019 -0.01044 0.01463 -0.00157 80 4ZZ 0.00574 -0.00010 -0.01954 -0.00813 0.00345 81 4XY 0.02747 -0.00036 -0.00964 0.02739 -0.01699 82 4XZ 0.00010 0.00742 -0.00001 0.00005 -0.00006 83 4YZ -0.00014 -0.00708 0.00007 0.00007 -0.00001 84 10 H 1S 0.02379 0.01055 -0.06249 -0.00317 0.03210 85 2S 0.32059 1.13087 0.06666 -0.36353 0.00280 86 11 H 1S 0.02359 -0.01126 -0.06270 -0.00265 0.03218 87 2S 0.29754 -1.13874 0.06758 -0.36166 0.00509 88 12 N 1S 0.02780 -0.00013 0.02081 0.02976 0.03149 89 2S -0.01931 -0.00007 -0.05917 -0.04930 -0.07528 90 2PX -0.00313 -0.00024 -0.20980 -0.08125 -0.14127 91 2PY 0.01254 -0.00029 0.02449 0.07213 0.15347 92 2PZ -0.00081 -0.09598 -0.00013 -0.00001 -0.00003 93 3S -0.66149 0.00428 -0.23237 -0.40837 -0.44892 94 3PX -0.28793 0.00146 -0.59806 -0.36836 -0.27389 95 3PY 0.17118 -0.00172 -0.02175 0.31728 0.81839 96 3PZ -0.00143 -0.11188 -0.00026 -0.00001 0.00034 97 4XX -0.00544 0.00002 0.02950 -0.00540 -0.01916 98 4YY 0.00943 -0.00005 -0.02417 0.00516 0.00824 99 4ZZ 0.01734 -0.00013 -0.00395 0.00996 0.01102 100 4XY -0.01563 0.00011 -0.01009 -0.01953 -0.01426 101 4XZ 0.00006 0.01191 0.00002 -0.00002 -0.00004 102 4YZ -0.00013 -0.00826 0.00001 -0.00002 -0.00001 103 13 H 1S 0.03090 -0.00013 -0.06887 0.02861 0.00228 104 2S 0.19572 0.00007 0.12526 -0.03312 -0.58953 105 14 H 1S -0.03972 0.00029 0.03969 -0.05880 -0.07153 106 2S 0.02876 -0.00123 -0.53905 -0.09752 -0.02882 107 15 C 1S -0.08129 0.00071 -0.07475 -0.09745 -0.04870 108 2S 0.12486 -0.00134 0.14619 0.11771 -0.06868 109 2PX 0.09878 -0.00163 0.12178 0.05080 -0.22925 110 2PY 0.05068 -0.00044 0.18847 0.06840 -0.05958 111 2PZ 0.00198 0.17355 -0.00018 0.00004 -0.00033 112 3S 1.40522 -0.01055 0.98968 2.31638 1.59434 113 3PX -0.04286 -0.00020 0.41247 0.15304 -1.17385 114 3PY 0.33088 -0.00289 0.85587 -0.27670 -0.96518 115 3PZ 0.00453 0.34910 0.00017 -0.00055 -0.00224 116 4XX 0.00140 -0.00002 -0.03336 0.00449 -0.02309 117 4YY -0.02628 0.00024 0.00847 -0.00669 -0.00527 118 4ZZ 0.01406 -0.00014 0.00822 0.01365 0.01800 119 4XY -0.01404 0.00017 0.01583 -0.00231 0.00698 120 4XZ -0.00017 -0.01494 0.00001 -0.00002 -0.00002 121 4YZ -0.00010 -0.00266 0.00003 -0.00001 0.00001 122 16 O 1S 0.02009 -0.00020 -0.02258 0.05618 0.07069 123 2S -0.03694 0.00049 0.02610 -0.09096 -0.08126 124 2PX 0.00394 0.00046 -0.00965 -0.08532 0.04037 125 2PY -0.13503 0.00115 0.00319 -0.12029 -0.09335 126 2PZ -0.00075 -0.03421 0.00026 0.00000 0.00023 127 3S -0.22035 0.00171 0.43987 -0.89054 -1.37372 128 3PX -0.01156 0.00061 -0.02860 -0.11844 0.13696 129 3PY -0.20341 0.00179 0.13416 -0.44515 -0.62617 130 3PZ -0.00168 -0.11785 0.00040 -0.00027 -0.00023 131 4XX -0.00029 0.00001 -0.01981 0.02210 0.03316 132 4YY 0.00306 -0.00001 0.00164 -0.01136 -0.00900 133 4ZZ 0.01118 -0.00004 -0.00469 0.02413 0.04453 134 4XY 0.00822 -0.00008 0.00367 -0.00489 -0.00765 135 4XZ -0.00007 -0.00881 -0.00002 -0.00003 -0.00005 136 4YZ 0.00006 0.00623 0.00000 -0.00003 -0.00006 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.34633 0.38265 0.39054 0.53562 0.53840 1 1 N 1S 0.06110 -0.02108 -0.04673 -0.00362 0.00007 2 2S -0.07628 0.01121 0.03517 -0.14100 0.00065 3 2PX 0.12548 -0.03469 -0.03222 0.27156 -0.00143 4 2PY -0.12591 -0.00917 0.05616 -0.12730 0.00052 5 2PZ -0.00018 -0.00007 0.00036 0.00245 0.08450 6 3S -1.37828 0.52121 1.31875 0.46246 -0.00021 7 3PX 0.90085 -0.65768 -0.82839 -0.55204 0.00265 8 3PY -0.85230 -0.16564 0.55298 -0.02913 0.00040 9 3PZ 0.00177 -0.00050 -0.00171 -0.00132 0.00192 10 4XX 0.00372 -0.05632 -0.00837 0.00537 0.00011 11 4YY 0.01587 0.03174 -0.02175 -0.04957 0.00050 12 4ZZ 0.01940 -0.00166 -0.00986 -0.02083 -0.00015 13 4XY -0.03162 0.01730 0.03519 0.03375 -0.00063 14 4XZ -0.00004 -0.00011 0.00001 -0.00018 -0.01423 15 4YZ -0.00001 0.00003 0.00012 0.00041 0.02264 16 2 H 1S -0.02134 0.13261 0.01679 -0.07594 0.00059 17 2S -0.35523 -0.31042 0.11955 -0.20078 0.00106 18 3 H 1S -0.05520 -0.08879 0.04862 0.12291 -0.00089 19 2S -0.15825 0.29127 0.10157 -0.04698 0.00095 20 4 C 1S -0.04205 0.04000 -0.01125 -0.02086 0.00004 21 2S 0.01240 -0.14251 -0.03120 -0.15307 0.00307 22 2PX 0.40439 0.02622 -0.43313 -0.12676 0.00171 23 2PY -0.10044 0.27015 0.16507 0.05997 -0.00117 24 2PZ 0.00091 0.00063 0.00005 0.00656 0.49135 25 3S 1.09159 -0.51362 0.17836 -0.07274 -0.00270 26 3PX 1.38549 0.96682 -1.16347 0.47115 -0.00561 27 3PY -0.96912 2.03581 1.74512 0.96564 -0.00390 28 3PZ 0.00268 -0.00130 -0.00230 -0.00626 -0.44388 29 4XX -0.01677 0.01294 -0.01446 -0.08693 0.00067 30 4YY -0.01051 -0.00504 0.00627 0.00057 0.00007 31 4ZZ 0.01347 -0.00086 0.00500 0.01943 -0.00005 32 4XY 0.00883 0.00946 -0.01493 0.02730 0.00001 33 4XZ 0.00003 0.00009 0.00003 0.00019 0.02842 34 4YZ 0.00004 0.00000 0.00002 0.00004 -0.00476 35 5 O 1S -0.00609 0.06345 0.05094 0.02179 -0.00013 36 2S 0.01764 -0.04022 -0.02589 -0.02385 0.00006 37 2PX -0.16145 -0.11471 0.09340 -0.07158 0.00038 38 2PY 0.05349 0.07509 0.03153 -0.02872 0.00049 39 2PZ 0.00004 -0.00005 0.00010 0.00035 0.05819 40 3S 0.18276 -1.51423 -1.21962 -0.66630 0.00404 41 3PX -0.34799 -0.06721 0.38089 -0.05040 0.00074 42 3PY 0.03786 0.58874 0.40958 0.26912 -0.00201 43 3PZ -0.00055 -0.00053 -0.00020 0.00020 0.01859 44 4XX -0.01248 0.03950 0.03440 -0.00223 -0.00004 45 4YY 0.01141 0.00010 0.00158 -0.01236 0.00005 46 4ZZ 0.01155 0.04095 0.03802 0.02059 -0.00014 47 4XY -0.00365 -0.00075 0.00950 -0.00102 -0.00007 48 4XZ 0.00005 0.00004 0.00002 0.00001 0.00796 49 4YZ -0.00004 -0.00002 0.00000 -0.00039 -0.03154 50 6 C 1S -0.03037 -0.04818 0.04909 0.00412 0.00000 51 2S 0.06234 0.01337 -0.05929 -0.05441 0.00060 52 2PX 0.00632 0.25191 -0.17516 -0.39451 0.00338 53 2PY -0.05988 -0.02263 -0.08019 0.25996 -0.00194 54 2PZ -0.00085 0.00043 0.00052 0.00241 0.24014 55 3S 0.14868 1.56446 -1.23153 0.99519 -0.00665 56 3PX 0.26352 1.14808 0.47755 0.88868 -0.00615 57 3PY 0.69290 0.36240 -1.40011 -0.51251 0.00338 58 3PZ -0.00249 0.00312 -0.00222 -0.00381 -0.44162 59 4XX -0.01788 -0.00962 -0.00306 0.05284 -0.00025 60 4YY -0.02406 -0.01108 0.01492 0.02624 0.00042 61 4ZZ 0.02614 0.01320 -0.01727 -0.05303 -0.00022 62 4XY -0.02633 0.00730 0.02541 -0.05570 0.00016 63 4XZ -0.00004 -0.00003 -0.00001 -0.00013 0.02162 64 4YZ -0.00007 -0.00021 -0.00004 -0.00017 -0.07899 65 7 H 1S 0.03434 0.00618 -0.04212 -0.14952 -0.30894 66 2S 0.14664 -0.10112 -0.22728 -0.09791 -0.02793 67 8 H 1S 0.03413 0.00688 -0.04099 -0.14537 0.31042 68 2S 0.15376 -0.10478 -0.23134 -0.09828 0.02882 69 9 C 1S -0.03037 -0.04818 -0.04909 0.00412 0.00000 70 2S 0.06235 0.01337 0.05929 -0.05442 -0.00025 71 2PX -0.00632 -0.25191 -0.17515 0.39453 -0.00003 72 2PY 0.05988 0.02263 -0.08019 -0.25996 0.00135 73 2PZ 0.00059 -0.00029 0.00030 0.00004 0.24015 74 3S 0.14871 1.56451 1.23146 0.99523 -0.00430 75 3PX -0.26348 -1.14806 0.47760 -0.88870 0.00261 76 3PY -0.69293 -0.36245 -1.40008 0.51250 -0.00332 77 3PZ 0.00163 -0.00314 -0.00391 -0.00079 -0.44165 78 4XX -0.01788 -0.00962 0.00306 0.05284 -0.00035 79 4YY -0.02406 -0.01108 -0.01492 0.02623 -0.00071 80 4ZZ 0.02614 0.01320 0.01727 -0.05303 0.00083 81 4XY -0.02633 0.00729 -0.02541 -0.05570 0.00045 82 4XZ -0.00005 -0.00003 -0.00004 -0.00037 -0.02161 83 4YZ -0.00009 -0.00014 -0.00003 0.00068 0.07899 84 10 H 1S 0.03433 0.00647 0.04195 -0.14617 0.31077 85 2S 0.14734 -0.10125 0.22840 -0.09761 0.02921 86 11 H 1S 0.03415 0.00659 0.04116 -0.14872 -0.30860 87 2S 0.15306 -0.10463 0.23024 -0.09857 -0.02754 88 12 N 1S 0.06110 -0.02108 0.04673 -0.00362 -0.00002 89 2S -0.07628 0.01121 -0.03517 -0.14100 0.00087 90 2PX -0.12548 0.03469 -0.03222 -0.27157 0.00150 91 2PY 0.12590 0.00918 0.05615 0.12730 -0.00102 92 2PZ 0.00023 0.00002 0.00025 -0.00113 0.08452 93 3S -1.37829 0.52115 -1.31876 0.46243 -0.00466 94 3PX -0.90085 0.65765 -0.82841 0.55204 -0.00346 95 3PY 0.85228 0.16566 0.55296 0.02913 0.00009 96 3PZ -0.00032 0.00064 -0.00072 0.00105 0.00191 97 4XX 0.00372 -0.05632 0.00837 0.00537 -0.00008 98 4YY 0.01587 0.03174 0.02175 -0.04957 0.00005 99 4ZZ 0.01940 -0.00166 0.00986 -0.02083 0.00030 100 4XY -0.03162 0.01730 -0.03519 0.03375 0.00018 101 4XZ -0.00006 -0.00008 -0.00005 0.00001 0.01423 102 4YZ -0.00002 0.00005 -0.00007 0.00008 -0.02264 103 13 H 1S -0.02134 0.13261 -0.01679 -0.07595 0.00002 104 2S -0.35520 -0.31042 -0.11953 -0.20078 0.00136 105 14 H 1S -0.05520 -0.08879 -0.04862 0.12291 -0.00032 106 2S -0.15825 0.29127 -0.10157 -0.04699 -0.00062 107 15 C 1S -0.04204 0.04000 0.01124 -0.02086 0.00009 108 2S 0.01240 -0.14251 0.03120 -0.15310 -0.00073 109 2PX -0.40439 -0.02624 -0.43312 0.12678 0.00062 110 2PY 0.10044 -0.27014 0.16508 -0.05998 -0.00104 111 2PZ -0.00057 -0.00077 0.00015 -0.00128 0.49140 112 3S 1.09153 -0.51363 -0.17835 -0.07271 0.00199 113 3PX -1.38547 -0.96686 -1.16341 -0.47120 -0.00042 114 3PY 0.96918 -2.03573 1.74520 -0.96562 0.00769 115 3PZ -0.00090 -0.00163 0.00086 0.00044 -0.44391 116 4XX -0.01677 0.01294 0.01446 -0.08693 0.00018 117 4YY -0.01051 -0.00504 -0.00627 0.00057 -0.00011 118 4ZZ 0.01347 -0.00086 -0.00501 0.01943 -0.00007 119 4XY 0.00883 0.00946 0.01493 0.02730 -0.00035 120 4XZ 0.00002 0.00006 0.00000 -0.00007 -0.02842 121 4YZ 0.00000 -0.00001 -0.00002 0.00005 0.00476 122 16 O 1S -0.00609 0.06345 -0.05094 0.02179 -0.00011 123 2S 0.01764 -0.04022 0.02589 -0.02385 0.00018 124 2PX 0.16145 0.11471 0.09340 0.07158 -0.00059 125 2PY -0.05348 -0.07509 0.03154 0.02872 -0.00008 126 2PZ -0.00009 -0.00007 0.00015 0.00019 0.05819 127 3S 0.18283 -1.51417 1.21969 -0.66630 0.00381 128 3PX 0.34799 0.06723 0.38088 0.05040 0.00010 129 3PY -0.03783 -0.58872 0.40961 -0.26912 0.00124 130 3PZ 0.00043 -0.00056 0.00047 -0.00050 0.01859 131 4XX -0.01248 0.03949 -0.03441 -0.00223 0.00005 132 4YY 0.01141 0.00010 -0.00159 -0.01236 0.00003 133 4ZZ 0.01155 0.04095 -0.03802 0.02059 0.00000 134 4XY -0.00365 -0.00075 -0.00950 -0.00102 0.00015 135 4XZ 0.00003 0.00002 -0.00004 -0.00008 -0.00796 136 4YZ -0.00003 -0.00008 0.00006 -0.00011 0.03154 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.55630 0.56020 0.59646 0.61215 0.65180 1 1 N 1S 0.00006 -0.00886 -0.01195 0.00463 0.00024 2 2S 0.00085 0.01520 -0.01524 0.04097 -0.00116 3 2PX -0.00199 -0.05152 0.05748 0.01468 0.00193 4 2PY 0.00103 0.08855 0.02138 -0.06639 -0.00158 5 2PZ 0.21092 -0.00084 0.00002 -0.00101 0.45732 6 3S 0.00030 -0.41470 -0.80814 0.77581 0.00389 7 3PX 0.00295 0.11893 0.04344 -0.48643 -0.00509 8 3PY 0.00088 -0.04768 -0.26123 0.45510 0.00358 9 3PZ -0.02966 0.00119 0.00088 -0.00103 -0.35215 10 4XX 0.00022 -0.02083 -0.09258 0.00813 0.00037 11 4YY 0.00044 -0.03875 -0.00619 0.09987 0.00035 12 4ZZ -0.00011 0.03547 0.03521 -0.04904 -0.00057 13 4XY -0.00053 0.04453 0.06107 -0.03878 0.00036 14 4XZ -0.01917 -0.00019 -0.00033 0.00021 -0.01911 15 4YZ 0.02192 0.00009 0.00011 -0.00024 0.00093 16 2 H 1S 0.00060 -0.05982 0.06561 0.30318 0.00208 17 2S 0.00146 0.13785 -0.11440 -0.05491 -0.00141 18 3 H 1S -0.00060 0.01420 -0.15701 0.00986 0.00275 19 2S 0.00048 -0.11932 0.01633 0.24976 -0.00014 20 4 C 1S 0.00007 -0.02231 0.02605 -0.01236 -0.00017 21 2S 0.00264 -0.16104 -0.24629 0.53526 0.00042 22 2PX 0.00123 -0.34718 -0.46089 0.10826 0.00136 23 2PY -0.00077 0.18920 0.13281 -0.05309 0.00091 24 2PZ 0.66211 0.00013 0.00146 -0.00300 0.34182 25 3S -0.00201 -0.05598 -0.01076 -0.53442 -0.00141 26 3PX -0.00684 0.67295 1.90279 -1.07893 -0.00403 27 3PY -0.00364 -0.51622 -0.57955 1.08249 0.00484 28 3PZ -0.82448 -0.00071 -0.00101 0.00314 -0.60899 29 4XX 0.00059 -0.06914 0.00132 0.08048 -0.00003 30 4YY 0.00006 -0.03551 0.00423 0.00428 -0.00045 31 4ZZ -0.00004 0.02738 -0.01426 0.00399 0.00019 32 4XY -0.00011 -0.06026 0.01503 0.04290 0.00050 33 4XZ 0.01951 0.00000 0.00011 0.00006 -0.00294 34 4YZ -0.00147 0.00000 -0.00002 0.00013 -0.00297 35 5 O 1S -0.00014 -0.00007 -0.00714 0.01753 0.00010 36 2S 0.00034 0.04081 0.01091 0.01720 0.00066 37 2PX 0.00065 -0.01825 -0.17417 -0.14047 -0.00181 38 2PY 0.00031 0.08114 -0.01164 0.12058 0.00059 39 2PZ 0.06995 0.00067 0.00015 -0.00059 0.04655 40 3S 0.00330 0.11388 0.16930 -0.50831 -0.00382 41 3PX 0.00092 -0.03018 -0.28571 0.25793 0.00104 42 3PY -0.00177 -0.03801 -0.00738 0.11979 0.00085 43 3PZ 0.08298 0.00001 0.00010 -0.00051 0.07879 44 4XX 0.00002 0.00636 0.01035 -0.00436 0.00001 45 4YY 0.00010 0.03667 -0.01840 0.04309 0.00058 46 4ZZ -0.00004 0.02415 -0.00045 0.00832 0.00030 47 4XY -0.00003 0.04937 0.02355 -0.02030 -0.00032 48 4XZ -0.00498 0.00005 -0.00003 0.00013 -0.02762 49 4YZ -0.04140 -0.00002 -0.00008 0.00012 -0.01645 50 6 C 1S 0.00004 -0.00058 -0.00966 0.02454 -0.00047 51 2S 0.00058 -0.14690 -0.06968 0.03032 0.00287 52 2PX 0.00207 -0.33199 0.28817 0.47225 -0.00305 53 2PY -0.00112 -0.49534 -0.10448 0.15034 0.00728 54 2PZ 0.13537 -0.00154 -0.00057 0.00040 -0.34837 55 3S -0.00781 0.09998 1.63426 -0.60013 -0.00789 56 3PX -0.00517 0.54244 -0.32361 -0.32760 0.00618 57 3PY 0.00114 1.11836 1.14025 -0.94428 -0.01576 58 3PZ -0.06403 0.00348 0.00285 -0.00171 0.65986 59 4XX -0.00033 -0.04146 0.09024 0.01031 -0.00009 60 4YY 0.00010 -0.02124 -0.02701 0.04594 -0.00053 61 4ZZ 0.00015 0.02963 -0.02826 -0.03784 0.00044 62 4XY 0.00031 0.02042 -0.00527 0.00406 0.00061 63 4XZ -0.01516 0.00005 0.00000 -0.00016 -0.01830 64 4YZ -0.01946 -0.00015 0.00002 0.00046 0.06155 65 7 H 1S -0.07299 0.09890 -0.07589 -0.02985 0.16260 66 2S 0.04196 0.14308 0.20655 -0.11445 0.04079 67 8 H 1S 0.07476 0.09841 -0.07599 -0.03106 -0.16600 68 2S -0.04124 0.14304 0.20780 -0.11559 -0.04677 69 9 C 1S 0.00003 -0.00058 0.00966 -0.02454 0.00047 70 2S 0.00009 -0.14689 0.06968 -0.03032 -0.00256 71 2PX -0.00113 0.33199 0.28817 0.47225 -0.00342 72 2PY 0.00174 0.49534 -0.10448 0.15034 0.00677 73 2PZ -0.13536 0.00137 -0.00074 0.00044 -0.34837 74 3S -0.00500 0.09996 -1.63426 0.60013 0.00580 75 3PX 0.00420 -0.54244 -0.32362 -0.32760 0.00867 76 3PY -0.00370 -1.11836 1.14026 -0.94427 -0.01425 77 3PZ 0.06402 -0.00307 0.00354 -0.00218 0.65986 78 4XX -0.00028 -0.04146 -0.09024 -0.01031 -0.00002 79 4YY -0.00001 -0.02124 0.02701 -0.04594 0.00063 80 4ZZ 0.00017 0.02963 0.02826 0.03784 -0.00045 81 4XY 0.00032 0.02042 0.00527 -0.00406 -0.00063 82 4XZ -0.01516 0.00010 0.00002 0.00014 0.01830 83 4YZ -0.01946 -0.00027 0.00000 -0.00048 -0.06155 84 10 H 1S -0.07285 0.09846 0.07599 0.02989 -0.16260 85 2S 0.04234 0.14298 -0.20690 0.11473 -0.04118 86 11 H 1S 0.07490 0.09885 0.07589 0.03102 0.16600 87 2S -0.04086 0.14314 -0.20746 0.11531 0.04638 88 12 N 1S 0.00004 -0.00886 0.01195 -0.00463 -0.00029 89 2S 0.00079 0.01520 0.01524 -0.04097 0.00142 90 2PX 0.00186 0.05153 0.05748 0.01468 0.00247 91 2PY -0.00081 -0.08855 0.02138 -0.06639 -0.00246 92 2PZ -0.21093 0.00035 0.00008 -0.00062 0.45731 93 3S -0.00181 -0.41470 0.80816 -0.77581 -0.00517 94 3PX -0.00346 -0.11893 0.04345 -0.48644 -0.00679 95 3PY -0.00011 0.04769 -0.26124 0.45511 0.00474 96 3PZ 0.02965 -0.00073 0.00028 -0.00032 -0.35214 97 4XX 0.00014 -0.02083 0.09258 -0.00814 -0.00052 98 4YY 0.00021 -0.03875 0.00619 -0.09987 -0.00038 99 4ZZ 0.00006 0.03547 -0.03521 0.04904 0.00074 100 4XY -0.00031 0.04453 -0.06108 0.03878 -0.00037 101 4XZ -0.01917 -0.00009 0.00018 -0.00009 0.01911 102 4YZ 0.02192 -0.00001 -0.00001 -0.00003 -0.00093 103 13 H 1S 0.00024 -0.05983 -0.06561 -0.30318 -0.00258 104 2S 0.00142 0.13786 0.11440 0.05491 0.00134 105 14 H 1S -0.00054 0.01420 0.15702 -0.00986 -0.00335 106 2S 0.00002 -0.11932 -0.01633 -0.24976 0.00011 107 15 C 1S 0.00009 -0.02231 -0.02605 0.01236 0.00015 108 2S 0.00157 -0.16104 0.24630 -0.53527 -0.00072 109 2PX -0.00043 0.34717 -0.46089 0.10826 0.00139 110 2PY 0.00134 -0.18920 0.13281 -0.05309 -0.00091 111 2PZ -0.66211 -0.00076 0.00100 -0.00164 0.34182 112 3S -0.00155 -0.05598 0.01075 0.53444 0.00600 113 3PX 0.00312 -0.67293 1.90280 -1.07894 -0.00335 114 3PY 0.00461 0.51622 -0.57956 1.08249 0.00829 115 3PZ 0.82448 0.00144 -0.00111 0.00275 -0.60899 116 4XX 0.00041 -0.06914 -0.00132 -0.08048 0.00023 117 4YY 0.00001 -0.03551 -0.00423 -0.00428 0.00032 118 4ZZ -0.00003 0.02738 0.01426 -0.00399 -0.00020 119 4XY -0.00025 -0.06026 -0.01503 -0.04290 -0.00061 120 4XZ 0.01951 -0.00005 -0.00010 -0.00008 0.00294 121 4YZ -0.00147 -0.00011 -0.00002 -0.00009 0.00297 122 16 O 1S -0.00015 -0.00007 0.00714 -0.01753 -0.00005 123 2S 0.00018 0.04081 -0.01091 -0.01720 -0.00062 124 2PX -0.00078 0.01825 -0.17417 -0.14047 -0.00178 125 2PY -0.00008 -0.08114 -0.01164 0.12058 0.00022 126 2PZ -0.06995 -0.00056 0.00004 -0.00015 0.04656 127 3S 0.00435 0.11388 -0.16930 0.50831 0.00367 128 3PX -0.00031 0.03018 -0.28571 0.25793 0.00087 129 3PY 0.00202 0.03801 -0.00738 0.11979 0.00019 130 3PZ -0.08297 0.00003 0.00000 -0.00007 0.07879 131 4XX 0.00002 0.00636 -0.01035 0.00436 -0.00001 132 4YY 0.00015 0.03667 0.01840 -0.04310 -0.00044 133 4ZZ -0.00020 0.02415 0.00045 -0.00832 -0.00024 134 4XY 0.00006 0.04937 -0.02355 0.02030 0.00030 135 4XZ -0.00498 0.00010 -0.00001 -0.00005 0.02762 136 4YZ -0.04140 -0.00002 0.00007 -0.00011 0.01645 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.66162 0.66530 0.68073 0.69975 0.72446 1 1 N 1S 0.02296 -0.03027 -0.00931 0.00128 0.03057 2 2S -0.14716 0.04354 0.03339 0.08018 -0.05256 3 2PX 0.29331 -0.15414 -0.12827 -0.01868 0.07794 4 2PY -0.20696 0.13400 0.00970 0.06351 -0.04649 5 2PZ -0.00394 0.00086 0.00032 0.00111 -0.00328 6 3S 0.20145 -0.60916 -0.15117 0.07971 -0.35369 7 3PX -0.56940 0.79708 0.32552 0.05047 -0.28681 8 3PY 0.27461 -0.68654 -0.03508 -0.23671 0.35975 9 3PZ 0.00241 0.00016 -0.00055 -0.00096 0.00530 10 4XX 0.03319 -0.06452 -0.03900 0.04464 0.02108 11 4YY 0.01092 -0.10452 -0.00207 -0.00031 0.07570 12 4ZZ -0.05344 0.09141 0.02932 0.00115 -0.06109 13 4XY 0.03748 -0.00299 -0.00812 -0.02956 0.04076 14 4XZ 0.00032 -0.00014 -0.00002 0.00006 -0.00002 15 4YZ -0.00001 0.00031 0.00011 -0.00005 -0.00046 16 2 H 1S 0.16785 -0.45200 -0.13732 0.00387 0.44623 17 2S -0.10535 0.01141 -0.02543 -0.00912 -0.00603 18 3 H 1S 0.25743 -0.37423 -0.08116 -0.10405 0.32208 19 2S -0.04450 -0.08494 0.05845 -0.03991 -0.08562 20 4 C 1S -0.00529 0.03681 -0.03676 0.04536 -0.02089 21 2S -0.06094 -0.57912 0.31415 -0.12750 0.15699 22 2PX 0.04579 -0.13891 0.11288 -0.16030 -0.07961 23 2PY -0.16190 0.03723 0.63395 -0.69489 -0.10840 24 2PZ -0.00351 -0.00006 -0.00120 0.00058 0.00334 25 3S -0.59637 2.12354 0.42838 -0.11003 -1.50885 26 3PX 0.24747 0.55935 -0.47450 0.46345 0.56632 27 3PY 0.44027 -0.61739 -0.94166 1.14041 -0.71385 28 3PZ 0.00732 0.00160 0.00246 -0.00098 -0.00792 29 4XX -0.04163 0.01514 0.08133 -0.02370 -0.03848 30 4YY -0.01234 0.05662 -0.09537 0.12309 -0.05492 31 4ZZ 0.01108 -0.05352 0.03593 -0.04467 0.03443 32 4XY 0.05720 -0.02657 -0.04765 0.00651 0.00906 33 4XZ -0.00014 0.00015 0.00011 -0.00006 -0.00044 34 4YZ 0.00007 -0.00013 0.00008 -0.00018 0.00013 35 5 O 1S -0.00491 -0.00479 0.02441 -0.01832 -0.01993 36 2S 0.02558 0.03300 -0.09174 0.07398 -0.08955 37 2PX -0.13208 0.03585 0.08125 -0.05145 0.11501 38 2PY -0.03833 -0.16864 0.25929 -0.27637 0.07842 39 2PZ -0.00046 -0.00023 -0.00074 0.00010 0.00081 40 3S -0.09467 -0.16867 0.30867 -0.47315 0.93640 41 3PX -0.04301 -0.11834 0.05555 -0.01586 -0.21193 42 3PY -0.06311 0.16825 0.11675 -0.03387 -0.42443 43 3PZ -0.00115 -0.00015 -0.00004 0.00019 0.00130 44 4XX 0.00120 0.02112 -0.03631 0.04189 -0.00976 45 4YY -0.00468 -0.06300 0.11555 -0.13290 -0.00667 46 4ZZ 0.01246 0.02336 -0.04452 0.04267 -0.05964 47 4XY -0.02746 0.00211 0.02151 -0.01572 0.01290 48 4XZ 0.00035 -0.00009 -0.00004 -0.00008 -0.00012 49 4YZ 0.00017 0.00009 -0.00009 0.00017 -0.00021 50 6 C 1S -0.04250 -0.00657 0.00714 0.01627 0.01346 51 2S 0.14921 0.12584 0.05392 -0.07237 -0.28501 52 2PX -0.32316 0.13356 -0.02173 0.01305 -0.06255 53 2PY 0.45048 0.09644 0.23759 -0.00130 -0.46101 54 2PZ 0.00534 0.00002 0.00109 -0.00066 -0.00157 55 3S 0.04336 -0.36699 -0.43960 0.39527 1.43737 56 3PX 0.69546 -0.68483 -0.39021 0.27729 -0.25951 57 3PY -0.66772 -0.40598 -0.49947 -0.01503 1.72467 58 3PZ -0.00988 -0.00287 -0.00398 0.00169 0.00725 59 4XX 0.02152 -0.00232 -0.03716 0.02265 0.03425 60 4YY -0.04594 0.01783 0.04436 -0.00732 -0.03715 61 4ZZ 0.00749 -0.00857 -0.00224 -0.00815 0.01194 62 4XY 0.04148 -0.01689 -0.01050 0.00612 -0.02637 63 4XZ 0.00058 -0.00008 -0.00017 -0.00001 -0.00001 64 4YZ -0.00089 0.00003 0.00004 0.00025 0.00016 65 7 H 1S -0.13025 -0.07646 0.05765 0.07841 0.15204 66 2S -0.14887 -0.08450 -0.13996 0.05699 0.33590 67 8 H 1S -0.12668 -0.07533 0.05870 0.07708 0.14960 68 2S -0.14732 -0.08301 -0.13889 0.05729 0.33748 69 9 C 1S 0.04250 -0.00657 0.00714 -0.01627 -0.01346 70 2S -0.14922 0.12584 0.05391 0.07237 0.28502 71 2PX -0.32316 -0.13355 0.02173 0.01305 -0.06255 72 2PY 0.45049 -0.09645 -0.23758 -0.00130 -0.46102 73 2PZ 0.00562 0.00033 -0.00062 -0.00095 -0.00251 74 3S -0.04333 -0.36699 -0.43961 -0.39528 -1.43739 75 3PX 0.69544 0.68483 0.39022 0.27729 -0.25949 76 3PY -0.66773 0.40599 0.49946 -0.01503 1.72471 77 3PZ -0.01058 0.00181 0.00298 0.00199 0.00793 78 4XX -0.02151 -0.00232 -0.03717 -0.02265 -0.03425 79 4YY 0.04594 0.01783 0.04436 0.00732 0.03715 80 4ZZ -0.00749 -0.00857 -0.00224 0.00815 -0.01194 81 4XY -0.04148 -0.01689 -0.01050 -0.00612 0.02637 82 4XZ -0.00052 -0.00011 -0.00014 0.00000 0.00005 83 4YZ 0.00096 0.00017 0.00018 -0.00028 -0.00014 84 10 H 1S 0.13045 -0.07601 0.05800 -0.07843 -0.15167 85 2S 0.14891 -0.08441 -0.14009 -0.05697 -0.33612 86 11 H 1S 0.12648 -0.07578 0.05836 -0.07705 -0.14998 87 2S 0.14728 -0.08311 -0.13876 -0.05731 -0.33727 88 12 N 1S -0.02296 -0.03027 -0.00931 -0.00128 -0.03057 89 2S 0.14716 0.04354 0.03339 -0.08018 0.05256 90 2PX 0.29330 0.15413 0.12827 -0.01868 0.07794 91 2PY -0.20695 -0.13399 -0.00970 0.06350 -0.04648 92 2PZ -0.00479 -0.00151 -0.00125 0.00192 -0.00080 93 3S -0.20145 -0.60915 -0.15116 -0.07971 0.35370 94 3PX -0.56939 -0.79706 -0.32552 0.05047 -0.28681 95 3PY 0.27461 0.68652 0.03507 -0.23670 0.35975 96 3PZ 0.00340 0.00122 0.00141 -0.00212 0.00207 97 4XX -0.03319 -0.06452 -0.03899 -0.04464 -0.02108 98 4YY -0.01092 -0.10452 -0.00207 0.00031 -0.07570 99 4ZZ 0.05344 0.09141 0.02932 -0.00115 0.06110 100 4XY -0.03748 -0.00299 -0.00812 0.02956 -0.04077 101 4XZ -0.00037 -0.00016 -0.00008 0.00003 0.00000 102 4YZ -0.00009 -0.00005 0.00005 0.00005 0.00012 103 13 H 1S -0.16784 -0.45199 -0.13731 -0.00387 -0.44625 104 2S 0.10535 0.01141 -0.02542 0.00912 0.00603 105 14 H 1S -0.25742 -0.37422 -0.08116 0.10405 -0.32209 106 2S 0.04450 -0.08494 0.05845 0.03991 0.08563 107 15 C 1S 0.00529 0.03681 -0.03676 -0.04536 0.02089 108 2S 0.06094 -0.57911 0.31416 0.12749 -0.15699 109 2PX 0.04579 0.13890 -0.11289 -0.16030 -0.07961 110 2PY -0.16187 -0.03723 -0.63396 -0.69489 -0.10841 111 2PZ -0.00372 -0.00017 -0.00036 -0.00044 0.00200 112 3S 0.59634 2.12351 0.42838 0.11004 1.50890 113 3PX 0.24745 -0.55933 0.47452 0.46345 0.56634 114 3PY 0.44023 0.61737 0.94167 1.14041 -0.71385 115 3PZ 0.00773 -0.00005 -0.00008 0.00073 -0.00580 116 4XX 0.04162 0.01514 0.08133 0.02370 0.03848 117 4YY 0.01234 0.05662 -0.09537 -0.12309 0.05492 118 4ZZ -0.01109 -0.05352 0.03593 0.04467 -0.03443 119 4XY -0.05720 -0.02657 -0.04765 -0.00651 -0.00906 120 4XZ 0.00003 0.00008 0.00003 0.00004 0.00028 121 4YZ -0.00005 0.00006 -0.00018 -0.00011 0.00007 122 16 O 1S 0.00491 -0.00479 0.02441 0.01832 0.01993 123 2S -0.02558 0.03300 -0.09174 -0.07398 0.08955 124 2PX -0.13208 -0.03585 -0.08125 -0.05145 0.11501 125 2PY -0.03832 0.16864 -0.25930 -0.27636 0.07842 126 2PZ -0.00060 0.00031 0.00010 -0.00025 0.00060 127 3S 0.09467 -0.16867 0.30868 0.47314 -0.93642 128 3PX -0.04301 0.11834 -0.05555 -0.01586 -0.21194 129 3PY -0.06310 -0.16825 -0.11676 -0.03387 -0.42445 130 3PZ -0.00112 -0.00013 -0.00016 0.00008 0.00019 131 4XX -0.00120 0.02112 -0.03631 -0.04188 0.00976 132 4YY 0.00468 -0.06300 0.11555 0.13290 0.00666 133 4ZZ -0.01246 0.02336 -0.04452 -0.04267 0.05964 134 4XY 0.02746 0.00211 0.02151 0.01572 -0.01290 135 4XZ -0.00030 -0.00009 -0.00004 0.00012 0.00012 136 4YZ -0.00013 -0.00008 0.00019 0.00016 0.00004 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.72718 0.74449 0.76405 0.83446 0.84396 1 1 N 1S 0.00016 0.00016 0.00014 -0.00002 0.00427 2 2S -0.00055 -0.06370 -0.00096 -0.00284 0.21122 3 2PX 0.00016 0.03812 0.00013 0.00184 -0.12861 4 2PY 0.00027 -0.02099 0.00036 -0.00074 0.20904 5 2PZ 0.64698 -0.00068 0.51327 -0.14902 -0.00090 6 3S -0.00160 0.30692 -0.00446 0.00063 0.10330 7 3PX -0.00096 -0.29667 0.00131 -0.00039 -0.02815 8 3PY 0.00111 0.13776 -0.00047 0.00366 -0.53252 9 3PZ -0.84991 0.00074 -0.84691 0.39417 0.00253 10 4XX 0.00006 0.03437 -0.00038 -0.00135 0.10538 11 4YY 0.00035 -0.03403 0.00035 -0.00009 0.00684 12 4ZZ -0.00037 -0.02076 -0.00031 -0.00002 -0.00757 13 4XY 0.00024 0.01874 0.00013 0.00038 -0.02022 14 4XZ -0.02441 0.00004 -0.01865 0.00022 0.00001 15 4YZ 0.01158 -0.00001 0.03187 -0.05011 -0.00041 16 2 H 1S 0.00217 -0.10144 0.00218 0.00195 -0.08474 17 2S -0.00004 0.11539 -0.00094 -0.00095 -0.14210 18 3 H 1S 0.00166 0.26940 0.00028 -0.00146 0.12762 19 2S -0.00047 -0.02235 -0.00049 0.00090 -0.02192 20 4 C 1S -0.00009 -0.00136 -0.00018 -0.00039 0.03802 21 2S -0.00060 -0.43289 0.00198 -0.00468 0.41958 22 2PX 0.00016 0.44445 -0.00161 -0.00110 0.07586 23 2PY -0.00066 0.23415 -0.00068 0.00043 0.02441 24 2PZ -0.17044 0.00047 -0.37935 0.16310 0.00042 25 3S -0.00447 0.68263 -0.01338 0.01136 -0.39217 26 3PX 0.00138 -1.02581 0.01000 -0.00451 0.23583 27 3PY -0.00328 -0.09093 -0.00891 -0.01321 1.35279 28 3PZ 0.42183 -0.00212 0.98042 -0.89849 -0.00723 29 4XX -0.00024 -0.06289 0.00004 0.00071 -0.02688 30 4YY -0.00040 -0.01341 -0.00079 -0.00199 0.18952 31 4ZZ 0.00018 -0.00159 0.00041 0.00002 -0.02488 32 4XY 0.00018 0.02917 -0.00007 0.00024 -0.03301 33 4XZ 0.01579 -0.00008 0.03734 -0.04073 -0.00005 34 4YZ -0.02250 0.00008 -0.02831 -0.00224 -0.00033 35 5 O 1S -0.00011 0.01124 -0.00020 -0.00020 0.02306 36 2S -0.00006 -0.11814 -0.00030 0.00233 -0.18591 37 2PX 0.00023 0.18045 0.00095 0.00058 -0.12158 38 2PY 0.00038 -0.05529 0.00141 0.00360 -0.34457 39 2PZ -0.04099 0.00040 -0.12892 0.11982 0.00134 40 3S 0.00368 0.02229 0.00911 0.00349 -0.60391 41 3PX -0.00077 0.05697 -0.00297 -0.00181 0.26047 42 3PY -0.00223 0.17916 -0.00492 -0.00765 0.84833 43 3PZ -0.03799 -0.00006 -0.06452 0.06347 -0.00026 44 4XX 0.00007 -0.03301 0.00012 0.00096 -0.08392 45 4YY 0.00009 -0.02618 0.00037 0.00147 -0.12640 46 4ZZ -0.00018 -0.01849 -0.00055 0.00042 -0.03024 47 4XY -0.00002 -0.01901 0.00018 -0.00020 0.02007 48 4XZ -0.01646 0.00000 0.00665 -0.03208 -0.00027 49 4YZ 0.01704 -0.00003 0.02509 0.00102 0.00019 50 6 C 1S -0.00002 -0.03050 0.00013 0.00007 -0.00021 51 2S -0.00164 -0.04042 -0.00180 -0.00111 0.14221 52 2PX 0.00073 0.10831 -0.00085 0.00283 -0.21452 53 2PY -0.00196 -0.28311 -0.00273 0.00383 -0.03032 54 2PZ -0.25614 -0.00078 0.14977 -0.78450 -0.00960 55 3S 0.00280 -0.46735 0.01110 -0.00805 0.46785 56 3PX -0.00159 -0.29554 0.00084 -0.01588 1.12625 57 3PY 0.00597 0.03778 0.01411 -0.01570 0.31919 58 3PZ 0.33165 0.00150 -0.50485 2.53665 0.03047 59 4XX -0.00004 -0.02489 0.00032 -0.00027 0.01642 60 4YY -0.00039 -0.02386 0.00012 0.00020 0.00230 61 4ZZ 0.00017 0.00590 -0.00022 -0.00027 0.01487 62 4XY 0.00006 -0.03585 -0.00004 0.00049 -0.04317 63 4XZ 0.00357 -0.00002 0.01089 0.02063 0.00002 64 4YZ 0.01007 -0.00018 -0.05737 -0.01142 -0.00040 65 7 H 1S -0.03320 -0.23693 -0.14929 -0.10294 0.03115 66 2S 0.09264 -0.01370 -0.00358 1.19083 0.15569 67 8 H 1S 0.03345 -0.23680 0.15233 0.10272 0.03495 68 2S -0.08969 -0.01535 0.00892 -1.19639 0.12549 69 9 C 1S -0.00014 -0.03050 -0.00008 0.00007 -0.00021 70 2S -0.00027 -0.04042 0.00149 -0.00109 0.14221 71 2PX -0.00077 -0.10831 -0.00059 -0.00274 0.21452 72 2PY -0.00022 0.28311 -0.00297 -0.00385 0.03032 73 2PZ 0.25613 0.00110 0.14977 0.78449 0.00830 74 3S -0.00399 -0.46735 -0.00960 -0.00649 0.46785 75 3PX 0.00058 0.29554 -0.00036 0.01554 -1.12625 76 3PY 0.00196 -0.03777 0.01293 0.01385 -0.31921 77 3PZ -0.33161 -0.00232 -0.50486 -2.53664 -0.02824 78 4XX -0.00022 -0.02489 -0.00032 -0.00018 0.01642 79 4YY -0.00029 -0.02386 -0.00015 0.00012 0.00229 80 4ZZ 0.00014 0.00590 0.00027 -0.00022 0.01487 81 4XY 0.00016 -0.03585 0.00014 0.00050 -0.04317 82 4XZ 0.00357 -0.00011 -0.01089 0.02063 0.00005 83 4YZ 0.01007 -0.00004 0.05737 -0.01142 -0.00019 84 10 H 1S -0.03413 -0.23655 0.14992 -0.10276 0.03181 85 2S 0.09098 -0.01374 0.00385 1.19138 0.15359 86 11 H 1S 0.03254 -0.23718 -0.15171 0.10289 0.03429 87 2S -0.09136 -0.01532 -0.00863 -1.19582 0.12761 88 12 N 1S 0.00005 0.00016 -0.00014 0.00001 0.00427 89 2S -0.00057 -0.06370 0.00092 -0.00291 0.21122 90 2PX -0.00007 -0.03812 0.00019 -0.00143 0.12861 91 2PY 0.00071 0.02098 -0.00041 0.00109 -0.20903 92 2PZ -0.64698 0.00180 0.51326 0.14902 0.00079 93 3S 0.00027 0.30692 0.00344 -0.00123 0.10328 94 3PX 0.00058 0.29667 0.00037 -0.00087 0.02813 95 3PY -0.00157 -0.13776 0.00110 -0.00353 0.53251 96 3PZ 0.84992 -0.00261 -0.84691 -0.39417 -0.00229 97 4XX -0.00001 0.03437 0.00024 -0.00133 0.10538 98 4YY -0.00002 -0.03403 -0.00022 -0.00004 0.00684 99 4ZZ -0.00016 -0.02076 0.00028 -0.00012 -0.00757 100 4XY 0.00020 0.01874 -0.00021 0.00045 -0.02022 101 4XZ -0.02441 0.00012 0.01864 0.00022 0.00000 102 4YZ 0.01159 -0.00006 -0.03187 -0.05011 -0.00042 103 13 H 1S 0.00041 -0.10144 -0.00197 0.00186 -0.08475 104 2S 0.00017 0.11539 0.00062 -0.00043 -0.14209 105 14 H 1S 0.00087 0.26940 -0.00090 -0.00105 0.12763 106 2S -0.00010 -0.02235 0.00039 -0.00017 -0.02193 107 15 C 1S -0.00005 -0.00136 0.00015 -0.00038 0.03802 108 2S -0.00146 -0.43290 -0.00125 -0.00442 0.41958 109 2PX -0.00089 -0.44445 -0.00070 0.00140 -0.07586 110 2PY -0.00065 -0.23415 0.00029 -0.00026 -0.02441 111 2PZ 0.17045 -0.00142 -0.37935 -0.16310 -0.00103 112 3S 0.00209 0.68263 0.01072 0.00923 -0.39218 113 3PX 0.00223 1.02582 0.00704 0.00156 -0.23585 114 3PY 0.00156 0.09093 -0.00897 0.01508 -1.35277 115 3PZ -0.42186 0.00368 0.98041 0.89850 0.00622 116 4XX -0.00015 -0.06289 0.00004 0.00066 -0.02689 117 4YY -0.00020 -0.01341 0.00057 -0.00197 0.18952 118 4ZZ 0.00000 -0.00159 -0.00027 0.00008 -0.02488 119 4XY 0.00018 0.02917 0.00003 0.00035 -0.03301 120 4XZ 0.01579 -0.00009 -0.03734 -0.04073 -0.00024 121 4YZ -0.02250 0.00010 0.02831 -0.00224 0.00005 122 16 O 1S 0.00000 0.01124 0.00015 -0.00024 0.02306 123 2S 0.00022 -0.11814 0.00068 0.00197 -0.18591 124 2PX 0.00016 -0.18045 0.00121 -0.00108 0.12158 125 2PY -0.00025 0.05529 0.00116 -0.00332 0.34457 126 2PZ 0.04099 -0.00044 -0.12892 -0.11982 -0.00082 127 3S 0.00000 0.02228 -0.00809 0.00616 -0.60389 128 3PX -0.00022 -0.05697 -0.00256 0.00288 -0.26047 129 3PY 0.00024 -0.17916 -0.00362 0.00820 -0.84832 130 3PZ 0.03800 -0.00038 -0.06453 -0.06346 -0.00132 131 4XX 0.00005 -0.03301 0.00000 0.00088 -0.08392 132 4YY 0.00015 -0.02618 -0.00010 0.00137 -0.12640 133 4ZZ 0.00009 -0.01849 0.00052 0.00023 -0.03025 134 4XY -0.00006 -0.01901 -0.00010 -0.00017 0.02007 135 4XZ -0.01646 -0.00003 -0.00665 -0.03208 -0.00028 136 4YZ 0.01704 -0.00009 -0.02509 0.00102 0.00000 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.85847 0.86260 0.87315 0.87860 0.88451 1 1 N 1S 0.01868 0.00002 -0.00005 0.02022 -0.01280 2 2S -0.08650 0.00136 0.00073 -0.22194 0.11695 3 2PX -0.31993 -0.00394 -0.00141 -0.49773 -0.19194 4 2PY -0.00602 -0.00554 -0.00766 -0.27190 -0.65140 5 2PZ -0.00003 0.07805 0.06347 -0.00082 0.00023 6 3S -0.23364 -0.00266 -0.00793 -0.23697 0.06352 7 3PX 0.49836 0.00401 0.00426 1.04016 0.14244 8 3PY -0.16087 0.00851 0.01261 0.21984 1.30555 9 3PZ -0.00014 -0.10292 -0.02367 0.00125 -0.00082 10 4XX 0.05651 0.00146 0.00052 0.02526 0.06198 11 4YY -0.05786 -0.00090 -0.00089 -0.08177 -0.04123 12 4ZZ -0.03790 0.00022 0.00055 -0.04650 0.03864 13 4XY 0.08512 0.00049 0.00039 0.08922 -0.01728 14 4XZ -0.00008 -0.01243 -0.01681 0.00019 0.00006 15 4YZ 0.00012 -0.00241 -0.04922 0.00058 -0.00001 16 2 H 1S 0.03626 -0.00404 -0.00394 -0.00977 -0.36451 17 2S 0.07440 0.01112 0.01283 0.29866 1.21134 18 3 H 1S 0.52091 0.00546 0.00140 0.50612 0.09651 19 2S -0.72277 -0.00873 -0.00648 -1.17702 -0.44905 20 4 C 1S 0.01204 -0.00005 0.00006 -0.00473 -0.01707 21 2S -0.30706 -0.00333 0.00587 -0.28031 -0.06258 22 2PX 0.06766 0.00164 -0.00292 -0.09316 0.02002 23 2PY 0.16338 0.00160 0.00233 0.04183 -0.08306 24 2PZ -0.00163 0.08467 0.02235 0.00006 -0.00066 25 3S 1.93176 0.01715 -0.00333 1.43130 -0.35563 26 3PX -0.00840 -0.00820 0.00523 0.45349 -0.73628 27 3PY -0.08676 0.00102 -0.01295 -0.63770 -0.00424 28 3PZ 0.00141 0.02795 -0.17673 0.00197 -0.00137 29 4XX -0.06462 -0.00130 0.00037 -0.02035 -0.04061 30 4YY 0.13798 0.00142 0.00153 0.04125 -0.02923 31 4ZZ -0.03111 -0.00014 -0.00041 -0.00924 0.01885 32 4XY 0.00994 0.00032 0.00091 -0.01671 0.01683 33 4XZ 0.00037 -0.03300 -0.09092 0.00077 0.00003 34 4YZ -0.00003 -0.03151 -0.02868 0.00018 0.00028 35 5 O 1S 0.01311 0.00020 0.00001 0.00173 -0.00150 36 2S -0.10269 -0.00162 -0.00453 -0.02792 0.00614 37 2PX -0.07870 -0.00192 -0.00081 -0.01913 -0.04613 38 2PY -0.29534 -0.00204 -0.00260 -0.03831 0.14971 39 2PZ 0.00129 -0.01132 0.36321 -0.00389 0.00081 40 3S -0.36936 -0.00351 0.01294 0.01888 0.13962 41 3PX 0.11840 0.00355 -0.00104 -0.08922 0.10332 42 3PY 0.72087 0.00684 0.00492 0.13121 -0.27752 43 3PZ -0.00193 0.02551 -0.30810 0.00333 -0.00067 44 4XX -0.06963 -0.00083 -0.00104 -0.00825 0.02099 45 4YY -0.09550 -0.00105 -0.00141 -0.02999 0.01809 46 4ZZ 0.00608 0.00009 -0.00215 0.00914 0.00650 47 4XY -0.00721 -0.00010 -0.00045 -0.01492 -0.02466 48 4XZ 0.00007 -0.00114 -0.00353 -0.00005 0.00001 49 4YZ 0.00006 0.00991 0.01134 -0.00009 -0.00009 50 6 C 1S -0.00040 -0.00005 0.00011 0.00392 -0.00220 51 2S -0.10840 -0.00073 0.00259 -0.01817 0.12996 52 2PX 0.23912 0.00363 0.00239 0.10696 0.09783 53 2PY 0.09134 -0.00250 -0.00049 0.17846 -0.15480 54 2PZ -0.00648 0.68453 0.12540 0.00002 -0.00610 55 3S 0.22836 0.00182 -0.00833 -0.07289 -0.39820 56 3PX -0.77898 -0.01200 -0.01038 -0.50308 -0.38010 57 3PY -0.02374 0.00547 0.00026 -0.30032 0.14056 58 3PZ 0.01247 -1.15668 0.45563 -0.00742 0.01236 59 4XX -0.03025 -0.00044 0.00039 -0.03607 -0.00671 60 4YY -0.02601 -0.00085 -0.00084 -0.00784 0.02785 61 4ZZ 0.01890 0.00100 0.00092 0.03074 -0.00178 62 4XY -0.03077 -0.00045 0.00048 0.01354 0.00014 63 4XZ 0.00022 0.00050 0.10064 -0.00098 0.00004 64 4YZ -0.00145 0.13659 0.13610 -0.00131 -0.00074 65 7 H 1S 0.05518 0.41164 0.48721 0.14333 -0.03817 66 2S -0.12986 -1.15650 -0.33535 -0.22169 0.11765 67 8 H 1S 0.06263 -0.41060 -0.48493 0.15229 -0.03306 68 2S -0.15254 1.15424 0.33728 -0.22483 0.09757 69 9 C 1S 0.00041 0.00003 0.00006 0.00392 0.00220 70 2S 0.10841 0.00125 0.00255 -0.01818 -0.12999 71 2PX 0.23911 0.00406 -0.00423 -0.10693 0.09783 72 2PY 0.09134 -0.00204 -0.00011 -0.17847 -0.15483 73 2PZ -0.00665 0.68456 -0.12539 0.00105 -0.00594 74 3S -0.22840 -0.00122 -0.01351 -0.07278 0.39825 75 3PX -0.77891 -0.01526 0.01741 0.50296 -0.38005 76 3PY -0.02373 0.00430 0.00456 0.30027 0.14063 77 3PZ 0.00903 -1.15682 -0.45564 0.00532 0.00906 78 4XX 0.03025 0.00054 -0.00025 -0.03606 0.00671 79 4YY 0.02600 0.00092 -0.00075 -0.00785 -0.02785 80 4ZZ -0.01889 -0.00102 0.00108 0.03074 0.00178 81 4XY 0.03077 0.00037 0.00022 0.01354 -0.00014 82 4XZ 0.00027 -0.00049 0.10064 -0.00094 0.00024 83 4YZ 0.00210 -0.13659 0.13610 -0.00150 0.00110 84 10 H 1S -0.05299 -0.41183 0.48688 0.14284 0.03943 85 2S 0.12884 1.15725 -0.33710 -0.21976 -0.11755 86 11 H 1S -0.06482 0.41039 -0.48524 0.15281 0.03180 87 2S 0.15356 -1.15358 0.33548 -0.22673 -0.09772 88 12 N 1S -0.01868 -0.00011 0.00008 0.02022 0.01280 89 2S 0.08648 0.00026 -0.00143 -0.22192 -0.11702 90 2PX -0.31993 -0.00450 0.00533 0.49766 -0.19198 91 2PY -0.00601 -0.00483 0.00853 0.27184 -0.65157 92 2PZ -0.00047 0.07805 -0.06345 0.00132 -0.00083 93 3S 0.23362 0.00337 -0.00601 -0.23701 -0.06352 94 3PX 0.49834 0.00641 -0.01091 -1.04007 0.14243 95 3PY -0.16089 0.00711 -0.01379 -0.21972 1.30589 96 3PZ -0.00019 -0.10291 0.02366 -0.00155 0.00099 97 4XX -0.05651 -0.00102 0.00050 0.02525 -0.06201 98 4YY 0.05786 0.00098 -0.00128 -0.08176 0.04124 99 4ZZ 0.03790 0.00007 -0.00001 -0.04650 -0.03866 100 4XY -0.08512 -0.00089 0.00113 0.08921 0.01729 101 4XZ -0.00020 0.01242 -0.01681 0.00035 -0.00010 102 4YZ -0.00032 0.00241 -0.04922 0.00051 -0.00007 103 13 H 1S -0.03626 0.00232 -0.00298 -0.00975 0.36464 104 2S -0.07439 -0.00881 0.01351 0.29856 -1.21169 105 14 H 1S -0.52090 -0.00635 0.00559 0.50606 -0.09652 106 2S 0.72275 0.01064 -0.01454 -1.17689 0.44913 107 15 C 1S -0.01204 0.00010 -0.00014 -0.00473 0.01707 108 2S 0.30706 0.00506 -0.00136 -0.28021 0.06252 109 2PX 0.06767 0.00099 0.00218 0.09317 0.02003 110 2PY 0.16338 0.00156 -0.00208 -0.04185 -0.08308 111 2PZ -0.00148 0.08467 -0.02234 0.00008 -0.00091 112 3S -1.93172 -0.02291 0.01825 1.43105 0.35593 113 3PX -0.00843 -0.00577 0.00027 -0.45363 -0.73642 114 3PY -0.08668 -0.00393 0.01422 0.63768 -0.00415 115 3PZ 0.00243 0.02799 0.17673 -0.00113 -0.00017 116 4XX 0.06462 0.00115 -0.00025 -0.02034 0.04062 117 4YY -0.13798 -0.00120 0.00116 0.04127 0.02922 118 4ZZ 0.03110 0.00023 -0.00039 -0.00924 -0.01885 119 4XY -0.00994 -0.00036 0.00080 -0.01671 -0.01683 120 4XZ -0.00075 0.03299 -0.09092 0.00078 -0.00036 121 4YZ -0.00045 0.03151 -0.02868 0.00034 -0.00026 122 16 O 1S -0.01311 -0.00013 0.00004 0.00173 0.00150 123 2S 0.10269 0.00101 -0.00183 -0.02796 -0.00611 124 2PX -0.07870 -0.00126 0.00128 0.01912 -0.04616 125 2PY -0.29534 -0.00180 0.00179 0.03834 0.14972 126 2PZ -0.00101 -0.01134 -0.36321 0.00372 -0.00011 127 3S 0.36941 0.00258 0.00550 0.01897 -0.13967 128 3PX 0.11842 0.00206 -0.00005 0.08924 0.10337 129 3PY 0.72087 0.00563 -0.00416 -0.13126 -0.27753 130 3PZ 0.00069 0.02553 0.30811 -0.00325 -0.00023 131 4XX 0.06963 0.00063 -0.00051 -0.00826 -0.02099 132 4YY 0.09550 0.00085 -0.00072 -0.03000 -0.01809 133 4ZZ -0.00608 -0.00024 -0.00068 0.00912 -0.00649 134 4XY 0.00721 0.00017 -0.00050 -0.01492 0.02466 135 4XZ -0.00006 0.00114 -0.00353 -0.00005 -0.00001 136 4YZ 0.00019 -0.00991 0.01134 -0.00017 0.00010 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.88599 0.89706 0.93091 0.94142 0.96532 1 1 N 1S 0.02077 0.00469 -0.00300 0.00094 0.00799 2 2S -0.28636 -0.22204 0.17816 0.24303 -0.30714 3 2PX -0.03778 -0.21405 0.04370 0.13222 -0.42515 4 2PY 0.59392 0.14387 -0.01139 0.08718 0.04932 5 2PZ 0.00008 -0.00023 0.00044 0.00088 -0.00124 6 3S 0.03316 0.52356 0.34250 -0.18893 0.43493 7 3PX 0.32150 0.38843 -0.33429 -0.44497 1.01890 8 3PY -1.24445 -0.19404 -0.02536 0.03586 -0.48861 9 3PZ 0.00077 0.00011 -0.00091 -0.00250 0.00363 10 4XX -0.08047 -0.04932 0.10094 0.03060 -0.04985 11 4YY 0.01104 -0.01460 -0.00110 0.06482 -0.02025 12 4ZZ -0.06893 -0.03799 0.01429 0.02409 -0.09109 13 4XY 0.05733 0.03473 -0.04801 -0.01396 0.01652 14 4XZ -0.00021 -0.00012 0.00008 -0.00031 0.00043 15 4YZ -0.00040 -0.00005 -0.00016 -0.00002 -0.00013 16 2 H 1S 0.44497 0.17853 -0.24405 0.08261 0.10287 17 2S -1.22289 -0.35654 0.20436 0.02165 -0.58651 18 3 H 1S 0.11293 0.13631 -0.01986 0.02836 0.11760 19 2S -0.04789 -0.34079 0.17942 0.43090 -0.82324 20 4 C 1S 0.00065 -0.02924 -0.00338 0.00475 0.02620 21 2S -0.34044 -0.73585 -0.22086 -0.37178 0.42986 22 2PX -0.02492 0.07904 0.26965 0.25576 -0.19880 23 2PY 0.03215 -0.09158 -0.16517 -0.00804 -0.03170 24 2PZ 0.00002 -0.00011 -0.00038 -0.00100 0.00111 25 3S 1.43882 1.94238 -0.69074 1.35052 -1.00420 26 3PX 0.61196 -0.79669 -0.47516 -1.25234 1.47721 27 3PY -0.28301 0.17445 1.28743 0.29419 -0.07012 28 3PZ 0.00136 0.00044 -0.00051 0.00134 -0.00240 29 4XX 0.02672 -0.02435 -0.05625 -0.03122 0.11767 30 4YY -0.02250 -0.12120 -0.05438 0.03023 0.02248 31 4ZZ -0.01086 0.01896 0.03485 -0.01430 -0.03633 32 4XY -0.03425 -0.04099 -0.08129 0.02525 -0.03897 33 4XZ -0.00075 -0.00011 -0.00047 0.00022 -0.00009 34 4YZ -0.00029 0.00011 -0.00020 -0.00013 0.00003 35 5 O 1S -0.00070 0.00453 0.00778 0.00847 -0.00216 36 2S 0.10295 0.38298 0.01407 0.04320 -0.13194 37 2PX 0.10848 -0.01197 -0.04538 -0.09496 0.06549 38 2PY -0.02504 0.29785 0.12560 -0.09435 0.05637 39 2PZ 0.00307 0.00181 0.00223 0.00030 -0.00406 40 3S -0.32185 -0.98959 -0.51932 -0.49532 0.37230 41 3PX -0.17826 0.13788 0.21644 0.36662 -0.29685 42 3PY 0.05032 -0.42190 -0.21662 0.25286 -0.10658 43 3PZ -0.00312 -0.00191 -0.00222 -0.00076 0.00509 44 4XX 0.01969 0.10316 0.02709 0.00219 0.00164 45 4YY 0.01454 0.12960 -0.00616 -0.02970 -0.02692 46 4ZZ 0.05094 0.18596 0.05307 0.05414 -0.07851 47 4XY 0.01888 0.00328 0.02242 0.00441 -0.00428 48 4XZ -0.00003 0.00010 -0.00004 0.00000 -0.00017 49 4YZ 0.00015 0.00005 0.00019 0.00016 -0.00001 50 6 C 1S 0.00354 -0.00248 -0.00573 -0.02834 -0.00264 51 2S -0.16776 -0.09295 -0.74447 0.60008 0.54649 52 2PX -0.02616 0.11276 -0.11835 0.06422 -0.24972 53 2PY 0.16864 0.10138 0.23591 -0.39966 -0.08387 54 2PZ 0.00435 0.00145 0.00018 -0.00097 0.00064 55 3S 0.36531 -0.58256 1.99323 -1.89795 -1.20689 56 3PX -0.14121 -0.44573 0.96124 -0.81580 1.66739 57 3PY -0.34063 -0.90659 -0.34746 0.36535 -0.05787 58 3PZ -0.00554 -0.00222 0.00496 0.00087 -0.00156 59 4XX -0.02682 -0.08950 -0.10383 0.05435 0.08911 60 4YY -0.00621 0.04776 -0.04780 -0.01175 0.02288 61 4ZZ -0.00047 -0.01125 0.04684 -0.01146 -0.03922 62 4XY -0.01263 -0.01171 -0.00902 -0.03085 0.06515 63 4XZ 0.00083 0.00000 0.00048 -0.00011 -0.00030 64 4YZ 0.00153 0.00084 0.00015 -0.00005 0.00071 65 7 H 1S 0.06673 -0.05288 0.28377 -0.41843 -0.21440 66 2S -0.21688 -0.31629 -0.72900 0.81099 0.53813 67 8 H 1S 0.05601 -0.05663 0.28001 -0.41806 -0.21648 68 2S -0.19916 -0.31198 -0.73104 0.81102 0.54306 69 9 C 1S 0.00354 0.00248 -0.00573 0.02834 0.00264 70 2S -0.16773 0.09297 -0.74447 -0.60008 -0.54648 71 2PX 0.02612 0.11275 0.11835 0.06422 -0.24971 72 2PY -0.16862 0.10139 -0.23590 -0.39966 -0.08387 73 2PZ -0.00240 0.00019 -0.00095 -0.00136 0.00092 74 3S 0.36510 0.58247 1.99327 1.89796 1.20686 75 3PX 0.14136 -0.44563 -0.96126 -0.81580 1.66738 76 3PY 0.34072 -0.90659 0.34740 0.36534 -0.05787 77 3PZ 0.00196 -0.00433 -0.00298 0.00191 -0.00336 78 4XX -0.02684 0.08950 -0.10383 -0.05435 -0.08911 79 4YY -0.00620 -0.04777 -0.04780 0.01175 -0.02288 80 4ZZ -0.00047 0.01125 0.04684 0.01146 0.03922 81 4XY -0.01263 0.01171 -0.00902 0.03085 -0.06515 82 4XZ 0.00084 0.00070 0.00050 0.00008 0.00042 83 4YZ 0.00115 0.00019 0.00017 0.00007 -0.00051 84 10 H 1S 0.06561 0.05649 0.28394 0.41847 0.21502 85 2S -0.21331 0.31294 -0.73033 -0.81158 -0.53808 86 11 H 1S 0.05710 0.05299 0.27985 0.41803 0.21584 87 2S -0.20275 0.31538 -0.72968 -0.81043 -0.54307 88 12 N 1S 0.02077 -0.00469 -0.00300 -0.00094 -0.00799 89 2S -0.28636 0.22201 0.17817 -0.24303 0.30716 90 2PX 0.03787 -0.21407 -0.04371 0.13222 -0.42514 91 2PY -0.59377 0.14382 0.01139 0.08718 0.04932 92 2PZ -0.00082 -0.00061 -0.00055 0.00078 -0.00108 93 3S 0.03325 -0.52360 0.34246 0.18892 -0.43494 94 3PX -0.32160 0.38843 0.33430 -0.44497 1.01889 95 3PY 1.24413 -0.19395 0.02537 0.03587 -0.48861 96 3PZ 0.00101 0.00052 0.00115 -0.00185 0.00244 97 4XX -0.08046 0.04931 0.10094 -0.03060 0.04985 98 4YY 0.01102 0.01461 -0.00110 -0.06482 0.02025 99 4ZZ -0.06893 0.03799 0.01429 -0.02409 0.09109 100 4XY 0.05733 -0.03472 -0.04801 0.01396 -0.01652 101 4XZ -0.00010 -0.00010 -0.00008 0.00022 -0.00037 102 4YZ -0.00029 -0.00031 -0.00017 -0.00004 -0.00012 103 13 H 1S 0.44490 -0.17849 -0.24405 -0.08261 -0.10287 104 2S -1.22262 0.35644 0.20435 -0.02166 0.58651 105 14 H 1S 0.11298 -0.13633 -0.01986 -0.02836 -0.11760 106 2S -0.04807 0.34083 0.17943 -0.43090 0.82325 107 15 C 1S 0.00064 0.02924 -0.00337 -0.00475 -0.02620 108 2S -0.34056 0.73586 -0.22084 0.37178 -0.42986 109 2PX 0.02490 0.07907 -0.26965 0.25576 -0.19881 110 2PY -0.03211 -0.09160 0.16516 -0.00804 -0.03170 111 2PZ 0.00030 -0.00008 0.00055 -0.00068 0.00085 112 3S 1.43900 -1.94228 -0.69081 -1.35052 1.00420 113 3PX -0.61166 -0.79678 0.47510 -1.25235 1.47722 114 3PY 0.28300 0.17459 -1.28740 0.29419 -0.07013 115 3PZ -0.00098 0.00060 -0.00157 0.00112 -0.00178 116 4XX 0.02671 0.02436 -0.05625 0.03122 -0.11767 117 4YY -0.02252 0.12120 -0.05437 -0.03023 -0.02248 118 4ZZ -0.01085 -0.01897 0.03485 0.01430 0.03633 119 4XY -0.03425 0.04100 -0.08129 -0.02525 0.03897 120 4XZ -0.00072 -0.00043 -0.00053 -0.00017 -0.00010 121 4YZ -0.00021 -0.00002 -0.00038 0.00003 -0.00014 122 16 O 1S -0.00070 -0.00453 0.00778 -0.00847 0.00216 123 2S 0.10301 -0.38299 0.01406 -0.04320 0.13195 124 2PX -0.10846 -0.01198 0.04538 -0.09497 0.06549 125 2PY 0.02497 0.29788 -0.12558 -0.09435 0.05637 126 2PZ -0.00327 -0.00122 -0.00255 0.00003 -0.00381 127 3S -0.32195 0.98965 -0.51928 0.49533 -0.37232 128 3PX 0.17822 0.13791 -0.21643 0.36663 -0.29686 129 3PY -0.05019 -0.42194 0.21659 0.25286 -0.10659 130 3PZ 0.00337 0.00097 0.00270 -0.00005 0.00460 131 4XX 0.01971 -0.10317 0.02709 -0.00219 -0.00163 132 4YY 0.01457 -0.12960 -0.00616 0.02970 0.02693 133 4ZZ 0.05097 -0.18597 0.05306 -0.05414 0.07851 134 4XY 0.01887 -0.00328 0.02242 -0.00441 0.00428 135 4XZ 0.00003 -0.00007 0.00001 0.00000 0.00007 136 4YZ 0.00005 0.00013 0.00006 0.00002 -0.00007 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.99010 1.02357 1.10753 1.11365 1.17056 1 1 N 1S -0.00094 0.00005 -0.00008 0.00666 -0.02571 2 2S -0.14146 0.00344 -0.00229 0.02935 -0.60746 3 2PX 0.32948 0.00255 0.00112 -0.05143 -0.04268 4 2PY -0.05042 -0.00065 -0.00068 0.03171 0.03718 5 2PZ -0.00007 -0.06088 0.00759 -0.00009 -0.00026 6 3S -0.35936 -0.00784 0.00236 0.04817 2.01187 7 3PX -0.38148 -0.00522 -0.00185 0.30571 -0.02340 8 3PY 0.17497 0.00434 0.00183 -0.02509 0.08936 9 3PZ 0.00100 0.23397 -0.23008 0.00009 0.00005 10 4XX -0.04593 0.00051 -0.00062 0.04322 -0.08861 11 4YY -0.05711 0.00041 -0.00050 0.03267 -0.08288 12 4ZZ 0.02991 0.00087 -0.00007 -0.04737 -0.10971 13 4XY 0.03546 0.00005 0.00009 -0.01671 -0.00895 14 4XZ 0.00024 0.04379 -0.04043 0.00015 0.00027 15 4YZ 0.00020 0.00674 0.07172 0.00000 0.00011 16 2 H 1S 0.00159 -0.00015 0.00013 -0.00655 -0.07582 17 2S 0.15424 0.00525 0.00081 -0.03096 -0.36300 18 3 H 1S -0.06644 -0.00053 -0.00030 -0.02338 -0.03924 19 2S 0.26497 0.00520 0.00023 -0.20651 -0.38424 20 4 C 1S 0.00078 -0.00018 0.00008 0.00396 0.01219 21 2S 0.06720 -0.00346 0.00148 0.20040 0.26840 22 2PX -0.06583 0.00121 -0.00052 0.01519 0.03531 23 2PY 0.13591 0.00063 0.00009 0.03195 0.02187 24 2PZ 0.00085 0.14914 -0.16897 -0.00019 0.00006 25 3S 0.27142 0.01264 -0.00377 -0.99620 -1.61568 26 3PX 0.13624 -0.01066 0.00209 0.01082 -0.53797 27 3PY -1.06194 -0.00249 -0.00270 -0.34083 -0.01843 28 3PZ -0.00217 -0.63516 0.85672 0.00153 0.00041 29 4XX -0.01480 -0.00088 -0.00020 -0.02560 0.04440 30 4YY 0.06376 0.00000 0.00039 0.02458 0.01439 31 4ZZ -0.01087 0.00030 0.00005 -0.01350 -0.05313 32 4XY 0.07035 0.00011 0.00071 -0.11878 -0.04146 33 4XZ -0.00008 0.01116 0.12093 0.00017 0.00019 34 4YZ 0.00004 -0.00265 0.06571 -0.00006 0.00023 35 5 O 1S -0.00995 0.00004 -0.00005 -0.00952 -0.01594 36 2S -0.15870 0.00149 0.00024 -0.08223 -0.21082 37 2PX 0.01984 -0.00081 0.00095 -0.55711 -0.42238 38 2PY -0.28485 -0.00118 -0.00120 0.09170 0.08558 39 2PZ -0.00320 -0.65457 0.54039 0.00029 0.00029 40 3S 0.76387 -0.00365 0.00203 0.56702 0.86566 41 3PX -0.12725 0.00268 -0.00223 0.82173 0.66957 42 3PY 0.35793 0.00233 0.00150 -0.26910 -0.34187 43 3PZ 0.00412 0.92211 -0.91610 -0.00047 -0.00047 44 4XX -0.04793 0.00010 -0.00016 0.02328 0.01431 45 4YY -0.05167 0.00034 0.00013 -0.02419 -0.05035 46 4ZZ -0.10640 0.00073 -0.00021 -0.08171 -0.15835 47 4XY -0.01555 0.00012 -0.00029 0.08469 0.04450 48 4XZ -0.00009 0.00406 0.00557 0.00001 0.00004 49 4YZ -0.00004 0.01849 -0.06505 -0.00008 -0.00027 50 6 C 1S 0.00965 0.00007 0.00011 -0.02264 -0.03959 51 2S -0.43450 -0.00239 0.00005 -0.35800 -0.62813 52 2PX 0.26266 0.00157 0.00064 -0.24015 0.12399 53 2PY 0.10709 0.00063 0.00035 -0.09712 -0.08710 54 2PZ 0.00071 -0.04011 0.05174 0.00016 0.00032 55 3S 0.22432 0.00037 -0.00006 1.05330 1.12689 56 3PX -1.08986 -0.01173 -0.00198 0.51069 -0.08552 57 3PY -0.11252 -0.00148 0.00265 0.34552 -0.15959 58 3PZ -0.00488 0.22537 -0.75895 -0.00132 -0.00345 59 4XX -0.05183 -0.00062 0.00023 -0.04185 -0.00875 60 4YY -0.10105 -0.00055 0.00016 -0.01857 -0.02411 61 4ZZ 0.07979 0.00078 -0.00028 0.02028 -0.07513 62 4XY 0.05029 -0.00016 0.00034 -0.02591 0.03816 63 4XZ 0.00013 -0.07113 -0.07681 -0.00003 0.00009 64 4YZ -0.00121 0.01956 -0.10748 -0.00044 -0.00011 65 7 H 1S 0.28017 -0.01087 -0.24830 0.01732 -0.24830 66 2S -0.47047 0.08760 0.05650 -0.15349 -0.13603 67 8 H 1S 0.28347 0.01403 0.25058 0.01853 -0.24781 68 2S -0.46983 -0.09462 -0.05771 -0.15355 -0.13402 69 9 C 1S 0.00965 -0.00007 0.00011 0.02264 -0.03959 70 2S -0.43452 0.00149 -0.00023 0.35800 -0.62814 71 2PX -0.26267 0.00105 -0.00117 -0.24015 -0.12399 72 2PY -0.10709 0.00089 -0.00050 -0.09712 0.08711 73 2PZ -0.00041 -0.04011 -0.05174 -0.00046 -0.00031 74 3S 0.22435 -0.00125 -0.00083 -1.05330 1.12691 75 3PX 1.08993 -0.00908 0.00450 0.51069 0.08552 76 3PY 0.11253 -0.00213 -0.00113 0.34551 0.15958 77 3PZ 0.00361 0.22539 0.75895 0.00217 0.00344 78 4XX -0.05184 0.00050 -0.00002 0.04185 -0.00875 79 4YY -0.10105 0.00021 0.00041 0.01857 -0.02411 80 4ZZ 0.07979 -0.00052 -0.00033 -0.02027 -0.07513 81 4XY 0.05029 0.00022 0.00032 0.02591 0.03816 82 4XZ -0.00032 0.07112 -0.07681 -0.00002 -0.00003 83 4YZ -0.00114 -0.01957 -0.10748 0.00041 0.00003 84 10 H 1S 0.28014 0.01112 -0.24823 -0.01750 -0.24818 85 2S -0.46974 -0.08797 0.05544 0.15192 -0.13635 86 11 H 1S 0.28352 -0.01375 0.25064 -0.01834 -0.24793 87 2S -0.47061 0.09424 -0.05877 0.15513 -0.13370 88 12 N 1S -0.00094 -0.00004 -0.00007 -0.00666 -0.02571 89 2S -0.14144 -0.00332 -0.00188 -0.02935 -0.60746 90 2PX -0.32950 0.00179 -0.00125 -0.05143 0.04268 91 2PY 0.05042 -0.00034 0.00039 0.03171 -0.03719 92 2PZ 0.00032 -0.06088 -0.00759 -0.00006 0.00018 93 3S -0.35939 0.00614 0.00228 -0.04817 2.01187 94 3PX 0.38151 -0.00441 0.00268 0.30571 0.02340 95 3PY -0.17500 0.00293 -0.00153 -0.02509 -0.08936 96 3PZ -0.00154 0.23398 0.23008 0.00030 -0.00025 97 4XX -0.04592 -0.00056 -0.00044 -0.04322 -0.08860 98 4YY -0.05711 -0.00039 -0.00067 -0.03267 -0.08288 99 4ZZ 0.02991 -0.00077 0.00016 0.04737 -0.10971 100 4XY 0.03546 0.00009 0.00020 0.01671 -0.00895 101 4XZ 0.00036 -0.04379 -0.04043 -0.00011 0.00016 102 4YZ 0.00013 -0.00674 0.07172 -0.00002 0.00022 103 13 H 1S 0.00158 0.00033 -0.00013 0.00655 -0.07583 104 2S 0.15427 -0.00439 0.00082 0.03096 -0.36300 105 14 H 1S -0.06645 0.00027 0.00006 0.02338 -0.03924 106 2S 0.26500 -0.00434 0.00077 0.20651 -0.38424 107 15 C 1S 0.00078 0.00019 -0.00001 -0.00396 0.01219 108 2S 0.06718 0.00363 0.00012 -0.20040 0.26840 109 2PX 0.06582 0.00130 0.00015 0.01519 -0.03531 110 2PY -0.13591 0.00009 -0.00041 0.03195 -0.02187 111 2PZ -0.00115 0.14914 0.16897 -0.00014 -0.00009 112 3S 0.27149 -0.01174 0.00110 0.99620 -1.61568 113 3PX -0.13617 -0.01018 0.00101 0.01082 0.53797 114 3PY 1.06193 0.00121 0.00271 -0.34082 0.01842 115 3PZ 0.00433 -0.63515 -0.85672 -0.00001 -0.00022 116 4XX -0.01481 0.00078 -0.00029 0.02560 0.04440 117 4YY 0.06376 0.00016 0.00006 -0.02458 0.01439 118 4ZZ -0.01087 -0.00030 0.00031 0.01350 -0.05313 119 4XY 0.07035 0.00002 0.00041 0.11878 -0.04146 120 4XZ 0.00024 -0.01116 0.12093 0.00018 0.00025 121 4YZ 0.00026 0.00265 0.06571 0.00006 0.00030 122 16 O 1S -0.00995 -0.00005 -0.00001 0.00952 -0.01594 123 2S -0.15869 -0.00151 0.00048 0.08223 -0.21082 124 2PX -0.01984 -0.00057 -0.00046 -0.55710 0.42238 125 2PY 0.28484 0.00053 0.00151 0.09170 -0.08559 126 2PZ 0.00488 -0.65456 -0.54040 0.00022 -0.00029 127 3S 0.76385 0.00486 -0.00005 -0.56701 0.86566 128 3PX 0.12723 0.00240 0.00093 0.82172 -0.66958 129 3PY -0.35793 -0.00004 -0.00255 -0.26910 0.34187 130 3PZ -0.00621 0.92210 0.91610 -0.00039 0.00078 131 4XX -0.04793 -0.00010 -0.00011 -0.02328 0.01431 132 4YY -0.05167 -0.00029 0.00033 0.02419 -0.05035 133 4ZZ -0.10640 -0.00093 -0.00007 0.08171 -0.15835 134 4XY -0.01555 -0.00011 -0.00021 -0.08469 0.04450 135 4XZ -0.00004 -0.00406 0.00557 -0.00008 0.00016 136 4YZ 0.00005 -0.01849 -0.06505 -0.00010 -0.00004 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.25079 1.30427 1.31605 1.32582 1.33921 1 1 N 1S 0.02962 -0.05297 0.00214 0.03279 0.02445 2 2S 0.44627 -1.01522 0.04025 0.56771 0.41105 3 2PX 0.16706 0.23758 -0.00520 0.07913 -0.17687 4 2PY 0.07877 0.04622 0.00432 0.24188 -0.19748 5 2PZ 0.00017 0.00118 0.03738 -0.00112 0.00040 6 3S -1.87561 3.51325 -0.14271 -2.17725 -1.52907 7 3PX -0.02508 -1.35293 0.03016 -0.31181 1.32584 8 3PY -0.32305 0.19005 -0.04330 -1.68433 1.02367 9 3PZ 0.00033 0.00047 0.05476 0.00050 -0.00008 10 4XX 0.08176 -0.15250 0.00957 0.24766 -0.04767 11 4YY 0.03470 -0.26705 0.00723 0.01505 0.19762 12 4ZZ 0.08655 -0.02370 0.00064 -0.01397 0.02304 13 4XY 0.04487 0.01042 0.00054 0.02991 -0.02242 14 4XZ 0.00024 0.00167 0.08042 -0.00198 0.00178 15 4YZ -0.00028 -0.00561 -0.21371 0.00498 -0.00126 16 2 H 1S 0.04742 -0.25077 -0.00145 -0.36271 0.46851 17 2S 0.17473 -0.32946 0.00189 -0.29811 0.49516 18 3 H 1S 0.19701 0.10942 0.00645 0.41742 -0.33924 19 2S 0.36135 0.05872 0.00601 0.36674 -0.27721 20 4 C 1S -0.02848 -0.00405 0.00000 -0.00359 -0.00520 21 2S -0.54494 0.19953 -0.00269 0.13076 -0.44559 22 2PX 0.08070 0.08813 -0.00598 -0.15314 0.08858 23 2PY 0.15516 -0.12650 0.00436 0.03929 0.10047 24 2PZ 0.00017 0.00147 0.04261 -0.00115 0.00002 25 3S 3.64467 -1.71626 0.04488 -0.12999 2.15096 26 3PX -0.95595 -1.53449 0.09464 2.35294 -0.86122 27 3PY -1.23944 0.98228 -0.02511 -0.06736 -1.47089 28 3PZ 0.00087 -0.00855 -0.14536 0.00516 0.00259 29 4XX -0.04604 0.01880 0.00124 0.05580 -0.04699 30 4YY -0.00046 -0.02886 -0.00014 -0.04341 0.04527 31 4ZZ 0.04267 0.01264 -0.00086 0.00200 -0.00423 32 4XY -0.02501 0.02577 -0.00178 -0.03870 -0.03409 33 4XZ -0.00062 -0.01026 -0.37125 0.00853 -0.00164 34 4YZ 0.00059 -0.00303 -0.09768 0.00178 0.00185 35 5 O 1S 0.01128 -0.00748 0.00015 -0.00439 -0.00165 36 2S 0.27506 -0.22842 -0.00113 -0.34186 0.29505 37 2PX -0.39651 -0.09981 0.00346 0.01453 -0.07590 38 2PY 0.04841 0.04574 0.00538 0.28388 -0.22282 39 2PZ 0.00031 -0.00187 -0.04171 0.00108 0.00057 40 3S -0.58989 0.44305 -0.00371 0.49626 -0.13282 41 3PX 0.75597 0.38203 -0.01995 -0.39832 0.25451 42 3PY 0.11668 -0.27051 -0.00182 -0.43834 0.36729 43 3PZ -0.00094 0.00635 0.15311 -0.00373 -0.00210 44 4XX 0.04783 -0.02590 -0.00157 -0.09676 0.10338 45 4YY 0.05426 -0.06978 -0.00051 -0.11760 0.08203 46 4ZZ 0.12415 -0.06671 0.00185 -0.00121 -0.01587 47 4XY 0.07311 0.01387 -0.00039 0.00578 0.02818 48 4XZ -0.00070 -0.00245 -0.09373 0.00175 -0.00087 49 4YZ -0.00019 0.00270 0.08594 -0.00165 -0.00110 50 6 C 1S 0.04541 0.01581 -0.00022 0.01013 -0.01256 51 2S 0.72274 0.31313 -0.00174 0.29722 -0.48270 52 2PX 0.23771 0.22542 -0.00293 0.13995 -0.16816 53 2PY 0.09641 -0.13670 0.00454 0.04116 0.04596 54 2PZ 0.00154 -0.00165 -0.01860 0.00038 0.00051 55 3S -3.04983 -0.58445 0.03107 0.66297 -0.19520 56 3PX -2.07391 -0.81381 0.03506 0.49603 -0.65423 57 3PY -0.65936 0.26829 0.00674 0.68540 -0.72472 58 3PZ -0.00917 0.00695 0.08420 -0.00022 -0.00720 59 4XX 0.01574 -0.04097 0.00261 0.08554 -0.04958 60 4YY 0.03636 0.14998 -0.00348 -0.05828 -0.02566 61 4ZZ 0.03039 -0.04596 0.00062 0.03446 0.00455 62 4XY 0.02160 0.02346 -0.00131 0.01381 -0.03378 63 4XZ 0.00021 0.01087 0.39901 -0.00840 0.00023 64 4YZ 0.00011 -0.00150 -0.07659 0.00087 0.00058 65 7 H 1S 0.10252 0.04958 -0.00966 0.10036 -0.12079 66 2S 0.13532 0.25591 0.06544 0.16319 -0.32932 67 8 H 1S 0.10377 0.04971 0.01071 0.09991 -0.11931 68 2S 0.14265 0.24840 -0.07230 0.16485 -0.32375 69 9 C 1S 0.04541 -0.01581 0.00023 -0.01013 -0.01257 70 2S 0.72272 -0.31309 0.00298 -0.29725 -0.48273 71 2PX -0.23770 0.22543 -0.00256 0.13995 0.16817 72 2PY -0.09641 -0.13669 0.00488 0.04116 -0.04597 73 2PZ -0.00140 -0.00181 -0.01860 0.00026 -0.00019 74 3S -3.04977 0.58450 -0.02899 -0.66298 -0.19512 75 3PX 2.07391 -0.81395 0.02995 0.49610 0.65422 76 3PY 0.65935 0.26821 0.00365 0.68545 0.72473 77 3PZ 0.00903 0.00680 0.08419 0.00090 0.00609 78 4XX 0.01574 0.04097 -0.00249 -0.08554 -0.04958 79 4YY 0.03635 -0.14997 0.00383 0.05827 -0.02566 80 4ZZ 0.03039 0.04595 -0.00090 -0.03445 0.00455 81 4XY 0.02160 -0.02346 0.00142 -0.01381 -0.03377 82 4XZ -0.00021 -0.01094 -0.39901 0.00830 -0.00072 83 4YZ 0.00038 0.00119 0.07660 -0.00109 0.00069 84 10 H 1S 0.10292 -0.04958 0.00990 -0.10049 -0.12060 85 2S 0.13483 -0.25548 -0.06418 -0.16318 -0.32875 86 11 H 1S 0.10336 -0.04969 -0.01046 -0.09979 -0.11952 87 2S 0.14313 -0.24876 0.07355 -0.16492 -0.32435 88 12 N 1S 0.02962 0.05297 -0.00224 -0.03279 0.02445 89 2S 0.44626 1.01518 -0.04158 -0.56770 0.41105 90 2PX -0.16706 0.23758 -0.00514 0.07913 0.17687 91 2PY -0.07877 0.04621 0.00391 0.24190 0.19748 92 2PZ -0.00029 0.00119 0.03739 -0.00074 -0.00003 93 3S -1.87557 -3.51305 0.14876 2.17720 -1.52905 94 3PX 0.02507 -1.35286 0.03268 -0.31185 -1.32585 95 3PY 0.32302 0.19008 -0.04180 -1.68438 -1.02368 96 3PZ 0.00051 0.00122 0.05468 -0.00197 -0.00120 97 4XX 0.08176 0.15250 -0.00962 -0.24766 -0.04767 98 4YY 0.03470 0.26702 -0.00808 -0.01503 0.19762 99 4ZZ 0.08655 0.02371 -0.00033 0.01396 0.02303 100 4XY 0.04486 -0.01041 -0.00043 -0.02991 -0.02242 101 4XZ 0.00026 -0.00208 -0.08042 0.00164 0.00110 102 4YZ -0.00002 0.00595 0.21370 -0.00513 -0.00068 103 13 H 1S 0.04743 0.25074 0.00041 0.36273 0.46851 104 2S 0.17473 0.32942 -0.00318 0.29813 0.49516 105 14 H 1S 0.19700 -0.10941 -0.00596 -0.41744 -0.33925 106 2S 0.36134 -0.05872 -0.00606 -0.36675 -0.27721 107 15 C 1S -0.02848 0.00405 0.00002 0.00359 -0.00520 108 2S -0.54493 -0.19949 0.00408 -0.13078 -0.44559 109 2PX -0.08070 0.08813 -0.00571 -0.15314 -0.08858 110 2PY -0.15516 -0.12649 0.00477 0.03929 -0.10047 111 2PZ -0.00038 0.00142 0.04262 -0.00096 -0.00010 112 3S 3.64463 1.71598 -0.05464 0.13012 2.15091 113 3PX 0.95598 -1.53453 0.09235 2.35300 0.86123 114 3PY 1.23944 0.98215 -0.02967 -0.06730 1.47088 115 3PZ 0.00047 -0.00700 -0.14542 0.00410 -0.00017 116 4XX -0.04604 -0.01879 -0.00089 -0.05581 -0.04699 117 4YY -0.00046 0.02885 -0.00029 0.04342 0.04527 118 4ZZ 0.04267 -0.01264 0.00089 -0.00200 -0.00422 119 4XY -0.02501 -0.02578 0.00135 0.03871 -0.03409 120 4XZ -0.00015 0.01030 0.37126 -0.00819 -0.00064 121 4YZ 0.00054 0.00288 0.09768 -0.00162 0.00192 122 16 O 1S 0.01128 0.00748 -0.00019 0.00439 -0.00165 123 2S 0.27506 0.22838 -0.00041 0.34190 0.29504 124 2PX 0.39651 -0.09982 0.00274 0.01454 0.07590 125 2PY -0.04841 0.04572 0.00481 0.28390 0.22282 126 2PZ -0.00025 -0.00188 -0.04170 0.00119 0.00003 127 3S -0.58987 -0.44299 0.00602 -0.49631 -0.13280 128 3PX -0.75597 0.38207 -0.01842 -0.39835 -0.25452 129 3PY -0.11668 -0.27048 -0.00052 -0.43836 -0.36728 130 3PZ 0.00068 0.00595 0.15312 -0.00369 0.00118 131 4XX 0.04783 0.02589 0.00111 0.09677 0.10338 132 4YY 0.05426 0.06977 0.00030 0.11761 0.08203 133 4ZZ 0.12414 0.06670 -0.00231 0.00122 -0.01587 134 4XY 0.07311 -0.01388 0.00003 -0.00578 0.02818 135 4XZ -0.00028 0.00244 0.09373 -0.00185 -0.00042 136 4YZ -0.00038 -0.00259 -0.08594 0.00173 -0.00098 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.39567 1.41118 1.45255 1.56845 1.62990 1 1 N 1S 0.00002 0.00006 -0.04900 -0.02939 0.00000 2 2S 0.00035 0.00038 -0.81159 -0.25848 -0.00002 3 2PX 0.00061 0.00059 0.03367 -0.09804 -0.00008 4 2PY 0.00156 0.00042 -0.15791 -0.02635 -0.00041 5 2PZ 0.08219 0.08214 0.00079 0.00030 -0.01854 6 3S -0.00229 -0.00300 3.45326 1.52913 0.00032 7 3PX -0.00544 -0.00157 -0.49701 -0.05159 0.00183 8 3PY -0.01022 -0.00231 1.57059 0.72129 0.00421 9 3PZ -0.05544 -0.07858 -0.00291 -0.00109 0.08499 10 4XX 0.00058 -0.00030 -0.27265 -0.12942 -0.00103 11 4YY -0.00096 -0.00057 -0.10189 0.07868 0.00139 12 4ZZ 0.00057 0.00105 0.05641 -0.03846 -0.00035 13 4XY 0.00065 0.00056 -0.03564 0.01020 -0.00013 14 4XZ 0.32722 0.32122 0.00037 0.00121 0.34505 15 4YZ -0.15575 -0.10246 -0.00129 -0.00045 0.53029 16 2 H 1S -0.00286 -0.00022 0.14285 -0.06505 0.00091 17 2S -0.00337 -0.00044 0.18734 0.12825 0.00149 18 3 H 1S 0.00243 0.00088 -0.23443 -0.13171 -0.00061 19 2S 0.00194 0.00115 -0.16548 -0.10320 -0.00037 20 4 C 1S 0.00007 -0.00006 -0.00689 0.00247 -0.00014 21 2S 0.00364 -0.00012 -0.17177 -0.21702 -0.00164 22 2PX -0.00162 -0.00026 0.31162 0.23016 0.00033 23 2PY -0.00057 -0.00002 -0.11549 0.02036 0.00007 24 2PZ -0.02208 -0.04662 0.00004 0.00023 0.01798 25 3S -0.01401 0.00511 -1.13361 -1.42804 0.00443 26 3PX 0.01678 0.00095 -3.27215 -1.72214 -0.00911 27 3PY 0.00665 0.00003 0.52944 -0.56858 -0.00773 28 3PZ 0.23364 0.25744 -0.00267 -0.00190 -0.37085 29 4XX 0.00070 -0.00001 -0.03081 0.10319 -0.00029 30 4YY 0.00042 0.00065 -0.05226 -0.07512 -0.00021 31 4ZZ -0.00101 -0.00053 0.05742 -0.02431 0.00058 32 4XY -0.00049 -0.00059 -0.00003 0.11051 -0.00002 33 4XZ -0.20525 -0.11503 -0.00151 -0.00004 0.20107 34 4YZ 0.36351 0.39733 0.00088 0.00093 0.07963 35 5 O 1S -0.00002 0.00005 -0.00902 -0.03544 -0.00015 36 2S -0.00250 0.00058 -0.08277 -0.71181 -0.00242 37 2PX 0.00130 -0.00010 -0.06078 -0.00798 -0.00014 38 2PY 0.00143 0.00001 -0.09935 0.10223 0.00011 39 2PZ -0.03506 -0.03136 -0.00030 -0.00078 -0.03557 40 3S 0.00275 -0.00242 0.42523 2.17612 0.00891 41 3PX -0.00468 0.00029 0.65630 0.17947 0.00138 42 3PY -0.00248 0.00060 -0.15409 -0.73344 -0.00251 43 3PZ -0.16192 -0.19101 0.00076 0.00168 0.10108 44 4XX -0.00077 0.00009 0.02131 -0.06806 -0.00030 45 4YY -0.00098 -0.00022 -0.05445 -0.24472 -0.00108 46 4ZZ 0.00016 0.00065 -0.02558 -0.16181 -0.00024 47 4XY -0.00026 0.00036 0.06121 -0.04816 0.00059 48 4XZ -0.11219 -0.08888 -0.00026 0.00061 0.12867 49 4YZ -0.20649 -0.24198 -0.00033 -0.00057 -0.02510 50 6 C 1S -0.00015 0.00030 0.06619 -0.02504 0.00028 51 2S 0.00002 0.00415 0.81941 -0.60023 0.00396 52 2PX 0.00127 0.00064 -0.24281 0.03098 -0.00031 53 2PY -0.00089 -0.00048 0.01276 0.05784 0.00045 54 2PZ 0.03232 0.06076 -0.00005 -0.00033 -0.11680 55 3S 0.01128 -0.01251 -2.74521 1.01178 -0.01651 56 3PX 0.00734 0.00004 0.06097 -0.75073 -0.00517 57 3PY 0.00808 0.00126 -0.11003 -0.04548 -0.00459 58 3PZ -0.37021 -0.24132 0.00195 0.00321 0.94010 59 4XX 0.00001 -0.00008 0.03517 0.30361 -0.00002 60 4YY -0.00013 0.00009 0.07753 -0.41943 -0.00048 61 4ZZ -0.00001 0.00048 -0.00566 0.07912 0.00065 62 4XY -0.00007 0.00013 -0.05775 -0.01299 -0.00019 63 4XZ -0.01543 -0.09098 -0.00007 0.00092 0.02317 64 4YZ 0.04303 0.03643 0.00061 -0.00197 0.08386 65 7 H 1S -0.05164 -0.02567 0.27289 -0.06281 0.12521 66 2S -0.14731 -0.11681 0.28786 -0.21917 0.27174 67 8 H 1S 0.05172 0.02814 0.27266 -0.06373 -0.12340 68 2S 0.15067 0.12058 0.28678 -0.22156 -0.26924 69 9 C 1S -0.00026 -0.00029 0.06619 0.02504 0.00016 70 2S -0.00149 -0.00381 0.81942 0.60024 0.00147 71 2PX -0.00098 0.00048 0.24280 0.03098 0.00057 72 2PY 0.00076 -0.00033 -0.01276 0.05784 -0.00050 73 2PZ -0.03232 0.06076 -0.00011 -0.00003 0.11680 74 3S 0.01626 0.01338 -2.74520 -1.01185 -0.00944 75 3PX -0.00812 -0.00132 -0.06097 -0.75069 0.00546 76 3PY -0.00818 -0.00001 0.11002 -0.04546 0.00416 77 3PZ 0.37022 -0.24131 -0.00085 0.00021 -0.94010 78 4XX 0.00009 0.00017 0.03517 -0.30361 0.00059 79 4YY -0.00038 -0.00018 0.07753 0.41943 -0.00115 80 4ZZ -0.00004 -0.00046 -0.00566 -0.07912 0.00062 81 4XY -0.00006 -0.00034 -0.05775 0.01299 -0.00011 82 4XZ -0.01543 0.09097 0.00017 -0.00098 0.02317 83 4YZ 0.04303 -0.03643 0.00047 0.00205 0.08386 84 10 H 1S -0.05208 0.02587 0.27291 0.06322 0.12490 85 2S -0.14797 0.11725 0.28744 0.22028 0.27087 86 11 H 1S 0.05129 -0.02793 0.27264 0.06332 -0.12372 87 2S 0.15003 -0.12013 0.28721 0.22046 -0.27010 88 12 N 1S 0.00002 -0.00008 -0.04900 0.02939 -0.00004 89 2S 0.00058 -0.00077 -0.81159 0.25848 -0.00011 90 2PX -0.00032 0.00045 -0.03367 -0.09804 0.00030 91 2PY -0.00135 0.00012 0.15791 -0.02634 0.00038 92 2PZ -0.08220 0.08214 -0.00052 0.00020 0.01854 93 3S -0.00262 0.00448 3.45326 -1.52916 0.00144 94 3PX 0.00453 -0.00027 0.49701 -0.05161 -0.00180 95 3PY 0.00993 -0.00130 -1.57058 0.72127 -0.00403 96 3PZ 0.05545 -0.07858 0.00033 0.00008 -0.08499 97 4XX 0.00065 0.00032 -0.27265 0.12942 -0.00128 98 4YY -0.00035 0.00009 -0.10188 -0.07868 0.00040 99 4ZZ -0.00003 -0.00073 0.05641 0.03846 0.00082 100 4XY 0.00001 0.00003 -0.03564 -0.01020 -0.00059 101 4XZ 0.32723 -0.32121 0.00032 -0.00061 0.34505 102 4YZ -0.15576 0.10246 -0.00172 0.00069 0.53029 103 13 H 1S -0.00287 -0.00012 0.14285 0.06506 0.00053 104 2S -0.00328 -0.00002 0.18734 -0.12824 0.00144 105 14 H 1S 0.00218 -0.00060 -0.23443 0.13171 -0.00064 106 2S 0.00155 -0.00088 -0.16547 0.10320 -0.00051 107 15 C 1S 0.00009 0.00008 -0.00689 -0.00247 -0.00009 108 2S 0.00375 0.00082 -0.17177 0.21700 -0.00185 109 2PX 0.00161 -0.00011 -0.31162 0.23016 -0.00063 110 2PY 0.00049 0.00019 0.11549 0.02036 -0.00010 111 2PZ 0.02208 -0.04662 0.00014 0.00026 -0.01798 112 3S -0.01590 -0.00789 -1.13364 1.42811 0.00241 113 3PX -0.01782 -0.00052 3.27213 -1.72210 0.00928 114 3PY -0.00612 -0.00235 -0.52944 -0.56853 0.00687 115 3PZ -0.23366 0.25743 0.00115 -0.00187 0.37086 116 4XX 0.00076 -0.00004 -0.03081 -0.10319 0.00021 117 4YY -0.00064 0.00052 -0.05227 0.07513 -0.00053 118 4ZZ -0.00006 -0.00057 0.05742 0.02430 0.00039 119 4XY -0.00012 0.00041 -0.00002 -0.11052 0.00004 120 4XZ -0.20526 0.11503 -0.00155 0.00040 0.20107 121 4YZ 0.36352 -0.39732 0.00066 -0.00029 0.07963 122 16 O 1S -0.00004 -0.00003 -0.00902 0.03544 -0.00016 123 2S -0.00290 -0.00065 -0.08278 0.71181 -0.00237 124 2PX -0.00147 -0.00034 0.06078 -0.00798 0.00028 125 2PY -0.00155 -0.00006 0.09934 0.10223 -0.00010 126 2PZ 0.03506 -0.03136 0.00039 -0.00029 0.03557 127 3S 0.00393 0.00180 0.42526 -2.17609 0.00917 128 3PX 0.00515 0.00081 -0.65630 0.17945 -0.00155 129 3PY 0.00258 0.00091 0.15410 -0.73344 0.00274 130 3PZ 0.16194 -0.19100 -0.00027 0.00005 -0.10108 131 4XX -0.00080 -0.00016 0.02130 0.06806 -0.00002 132 4YY -0.00049 -0.00046 -0.05446 0.24472 -0.00092 133 4ZZ -0.00059 0.00014 -0.02559 0.16181 -0.00069 134 4XY -0.00017 -0.00052 0.06121 0.04816 -0.00002 135 4XZ -0.11219 0.08887 -0.00020 -0.00016 0.12868 136 4YZ -0.20650 0.24198 -0.00041 0.00030 -0.02511 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.64518 1.69246 1.71218 1.72435 1.74217 1 1 N 1S 0.00001 -0.00256 0.00694 -0.00043 0.02003 2 2S 0.00006 -0.08644 0.23688 -0.00520 0.27353 3 2PX -0.00001 -0.05781 -0.04043 -0.00024 0.01284 4 2PY 0.00003 -0.04004 0.01008 0.00117 -0.03637 5 2PZ 0.01034 -0.00039 -0.00006 0.01214 -0.00002 6 3S -0.00028 0.55198 -1.00428 0.03505 -1.78212 7 3PX 0.00018 0.18335 0.54588 -0.01820 0.85782 8 3PY -0.00040 0.66653 -0.02391 -0.00923 0.24658 9 3PZ -0.03840 -0.00014 0.00098 -0.09789 -0.00109 10 4XX 0.00065 -0.10264 -0.02621 -0.00128 0.04547 11 4YY -0.00109 -0.03585 0.20097 -0.00093 0.10440 12 4ZZ 0.00048 0.13735 -0.11974 0.00082 -0.08444 13 4XY -0.00002 -0.04398 0.05169 0.00135 -0.03473 14 4XZ -0.39598 -0.00101 -0.00181 0.22105 0.00350 15 4YZ -0.53475 0.00073 -0.00196 0.17750 0.00420 16 2 H 1S -0.00008 0.23174 -0.08035 -0.00562 0.18558 17 2S -0.00022 0.10835 0.06524 -0.00598 0.21675 18 3 H 1S 0.00002 -0.10433 -0.01909 0.00259 -0.09080 19 2S -0.00002 -0.10396 0.00417 0.00266 -0.09203 20 4 C 1S 0.00002 -0.01037 -0.01789 0.00087 -0.03920 21 2S -0.00003 0.06210 -0.52083 0.00288 -0.24933 22 2PX 0.00009 -0.01926 0.05237 0.00406 -0.16295 23 2PY 0.00002 -0.01500 0.06068 -0.00190 0.09781 24 2PZ -0.02303 0.00001 -0.00027 0.02713 0.00051 25 3S -0.00005 0.54020 0.95029 -0.01559 0.83019 26 3PX 0.00038 -1.25507 -0.71594 0.00443 -0.13955 27 3PY 0.00043 -0.02394 -2.02678 0.06559 -3.18973 28 3PZ 0.13241 -0.00022 -0.00128 0.50025 0.01391 29 4XX 0.00017 -0.21863 0.34460 0.00363 -0.01543 30 4YY -0.00012 0.03631 -0.18061 -0.00145 0.00780 31 4ZZ -0.00003 0.20383 -0.14578 -0.00263 0.03135 32 4XY -0.00013 -0.03198 0.12715 0.00350 -0.11231 33 4XZ -0.03278 -0.00084 0.00247 -0.34782 -0.00760 34 4YZ 0.02798 -0.00076 0.00148 -0.20833 -0.00489 35 5 O 1S 0.00001 0.00050 -0.04082 0.00104 -0.05138 36 2S 0.00022 -0.01424 -0.53049 0.02034 -0.94520 37 2PX -0.00007 -0.00888 -0.10963 -0.00192 0.05304 38 2PY -0.00010 0.03711 -0.03336 -0.00361 0.13811 39 2PZ -0.02066 0.00071 -0.00078 0.12099 0.00297 40 3S -0.00059 0.02659 2.13294 -0.07199 3.42660 41 3PX 0.00009 0.24328 0.10258 0.00391 -0.17586 42 3PY 0.00010 -0.04751 -0.53435 0.02042 -0.94784 43 3PZ -0.01654 -0.00076 0.00150 -0.19304 -0.00432 44 4XX 0.00029 -0.12541 0.02325 -0.00109 0.10334 45 4YY -0.00004 -0.05307 -0.15841 0.00866 -0.36573 46 4ZZ -0.00002 0.16774 -0.23908 0.00519 -0.33350 47 4XY -0.00001 0.23756 -0.24187 -0.00542 0.11488 48 4XZ -0.04629 -0.00218 0.00195 -0.27358 -0.00974 49 4YZ -0.07029 0.00117 -0.00217 0.26591 0.00677 50 6 C 1S 0.00002 0.07057 0.02823 -0.00024 0.01250 51 2S 0.00000 1.13622 0.21831 -0.00591 0.25766 52 2PX -0.00017 0.05455 -0.29841 -0.00671 0.19321 53 2PY 0.00044 0.14446 -0.01813 -0.00097 0.00066 54 2PZ 0.02401 0.00043 -0.00006 0.10019 0.00282 55 3S -0.00070 -4.61553 -1.61428 0.03919 -1.75397 56 3PX 0.00189 0.63683 -0.59696 0.03874 -1.66269 57 3PY -0.00122 -1.35474 0.03283 0.01110 -0.13388 58 3PZ -0.15494 -0.00484 0.00448 -1.40725 -0.03824 59 4XX 0.00029 0.07422 0.02962 -0.00017 -0.00021 60 4YY -0.00062 -0.28652 0.03164 0.00427 -0.13406 61 4ZZ 0.00039 0.23919 -0.06670 -0.00303 0.07988 62 4XY 0.00048 -0.14859 0.26587 0.00849 -0.29344 63 4XZ -0.21019 0.00088 -0.00106 0.19461 0.00297 64 4YZ 0.01935 -0.00207 0.00016 -0.02914 -0.00216 65 7 H 1S -0.04928 0.24520 0.12054 -0.24755 0.03489 66 2S -0.02599 0.16412 0.09871 -0.42350 0.07121 67 8 H 1S 0.04975 0.24551 0.11838 0.24636 0.04696 68 2S 0.02456 0.16419 0.09637 0.42172 0.09421 69 9 C 1S -0.00004 -0.07057 0.02823 -0.00018 0.01250 70 2S -0.00070 -1.13624 0.21826 -0.00382 0.25769 71 2PX 0.00007 0.05455 0.29841 0.00667 -0.19321 72 2PY 0.00043 0.14446 0.01813 0.00059 -0.00067 73 2PZ 0.02401 0.00023 0.00023 -0.10019 -0.00274 74 3S 0.00279 4.61567 -1.61408 0.03266 -1.75404 75 3PX 0.00064 0.63673 0.59700 -0.04019 1.66269 76 3PY -0.00098 -1.35477 -0.03289 -0.00905 0.13391 77 3PZ -0.15494 -0.00203 -0.00530 1.40726 0.03763 78 4XX -0.00036 -0.07422 0.02962 -0.00051 -0.00022 79 4YY 0.00069 0.28652 0.03165 0.00413 -0.13406 80 4ZZ -0.00037 -0.23919 -0.06671 -0.00255 0.07989 81 4XY -0.00053 0.14859 0.26588 0.00791 -0.29345 82 4XZ 0.21019 -0.00025 -0.00074 0.19462 0.00285 83 4YZ -0.01935 0.00231 0.00012 -0.02914 -0.00201 84 10 H 1S 0.04923 -0.24568 0.12060 -0.24737 0.03478 85 2S 0.02562 -0.16527 0.09910 -0.42323 0.07149 86 11 H 1S -0.04981 -0.24503 0.11829 0.24654 0.04706 87 2S -0.02494 -0.16305 0.09596 0.42200 0.09393 88 12 N 1S -0.00001 0.00256 0.00694 -0.00042 0.02003 89 2S -0.00022 0.08642 0.23688 -0.00550 0.27353 90 2PX 0.00000 -0.05781 0.04043 0.00025 -0.01284 91 2PY 0.00016 -0.04004 -0.01009 -0.00088 0.03638 92 2PZ 0.01034 -0.00036 0.00008 -0.01214 0.00002 93 3S 0.00095 -0.55185 -1.00431 0.03602 -1.78212 94 3PX 0.00028 0.18342 -0.54588 0.01780 -0.85784 95 3PY -0.00051 0.66654 0.02393 0.00739 -0.24662 96 3PZ -0.03840 0.00089 -0.00095 0.09789 0.00104 97 4XX -0.00087 0.10264 -0.02620 -0.00146 0.04547 98 4YY -0.00015 0.03583 0.20097 -0.00154 0.10439 99 4ZZ 0.00091 -0.13734 -0.11975 0.00159 -0.08443 100 4XY -0.00063 0.04397 0.05170 0.00075 -0.03474 101 4XZ 0.39599 0.00076 -0.00184 0.22103 0.00394 102 4YZ 0.53476 -0.00046 -0.00141 0.17749 0.00462 103 13 H 1S 0.00010 -0.23174 -0.08036 -0.00488 0.18559 104 2S 0.00023 -0.10836 0.06524 -0.00557 0.21677 105 14 H 1S -0.00004 0.10434 -0.01909 0.00230 -0.09081 106 2S -0.00011 0.10397 0.00417 0.00227 -0.09204 107 15 C 1S 0.00001 0.01037 -0.01789 0.00085 -0.03920 108 2S 0.00005 -0.06206 -0.52084 0.00346 -0.24933 109 2PX 0.00002 -0.01926 -0.05237 -0.00382 0.16295 110 2PY 0.00021 -0.01499 -0.06068 0.00216 -0.09781 111 2PZ -0.02303 -0.00007 0.00017 -0.02713 -0.00069 112 3S 0.00026 -0.54032 0.95027 -0.01484 0.83021 113 3PX 0.00011 -1.25512 0.71591 -0.00335 0.13958 114 3PY -0.00162 -0.02415 2.02680 -0.06611 3.18976 115 3PZ 0.13241 -0.00119 0.00432 -0.50034 -0.00947 116 4XX -0.00003 0.21862 0.34461 0.00276 -0.01544 117 4YY 0.00014 -0.03631 -0.18062 -0.00072 0.00781 118 4ZZ -0.00013 -0.20382 -0.14579 -0.00254 0.03135 119 4XY 0.00002 0.03198 0.12715 0.00351 -0.11231 120 4XZ 0.03278 -0.00003 0.00241 -0.34781 -0.00809 121 4YZ -0.02798 0.00039 0.00124 -0.20833 -0.00512 122 16 O 1S 0.00003 -0.00050 -0.04082 0.00106 -0.05138 123 2S 0.00086 0.01429 -0.53050 0.02082 -0.94520 124 2PX -0.00010 -0.00888 0.10964 0.00161 -0.05305 125 2PY 0.00032 0.03711 0.03336 0.00393 -0.13811 126 2PZ -0.02066 0.00034 0.00074 -0.12098 -0.00327 127 3S -0.00248 -0.02678 2.13297 -0.07363 3.42661 128 3PX 0.00005 0.24329 -0.10257 -0.00382 0.17587 129 3PY -0.00098 -0.04756 0.53436 -0.02126 0.94784 130 3PZ -0.01654 -0.00026 -0.00049 0.19301 0.00604 131 4XX 0.00008 0.12541 0.02326 -0.00139 0.10333 132 4YY 0.00022 0.05309 -0.15840 0.00791 -0.36575 133 4ZZ 0.00018 -0.16773 -0.23910 0.00654 -0.33347 134 4XY -0.00009 -0.23756 -0.24189 -0.00407 0.11491 135 4XZ 0.04630 0.00064 0.00126 -0.27361 -0.00902 136 4YZ 0.07029 0.00000 -0.00176 0.26592 0.00684 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.81041 1.82762 1.84178 1.85718 1.87123 1 1 N 1S -0.00014 -0.01153 -0.02164 -0.00006 -0.00321 2 2S -0.00041 0.11000 -0.12702 -0.00326 0.13783 3 2PX -0.00051 -0.19758 -0.05686 0.00146 -0.14247 4 2PY 0.00115 0.07406 0.16124 -0.00034 0.04360 5 2PZ -0.01815 -0.00071 0.00002 -0.04156 -0.00020 6 3S 0.00878 0.29543 1.41590 0.01318 -0.14128 7 3PX -0.00500 0.35770 -0.81338 -0.01006 0.40851 8 3PY -0.00355 0.56979 -0.53599 -0.00575 0.39134 9 3PZ 0.01082 0.00097 -0.00067 0.14924 0.00004 10 4XX -0.00038 -0.14381 0.03129 0.00089 -0.13296 11 4YY 0.00001 0.08908 -0.12787 -0.00112 0.11512 12 4ZZ 0.00043 0.13025 0.08614 -0.00068 0.08824 13 4XY 0.00095 0.08683 0.11574 -0.00083 0.07585 14 4XZ -0.01948 -0.00234 0.00081 -0.19635 -0.00069 15 4YZ 0.15497 0.00135 -0.00127 0.18364 0.00004 16 2 H 1S -0.00186 0.07011 -0.20444 -0.00199 0.03441 17 2S -0.00173 0.17987 -0.27835 -0.00322 0.14048 18 3 H 1S 0.00090 -0.13930 0.07932 0.00189 -0.09481 19 2S 0.00139 -0.07650 0.14725 0.00138 -0.06113 20 4 C 1S 0.00016 0.01254 0.02324 0.00018 0.01215 21 2S 0.00088 0.10927 0.45913 0.00179 0.11365 22 2PX 0.00072 0.00560 -0.00228 0.00091 -0.07480 23 2PY -0.00017 0.00081 -0.04763 -0.00130 -0.07582 24 2PZ 0.00346 -0.00012 0.00012 -0.02706 -0.00014 25 3S 0.00539 -0.93045 -0.28881 -0.00111 -1.22661 26 3PX -0.00473 -1.17233 0.23911 0.00873 -0.60772 27 3PY 0.01688 -1.14263 2.90841 0.03368 -1.46777 28 3PZ 0.15587 -0.00210 -0.00279 -0.34672 0.00080 29 4XX 0.00104 -0.12862 -0.10063 0.00117 0.02205 30 4YY -0.00008 -0.07436 0.14483 0.00016 -0.20311 31 4ZZ -0.00074 0.28568 -0.08304 -0.00227 0.25230 32 4XY 0.00265 0.23991 0.28773 -0.00116 0.15548 33 4XZ -0.15111 0.00008 0.00038 0.10870 -0.00028 34 4YZ -0.04738 0.00121 -0.00010 0.11439 0.00071 35 5 O 1S 0.00037 -0.03019 0.05646 0.00057 -0.03996 36 2S 0.00588 -0.53376 0.81523 0.01087 -0.49700 37 2PX -0.00161 -0.12503 -0.11701 0.00050 -0.13484 38 2PY -0.00005 0.07380 0.08079 -0.00169 -0.05770 39 2PZ 0.04222 -0.00042 -0.00027 -0.06622 -0.00003 40 3S -0.02208 1.99686 -3.30591 -0.03992 2.25587 41 3PX 0.00394 0.25902 0.31716 -0.00025 0.15370 42 3PY 0.00554 -0.62947 0.78979 0.01130 -0.62449 43 3PZ -0.07260 0.00131 -0.00021 0.13944 0.00056 44 4XX 0.00145 -0.41923 -0.03302 0.00303 -0.48324 45 4YY 0.00278 -0.16486 0.35461 0.00388 -0.12407 46 4ZZ -0.00042 0.26108 0.17522 -0.00048 0.29183 47 4XY -0.00279 -0.08150 -0.16842 -0.00065 -0.20263 48 4XZ -0.58551 -0.00589 0.00581 -0.57265 -0.00018 49 4YZ 0.18616 0.00032 -0.00154 -0.01392 -0.00014 50 6 C 1S 0.00027 0.00392 -0.00983 -0.00012 0.01069 51 2S -0.00020 -0.18234 -0.17493 0.00011 -0.06395 52 2PX -0.00071 -0.01975 -0.06325 -0.00149 -0.18063 53 2PY -0.00100 0.01780 -0.12112 -0.00045 -0.09066 54 2PZ 0.01549 0.00017 -0.00063 -0.02108 0.00007 55 3S -0.00597 -0.44244 0.96833 0.01456 -0.41085 56 3PX 0.00466 -0.58903 0.77406 0.01665 -0.04585 57 3PY -0.00387 -0.37164 -0.11161 0.00141 0.26077 58 3PZ -0.23757 0.00039 0.00256 0.76019 -0.00181 59 4XX 0.00178 0.12810 0.16550 -0.00135 -0.16871 60 4YY -0.00279 -0.24072 -0.30475 0.00196 0.22769 61 4ZZ 0.00104 0.15446 0.10971 -0.00069 -0.03367 62 4XY 0.00172 -0.04459 -0.00790 0.00283 0.02398 63 4XZ -0.25569 -0.00104 0.00267 -0.26904 0.00017 64 4YZ 0.06129 -0.00093 -0.00168 0.01513 0.00104 65 7 H 1S -0.09091 -0.05950 -0.03266 0.19523 0.01013 66 2S -0.05020 -0.09643 0.07423 0.14785 0.04600 67 8 H 1S 0.09260 -0.06060 -0.03323 -0.19516 0.01109 68 2S 0.05032 -0.09593 0.07198 -0.14630 0.04737 69 9 C 1S -0.00029 0.00392 0.00983 -0.00012 -0.01069 70 2S 0.00011 -0.18232 0.17493 0.00161 0.06395 71 2PX -0.00039 0.01975 -0.06325 0.00081 -0.18063 72 2PY -0.00092 -0.01781 -0.12112 -0.00025 -0.09065 73 2PZ 0.01549 -0.00010 -0.00056 0.02108 -0.00013 74 3S 0.00723 -0.44244 -0.96836 0.01079 0.41083 75 3PX 0.00325 0.58902 0.77412 -0.01372 -0.04583 76 3PY -0.00416 0.37164 -0.11160 -0.00222 0.26075 77 3PZ -0.23759 0.00002 0.00350 -0.76019 0.00113 78 4XX -0.00197 0.12809 -0.16549 -0.00192 0.16872 79 4YY 0.00249 -0.24072 0.30474 0.00288 -0.22769 80 4ZZ -0.00054 0.15447 -0.10971 -0.00104 0.03366 81 4XY -0.00163 -0.04459 0.00789 0.00267 -0.02399 82 4XZ 0.25569 -0.00170 -0.00120 -0.26904 0.00000 83 4YZ -0.06129 -0.00068 0.00214 0.01513 -0.00099 84 10 H 1S 0.09065 -0.05967 0.03207 0.19528 -0.01069 85 2S 0.05041 -0.09662 -0.07438 0.14793 -0.04678 86 11 H 1S -0.09287 -0.06044 0.03381 -0.19512 -0.01052 87 2S -0.05012 -0.09573 -0.07185 -0.14622 -0.04659 88 12 N 1S 0.00012 -0.01153 0.02164 0.00006 0.00321 89 2S 0.00027 0.11000 0.12703 -0.00293 -0.13783 90 2PX -0.00037 0.19758 -0.05685 -0.00199 -0.14247 91 2PY 0.00099 -0.07406 0.16124 0.00109 0.04360 92 2PZ -0.01815 0.00050 0.00012 0.04156 -0.00017 93 3S -0.00714 0.29542 -1.41593 0.00630 0.14126 94 3PX -0.00441 -0.35770 -0.81341 0.00684 0.40851 95 3PY -0.00344 -0.56978 -0.53601 0.00424 0.39134 96 3PZ 0.01082 -0.00161 -0.00086 -0.14925 0.00088 97 4XX 0.00031 -0.14381 -0.03129 0.00096 0.13296 98 4YY 0.00035 0.08908 0.12787 -0.00122 -0.11512 99 4ZZ -0.00070 0.13025 -0.08614 -0.00073 -0.08824 100 4XY -0.00089 0.08683 -0.11574 -0.00122 -0.07585 101 4XZ 0.01948 -0.00160 -0.00004 -0.19636 0.00070 102 4YZ -0.15497 0.00155 0.00108 0.18364 -0.00049 103 13 H 1S 0.00165 0.07011 0.20445 -0.00100 -0.03441 104 2S 0.00145 0.17987 0.27836 -0.00226 -0.14048 105 14 H 1S -0.00087 -0.13930 -0.07933 0.00169 0.09481 106 2S -0.00126 -0.07650 -0.14725 0.00075 0.06113 107 15 C 1S -0.00011 0.01254 -0.02324 0.00005 -0.01216 108 2S -0.00025 0.10928 -0.45914 -0.00003 -0.11365 109 2PX 0.00081 -0.00560 -0.00228 -0.00082 -0.07479 110 2PY 0.00002 -0.00081 -0.04763 0.00090 -0.07582 111 2PZ 0.00345 0.00001 -0.00006 0.02706 -0.00030 112 3S -0.00874 -0.93047 0.28880 0.00011 1.22662 113 3PX -0.00456 1.17230 0.23915 -0.01013 -0.60771 114 3PY 0.01565 1.14261 2.90851 -0.02202 -1.46773 115 3PZ 0.15590 0.00324 0.00095 0.34669 -0.00230 116 4XX -0.00090 -0.12863 0.10063 0.00141 -0.02205 117 4YY -0.00036 -0.07435 -0.14483 -0.00038 0.20312 118 4ZZ 0.00112 0.28568 0.08305 -0.00194 -0.25230 119 4XY -0.00261 0.23991 -0.28772 -0.00304 -0.15548 120 4XZ 0.15110 0.00005 -0.00101 0.10870 -0.00021 121 4YZ 0.04738 0.00029 -0.00072 0.11440 -0.00001 122 16 O 1S -0.00038 -0.03019 -0.05647 0.00036 0.03996 123 2S -0.00610 -0.53375 -0.81527 0.00734 0.49699 124 2PX -0.00148 0.12502 -0.11701 -0.00142 -0.13484 125 2PY -0.00004 -0.07380 0.08078 0.00172 -0.05770 126 2PZ 0.04222 0.00018 -0.00033 0.06623 -0.00025 127 3S 0.02282 1.99685 3.30603 -0.02638 -2.25583 128 3PX 0.00383 -0.25901 0.31716 0.00247 0.15370 129 3PY 0.00600 0.62947 0.78983 -0.00788 -0.62448 130 3PZ -0.07260 -0.00006 0.00150 -0.13946 -0.00019 131 4XX -0.00167 -0.41923 0.03301 0.00365 0.48324 132 4YY -0.00222 -0.16486 -0.35463 0.00226 0.12407 133 4ZZ 0.00005 0.26109 -0.17521 -0.00157 -0.29184 134 4XY 0.00132 -0.08148 0.16843 0.00166 0.20263 135 4XZ 0.58552 -0.00606 -0.00250 -0.57267 0.00142 136 4YZ -0.18617 0.00003 0.00106 -0.01391 0.00091 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.92063 1.92651 1.93715 1.99803 2.03768 1 1 N 1S 0.01825 0.00002 0.00937 -0.01337 -0.00004 2 2S -0.02541 0.00182 0.23727 -0.02630 -0.00186 3 2PX 0.06122 -0.00073 -0.05659 -0.08544 0.00082 4 2PY -0.07760 0.00069 -0.00167 0.14212 -0.00102 5 2PZ 0.00042 0.04808 -0.00040 -0.00028 -0.03029 6 3S -0.56375 -0.00467 -0.69615 1.12299 0.00196 7 3PX 0.08800 0.00317 0.42971 -0.40261 -0.00061 8 3PY -0.01996 -0.00007 0.07533 -0.09807 0.00052 9 3PZ -0.00124 -0.20512 0.00144 -0.00008 0.16066 10 4XX -0.05895 -0.00069 -0.17494 0.03445 0.00082 11 4YY 0.01157 0.00007 0.15641 -0.16199 0.00169 12 4ZZ 0.06793 0.00106 0.05844 0.14672 -0.00298 13 4XY -0.14133 0.00102 0.03020 0.07624 -0.00063 14 4XZ 0.00212 0.30837 -0.00184 -0.00057 -0.30344 15 4YZ -0.00132 -0.14105 0.00029 0.00044 0.16443 16 2 H 1S 0.07811 0.00042 -0.00177 0.01409 -0.00131 17 2S -0.06770 0.00033 0.07438 -0.15674 0.00016 18 3 H 1S 0.12810 -0.00027 0.09414 -0.00979 -0.00068 19 2S -0.01330 -0.00001 0.02427 0.06635 -0.00034 20 4 C 1S 0.01777 -0.00008 -0.02674 0.00740 -0.00014 21 2S 0.08305 -0.00133 -0.61991 0.20202 -0.00106 22 2PX -0.07827 -0.00025 0.07952 0.03027 0.00061 23 2PY -0.06835 0.00050 0.04122 -0.05966 0.00059 24 2PZ 0.00045 0.09882 -0.00025 -0.00041 -0.13759 25 3S -0.64852 0.00830 3.25969 -0.06057 0.00034 26 3PX 0.61381 -0.00532 -1.80352 -0.56528 0.00228 27 3PY -0.86830 -0.00614 -0.86847 1.93552 -0.00067 28 3PZ 0.00477 0.46419 -0.00241 -0.00267 -0.19154 29 4XX 0.08869 0.00018 0.27832 -0.14315 0.00070 30 4YY -0.25758 -0.00038 -0.15712 0.06665 0.00143 31 4ZZ 0.19870 0.00070 -0.01548 0.11115 -0.00297 32 4XY -0.25023 0.00129 0.17045 0.17019 -0.00057 33 4XZ -0.00098 -0.20633 0.00082 -0.00014 -0.01708 34 4YZ -0.00098 -0.14796 0.00046 0.00028 0.07084 35 5 O 1S -0.02091 -0.00004 -0.00272 0.03137 0.00000 36 2S -0.16113 -0.00094 0.18582 0.36924 -0.00047 37 2PX 0.04790 -0.00092 -0.18411 -0.04741 0.00098 38 2PY -0.18024 0.00038 -0.09915 0.07207 0.00058 39 2PZ 0.00096 0.10471 0.00004 -0.00029 -0.06491 40 3S 1.10772 0.00377 -0.29795 -1.81357 0.00005 41 3PX -0.24788 0.00195 0.50162 0.26582 -0.00183 42 3PY -0.25054 -0.00115 0.17166 0.37224 0.00026 43 3PZ -0.00162 -0.22159 0.00038 0.00035 0.15271 44 4XX -0.04368 0.00016 0.22126 0.38603 -0.00140 45 4YY -0.11842 0.00024 0.02640 0.14864 -0.00097 46 4ZZ 0.09762 -0.00086 -0.17459 -0.30361 0.00192 47 4XY 0.12666 -0.00088 -0.07993 -0.17977 0.00261 48 4XZ 0.00198 0.29625 0.00246 0.00033 -0.09197 49 4YZ 0.00131 0.27853 -0.00155 -0.00179 -0.30446 50 6 C 1S -0.04338 0.00059 0.14093 -0.00004 -0.00007 51 2S 0.15850 0.00419 1.21661 0.29066 0.00071 52 2PX -0.02381 0.00021 -0.09446 -0.18778 -0.00060 53 2PY 0.12389 -0.00037 -0.01487 0.08899 0.00033 54 2PZ 0.00057 -0.03415 0.00017 -0.00017 -0.00823 55 3S 0.43056 -0.02445 -6.62829 0.25173 0.00142 56 3PX -0.02473 0.00144 0.18552 0.60052 0.00027 57 3PY -0.15194 -0.00288 -1.60403 -0.53372 0.00297 58 3PZ -0.00546 -0.43701 -0.00336 0.00278 -0.39433 59 4XX -0.35145 0.00117 0.09431 -0.07531 0.00066 60 4YY -0.01733 -0.00188 0.04290 -0.35732 -0.00133 61 4ZZ 0.34869 0.00066 -0.13951 0.42539 0.00055 62 4XY 0.32081 -0.00030 0.15771 -0.01513 0.00012 63 4XZ -0.00077 -0.34940 0.00245 0.00193 0.57880 64 4YZ -0.00119 0.23189 0.00045 -0.00177 0.18070 65 7 H 1S -0.30141 -0.20544 0.50030 -0.13614 -0.21626 66 2S 0.03624 -0.10497 0.13189 -0.03939 -0.07313 67 8 H 1S -0.29954 0.21031 0.49917 -0.13592 0.21645 68 2S 0.03862 0.10671 0.13178 -0.04246 0.07368 69 9 C 1S -0.04337 -0.00026 -0.14093 -0.00004 -0.00004 70 2S 0.15854 -0.00563 -1.21660 0.29067 0.00169 71 2PX 0.02381 -0.00047 -0.09446 0.18778 0.00039 72 2PY -0.12389 0.00060 -0.01488 -0.08899 -0.00044 73 2PZ -0.00077 -0.03414 0.00024 0.00009 0.00823 74 3S 0.43032 0.01996 6.62833 0.25170 -0.00172 75 3PX 0.02473 0.00374 0.18551 -0.60053 -0.00158 76 3PY 0.15203 -0.00328 -1.60403 0.53373 -0.00135 77 3PZ 0.00151 -0.43702 -0.00466 -0.00154 0.39434 78 4XX -0.35144 0.00145 -0.09434 -0.07531 0.00025 79 4YY -0.01732 0.00180 -0.04290 -0.35732 -0.00190 80 4ZZ 0.34867 -0.00308 0.13954 0.42539 0.00141 81 4XY 0.32081 -0.00287 -0.15769 -0.01513 -0.00027 82 4XZ 0.00199 0.34940 -0.00254 0.00117 0.57881 83 4YZ -0.00288 -0.23187 0.00002 -0.00185 0.18069 84 10 H 1S -0.29986 0.20760 -0.50028 -0.13632 -0.21640 85 2S 0.03729 0.10457 -0.13182 -0.03970 -0.07297 86 11 H 1S -0.30105 -0.20814 -0.49923 -0.13574 0.21631 87 2S 0.03756 -0.10711 -0.13184 -0.04215 0.07385 88 12 N 1S 0.01825 -0.00015 -0.00937 -0.01337 -0.00003 89 2S -0.02541 -0.00093 -0.23728 -0.02630 -0.00134 90 2PX -0.06122 0.00005 -0.05660 0.08544 -0.00055 91 2PY 0.07760 -0.00033 -0.00166 -0.14213 0.00060 92 2PZ 0.00014 0.04808 -0.00029 0.00001 0.03030 93 3S -0.56373 0.00703 0.69612 1.12299 0.00166 94 3PX -0.08799 0.00264 0.42971 0.40261 0.00044 95 3PY 0.01996 -0.00013 0.07533 0.09807 0.00003 96 3PZ -0.00045 -0.20512 0.00110 0.00030 -0.16066 97 4XX -0.05895 0.00108 0.17494 0.03445 0.00083 98 4YY 0.01157 -0.00062 -0.15641 -0.16199 0.00076 99 4ZZ 0.06792 -0.00082 -0.05844 0.14672 -0.00193 100 4XY -0.14133 0.00085 -0.03022 0.07624 -0.00012 101 4XZ -0.00075 -0.30838 0.00145 -0.00031 -0.30345 102 4YZ -0.00011 0.14105 -0.00032 -0.00012 0.16444 103 13 H 1S 0.07810 -0.00066 0.00178 0.01409 -0.00084 104 2S -0.06769 0.00033 -0.07439 -0.15674 -0.00018 105 14 H 1S 0.12811 -0.00089 -0.09413 -0.00979 -0.00054 106 2S -0.01330 0.00011 -0.02426 0.06635 -0.00029 107 15 C 1S 0.01777 -0.00003 0.02674 0.00740 -0.00009 108 2S 0.08302 0.00105 0.61992 0.20202 -0.00051 109 2PX 0.07826 -0.00054 0.07953 -0.03027 -0.00028 110 2PY 0.06835 -0.00021 0.04122 0.05966 -0.00058 111 2PZ 0.00039 0.09882 -0.00022 0.00039 0.13759 112 3S -0.64834 -0.00418 -3.25975 -0.06058 0.00002 113 3PX -0.61371 0.00015 -1.80358 0.56527 -0.00206 114 3PY 0.86826 -0.00907 -0.86842 -1.93552 -0.00042 115 3PZ 0.00066 0.46419 -0.00271 -0.00068 0.19154 116 4XX 0.08871 -0.00119 -0.27831 -0.14315 0.00030 117 4YY -0.25758 0.00171 0.15710 0.06665 0.00072 118 4ZZ 0.19868 -0.00090 0.01549 0.11116 -0.00167 119 4XY -0.25022 0.00067 -0.17047 0.17019 -0.00051 120 4XZ 0.00029 0.20633 -0.00078 0.00002 -0.01708 121 4YZ -0.00054 0.14797 -0.00010 0.00025 0.07085 122 16 O 1S -0.02091 0.00014 0.00272 0.03137 0.00000 123 2S -0.16110 0.00079 -0.18583 0.36924 -0.00028 124 2PX -0.04789 -0.00028 -0.18412 0.04741 -0.00078 125 2PY 0.18024 -0.00131 -0.09914 -0.07207 -0.00046 126 2PZ 0.00020 0.10472 -0.00013 0.00017 0.06491 127 3S 1.10760 -0.00688 0.29802 -1.81357 -0.00026 128 3PX 0.24785 -0.00023 0.50164 -0.26582 0.00152 129 3PY 0.25050 -0.00114 0.17168 -0.37224 -0.00002 130 3PZ 0.00020 -0.22160 0.00050 -0.00090 -0.15271 131 4XX -0.04366 0.00017 -0.22126 0.38604 -0.00062 132 4YY -0.11841 0.00106 -0.02641 0.14864 0.00006 133 4ZZ 0.09761 -0.00091 0.17460 -0.30362 0.00025 134 4XY 0.12666 -0.00008 0.07994 -0.17977 0.00206 135 4XZ -0.00032 -0.29624 -0.00156 -0.00007 -0.09196 136 4YZ -0.00106 -0.27853 0.00100 -0.00054 -0.30447 106 107 108 109 110 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.05249 2.07093 2.13313 2.19368 2.20786 1 1 N 1S -0.00403 -0.01859 0.02174 -0.00003 -0.00982 2 2S -0.24164 -0.29053 0.07894 0.00033 -0.09059 3 2PX 0.11362 0.05615 0.02205 -0.00023 0.00808 4 2PY -0.14417 -0.07263 -0.01377 -0.00003 0.00886 5 2PZ 0.00037 0.00039 0.00005 0.00712 -0.00002 6 3S 0.24551 0.92540 -0.56483 0.00079 0.39133 7 3PX -0.09683 0.02885 -0.72210 0.00274 0.61255 8 3PY -0.04140 0.24364 -0.80550 0.00282 0.91311 9 3PZ -0.00055 -0.00171 -0.00006 -0.15835 -0.00025 10 4XX -0.00419 0.17953 -0.34342 -0.00031 0.47995 11 4YY 0.24407 0.16183 0.03684 -0.00070 -0.35703 12 4ZZ -0.29562 -0.39423 0.33194 0.00092 -0.13401 13 4XY 0.02163 0.13303 -0.38335 0.00121 0.21208 14 4XZ 0.00118 0.00283 0.00071 0.31216 -0.00004 15 4YZ -0.00120 -0.00228 -0.00069 -0.27055 0.00096 16 2 H 1S -0.26635 -0.16934 -0.15983 0.00096 0.45979 17 2S 0.02999 0.02440 -0.22801 0.00076 0.17169 18 3 H 1S -0.04908 -0.34415 0.72792 -0.00131 -0.67165 19 2S -0.01707 -0.07726 0.14734 -0.00043 -0.14977 20 4 C 1S -0.01698 -0.02613 0.03557 -0.00018 0.00035 21 2S -0.19434 -0.14352 0.28724 -0.00193 -0.05219 22 2PX 0.07347 0.08829 -0.10338 -0.00013 0.05728 23 2PY 0.04743 0.09559 -0.07366 0.00002 0.08002 24 2PZ 0.00045 0.00077 0.00035 0.13050 -0.00021 25 3S 0.51358 0.45806 -1.00789 0.01023 -0.63303 26 3PX 0.08252 -0.50326 1.69229 -0.01013 -0.82647 27 3PY 0.04604 0.46397 0.95236 -0.00308 -0.99201 28 3PZ 0.00056 0.00093 0.00068 0.11329 -0.00032 29 4XX 0.21156 -0.02646 0.20567 -0.00025 -0.23157 30 4YY 0.08361 0.27691 -0.35982 0.00016 0.18460 31 4ZZ -0.39648 -0.35904 0.09303 0.00055 0.10230 32 4XY -0.03081 0.06734 -0.14916 0.00071 -0.08554 33 4XZ 0.00081 0.00097 0.00105 0.32514 -0.00058 34 4YZ -0.00078 -0.00140 0.00006 -0.05988 -0.00011 35 5 O 1S -0.00009 0.00674 0.00869 -0.00003 -0.01071 36 2S 0.16408 0.02371 0.44980 -0.00064 -0.41046 37 2PX 0.02796 0.07076 -0.00857 -0.00037 -0.00788 38 2PY 0.00705 0.17322 -0.23279 0.00011 0.11147 39 2PZ 0.00027 0.00034 0.00024 0.03865 -0.00016 40 3S -0.44690 -0.51743 -1.05996 0.00159 1.36749 41 3PX -0.03417 0.00955 -0.20560 0.00196 0.13114 42 3PY 0.15861 0.08864 0.31434 -0.00031 -0.40303 43 3PZ -0.00071 -0.00111 -0.00058 -0.11303 0.00068 44 4XX -0.35437 -0.14991 0.02533 0.00059 -0.11337 45 4YY 0.01861 -0.01113 0.07036 0.00043 -0.03817 46 4ZZ 0.34621 0.10704 0.14591 -0.00138 -0.00819 47 4XY 0.28281 0.25517 0.08644 -0.00165 -0.23706 48 4XZ -0.00048 -0.00060 -0.00034 -0.09726 0.00019 49 4YZ 0.00139 0.00180 0.00043 0.21178 -0.00057 50 6 C 1S 0.01865 0.00637 -0.02694 0.00036 -0.01135 51 2S 0.01861 0.36630 -0.51694 0.00399 0.16630 52 2PX -0.04531 -0.14931 0.02654 -0.00029 0.01453 53 2PY -0.06376 0.08391 -0.06417 -0.00024 0.04304 54 2PZ 0.00003 0.00041 0.00021 0.09835 0.00022 55 3S -0.27606 -0.53155 2.61214 -0.02177 -0.71356 56 3PX -0.01379 0.01740 0.66287 -0.00178 -0.16667 57 3PY 0.17923 -0.33430 0.51710 -0.00664 0.08156 58 3PZ 0.00099 0.00172 0.00206 0.18335 -0.00016 59 4XX 0.15520 0.10913 0.05426 -0.00039 -0.23983 60 4YY 0.00189 -0.37257 -0.11524 0.00312 0.28881 61 4ZZ -0.14666 0.22446 0.13889 -0.00315 -0.08105 62 4XY 0.10970 0.13898 0.09044 -0.00074 0.14549 63 4XZ -0.00130 -0.00175 0.00031 -0.10976 -0.00069 64 4YZ -0.00081 -0.00448 -0.00277 -0.55524 0.00122 65 7 H 1S 0.13818 -0.00567 -0.13449 0.36304 -0.03302 66 2S 0.03735 0.01329 -0.09777 -0.04888 0.12866 67 8 H 1S 0.13658 -0.00927 -0.13704 -0.36094 -0.03318 68 2S 0.03721 0.01283 -0.09776 0.04984 0.12908 69 9 C 1S -0.01865 0.00637 0.02694 -0.00028 -0.01135 70 2S -0.01860 0.36629 0.51694 -0.00465 0.16629 71 2PX -0.04531 0.14931 0.02654 -0.00021 -0.01453 72 2PY -0.06376 -0.08391 -0.06417 0.00001 -0.04304 73 2PZ -0.00011 -0.00047 0.00019 0.09835 0.00019 74 3S 0.27604 -0.53148 -2.61213 0.02378 -0.71350 75 3PX -0.01378 -0.01739 0.66286 -0.00245 0.16667 76 3PY 0.17924 0.33427 0.51710 -0.00624 -0.08158 77 3PZ 0.00024 -0.00172 0.00241 0.18335 0.00066 78 4XX -0.15520 0.10913 -0.05426 0.00099 -0.23983 79 4YY -0.00188 -0.37257 0.11524 -0.00395 0.28879 80 4ZZ 0.14665 0.22445 -0.13888 0.00357 -0.08104 81 4XY -0.10970 0.13898 -0.09044 -0.00027 0.14549 82 4XZ 0.00005 -0.00129 -0.00011 0.10975 -0.00008 83 4YZ -0.00009 -0.00452 0.00307 0.55525 0.00354 84 10 H 1S -0.13737 -0.00558 0.13435 -0.36286 -0.03446 85 2S -0.03748 0.01323 0.09778 0.04841 0.12900 86 11 H 1S -0.13738 -0.00935 0.13717 0.36113 -0.03174 87 2S -0.03708 0.01289 0.09774 -0.05031 0.12874 88 12 N 1S 0.00403 -0.01859 -0.02174 0.00005 -0.00982 89 2S 0.24163 -0.29054 -0.07894 -0.00007 -0.09059 90 2PX 0.11362 -0.05616 0.02205 -0.00018 -0.00808 91 2PY -0.14417 0.07264 -0.01377 0.00000 -0.00886 92 2PZ 0.00005 -0.00023 0.00002 0.00712 0.00002 93 3S -0.24550 0.92543 0.56483 -0.00135 0.39132 94 3PX -0.09683 -0.02884 -0.72210 0.00496 -0.61254 95 3PY -0.04140 -0.24364 -0.80549 0.00620 -0.91311 96 3PZ -0.00014 0.00084 -0.00134 -0.15835 -0.00160 97 4XX 0.00419 0.17954 0.34341 -0.00160 0.47995 98 4YY -0.24407 0.16184 -0.03684 0.00127 -0.35703 99 4ZZ 0.29561 -0.39424 -0.33193 0.00043 -0.13400 100 4XY -0.02162 0.13303 0.38335 -0.00121 0.21208 101 4XZ -0.00038 0.00243 0.00006 -0.31217 -0.00046 102 4YZ -0.00008 -0.00077 0.00139 0.27055 0.00161 103 13 H 1S 0.26634 -0.16934 0.15983 -0.00267 0.45979 104 2S -0.02999 0.02440 0.22800 -0.00139 0.17169 105 14 H 1S 0.04908 -0.34416 -0.72791 0.00367 -0.67164 106 2S 0.01707 -0.07726 -0.14734 0.00094 -0.14977 107 15 C 1S 0.01698 -0.02613 -0.03557 0.00019 0.00035 108 2S 0.19433 -0.14352 -0.28724 0.00217 -0.05219 109 2PX 0.07347 -0.08829 -0.10338 0.00012 -0.05728 110 2PY 0.04743 -0.09559 -0.07366 0.00038 -0.08002 111 2PZ 0.00018 -0.00071 0.00020 0.13050 0.00043 112 3S -0.51356 0.45805 1.00789 -0.00780 -0.63306 113 3PX 0.08253 0.50324 1.69228 -0.01197 0.82644 114 3PY 0.04605 -0.46398 0.95233 -0.00750 0.99199 115 3PZ 0.00032 -0.00100 0.00189 0.11329 0.00191 116 4XX -0.21156 -0.02645 -0.20567 0.00118 -0.23157 117 4YY -0.08361 0.27692 0.35982 -0.00129 0.18460 118 4ZZ 0.39648 -0.35906 -0.09302 -0.00041 0.10230 119 4XY 0.03081 0.06734 0.14916 -0.00003 -0.08553 120 4XZ -0.00048 0.00090 -0.00083 -0.32514 -0.00172 121 4YZ -0.00030 0.00010 0.00077 0.05988 0.00030 122 16 O 1S 0.00009 0.00674 -0.00869 0.00006 -0.01071 123 2S -0.16408 0.02372 -0.44979 0.00249 -0.41046 124 2PX 0.02796 -0.07077 -0.00857 -0.00029 0.00788 125 2PY 0.00705 -0.17322 -0.23278 0.00074 -0.11147 126 2PZ 0.00015 -0.00044 -0.00016 0.03865 0.00002 127 3S 0.44690 -0.51745 1.05994 -0.00717 1.36748 128 3PX -0.03417 -0.00955 -0.20560 0.00201 -0.13113 129 3PY 0.15861 -0.08864 0.31434 -0.00182 0.40303 130 3PZ -0.00014 0.00054 0.00002 -0.11303 -0.00013 131 4XX 0.35436 -0.14992 -0.02533 -0.00011 -0.11337 132 4YY -0.01861 -0.01114 -0.07035 0.00052 -0.03817 133 4ZZ -0.34621 0.10705 -0.14591 0.00066 -0.00819 134 4XY -0.28280 0.25518 -0.08644 0.00178 -0.23705 135 4XZ 0.00007 -0.00019 0.00016 0.09727 0.00016 136 4YZ -0.00006 0.00112 -0.00027 -0.21178 -0.00096 111 112 113 114 115 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.26370 2.26810 2.27923 2.39465 2.43224 1 1 N 1S -0.01762 0.01537 0.00037 0.00006 0.03126 2 2S -0.14824 0.10518 0.00123 -0.00017 0.43176 3 2PX 0.01344 -0.01817 0.00022 0.00046 -0.03340 4 2PY 0.00418 0.00076 -0.00016 -0.00013 0.05091 5 2PZ -0.00001 0.00013 -0.00525 -0.01721 0.00000 6 3S 0.64329 -0.44135 -0.00917 -0.00186 -1.78605 7 3PX -0.19488 -0.06847 -0.00432 0.00035 0.34281 8 3PY -0.62573 0.49230 0.00866 -0.00285 -1.17311 9 3PZ 0.00047 -0.00292 0.07392 -0.17366 0.00079 10 4XX -0.15655 0.09050 0.00233 -0.00030 -0.32373 11 4YY 0.49648 -0.42539 -0.00835 -0.00048 0.03734 12 4ZZ -0.35846 0.35005 0.00663 0.00100 0.33352 13 4XY 0.36275 -0.50921 -0.01171 0.00241 0.35469 14 4XZ 0.00011 0.00535 -0.19129 0.25038 -0.00019 15 4YZ -0.00116 -0.00354 0.14663 -0.32758 -0.00033 16 2 H 1S -0.64921 0.56458 0.01091 -0.00098 -0.17942 17 2S -0.17261 0.09834 0.00171 -0.00050 -0.16330 18 3 H 1S -0.05885 0.21436 0.00548 -0.00044 0.26949 19 2S 0.06579 -0.03021 0.00013 0.00025 -0.01765 20 4 C 1S 0.01096 -0.01462 -0.00037 0.00010 0.02725 21 2S 0.26786 -0.24934 -0.00451 0.00185 0.50155 22 2PX -0.04107 -0.02737 -0.00059 0.00084 0.32870 23 2PY -0.24176 0.25733 0.00585 -0.00056 -0.18494 24 2PZ 0.00018 0.00034 -0.01197 0.08166 0.00091 25 3S -0.06198 0.02954 -0.00261 -0.00540 -1.06281 26 3PX 0.23232 -0.09330 0.00257 0.00626 2.66738 27 3PY 0.67952 -0.20348 -0.00232 0.00068 0.07100 28 3PZ -0.00050 -0.00118 0.11787 0.29845 0.00317 29 4XX 0.05165 -0.04086 0.00023 -0.00078 -0.15485 30 4YY -0.22857 0.18856 0.00450 -0.00019 0.12859 31 4ZZ 0.21810 -0.26495 -0.00815 0.00110 0.07057 32 4XY -0.00095 0.01533 0.00027 -0.00024 -0.00880 33 4XZ 0.00015 0.00758 -0.29086 0.53066 0.00192 34 4YZ 0.00017 -0.00265 0.09888 0.01634 0.00094 35 5 O 1S -0.00259 0.00706 0.00021 0.00004 -0.00167 36 2S 0.25729 -0.20821 -0.00497 -0.00014 -0.00580 37 2PX 0.02288 0.01896 0.00098 0.00037 0.06834 38 2PY -0.16770 0.15868 0.00387 -0.00020 0.06610 39 2PZ 0.00008 -0.00057 0.02903 0.04103 0.00002 40 3S -0.59845 0.24976 0.00470 0.00042 -0.04695 41 3PX -0.08495 -0.01092 -0.00209 -0.00157 -0.53293 42 3PY 0.19036 -0.10326 -0.00226 -0.00009 0.01150 43 3PZ 0.00000 0.00142 -0.09271 -0.18450 -0.00124 44 4XX 0.13563 -0.06387 -0.00137 0.00083 0.08116 45 4YY 0.05052 -0.04753 -0.00140 0.00012 -0.10237 46 4ZZ -0.10788 0.06473 0.00194 -0.00055 -0.04088 47 4XY 0.10382 -0.05090 0.00067 0.00023 0.35162 48 4XZ -0.00015 -0.00405 0.15685 -0.17724 -0.00066 49 4YZ -0.00033 -0.00074 0.07882 0.26192 0.00208 50 6 C 1S 0.00385 -0.00311 -0.00015 -0.00019 -0.09438 51 2S 0.04264 -0.06066 -0.00153 -0.00110 -0.65613 52 2PX 0.10717 -0.09098 -0.00197 0.00010 -0.11910 53 2PY -0.04477 0.03466 0.00082 0.00008 0.15582 54 2PZ -0.00014 0.00061 -0.01948 0.02976 0.00036 55 3S 0.17218 0.07614 0.00736 0.00892 4.57358 56 3PX 0.01332 0.12676 0.00372 0.00223 0.30732 57 3PY -0.17841 -0.04639 0.00144 0.00603 1.58616 58 3PZ 0.00041 0.00766 -0.41318 -0.43711 0.00321 59 4XX -0.24570 0.26183 0.00654 -0.00012 0.32779 60 4YY -0.07579 -0.20729 -0.00998 -0.00064 0.20365 61 4ZZ 0.31874 -0.04185 0.00344 0.00066 -0.52038 62 4XY -0.04589 0.13991 0.00437 0.00008 -0.12710 63 4XZ 0.00039 0.00740 -0.31706 0.17494 -0.00028 64 4YZ -0.00181 -0.01445 0.64234 0.42951 0.00392 65 7 H 1S -0.13806 0.04373 -0.37208 -0.26267 -0.03427 66 2S 0.01478 -0.04814 0.02793 -0.04976 -0.05299 67 8 H 1S -0.13879 0.02789 0.37350 0.26287 -0.03251 68 2S 0.01420 -0.04606 -0.03046 0.05068 -0.05282 69 9 C 1S -0.00385 -0.00311 -0.00006 0.00007 0.09438 70 2S -0.04265 -0.06069 -0.00058 0.00086 0.65613 71 2PX 0.10718 0.09096 0.00220 -0.00048 -0.11910 72 2PY -0.04478 -0.03466 -0.00085 0.00028 0.15581 73 2PZ -0.00011 -0.00062 0.01948 -0.02976 0.00043 74 3S -0.17216 0.07631 0.00195 -0.00402 -4.57354 75 3PX 0.01331 -0.12675 -0.00412 -0.00184 0.30730 76 3PY -0.17840 0.04636 0.00026 -0.00117 1.58615 77 3PZ 0.00018 -0.00785 0.41318 0.43712 0.00355 78 4XX 0.24573 0.26180 0.00637 -0.00106 -0.32778 79 4YY 0.07576 -0.20730 -0.00993 -0.00152 -0.20364 80 4ZZ -0.31874 -0.04182 0.00347 0.00246 0.52037 81 4XY 0.04590 0.13991 0.00423 0.00009 0.12711 82 4XZ 0.00004 0.00762 -0.31706 0.17494 -0.00047 83 4YZ 0.00223 -0.01441 0.64233 0.42950 -0.00536 84 10 H 1S 0.13786 0.04370 -0.37184 -0.26261 0.03485 85 2S -0.01453 -0.04807 0.02800 -0.04976 0.05285 86 11 H 1S 0.13900 0.02787 0.37371 0.26293 0.03193 87 2S -0.01446 -0.04613 -0.03039 0.05068 0.05296 88 12 N 1S 0.01762 0.01537 0.00037 -0.00003 -0.03126 89 2S 0.14826 0.10515 0.00180 -0.00112 -0.43175 90 2PX 0.01344 0.01816 0.00009 -0.00045 -0.03339 91 2PY 0.00418 -0.00076 0.00005 0.00021 0.05091 92 2PZ 0.00002 -0.00011 0.00525 0.01721 -0.00002 93 3S -0.64334 -0.44126 -0.00982 0.00274 1.78604 94 3PX -0.19487 0.06852 0.00355 0.00041 0.34280 95 3PY -0.62578 -0.49222 -0.00871 -0.00008 -1.17310 96 3PZ -0.00032 0.00205 -0.07393 0.17367 -0.00141 97 4XX 0.15655 0.09049 0.00183 0.00037 0.32373 98 4YY -0.49653 -0.42532 -0.00863 0.00056 -0.03734 99 4ZZ 0.35850 0.34999 0.00738 -0.00092 -0.33352 100 4XY -0.36280 -0.50917 -0.01152 0.00110 -0.35469 101 4XZ -0.00051 0.00429 -0.19131 0.25038 -0.00107 102 4YZ -0.00027 -0.00444 0.14660 -0.32758 0.00189 103 13 H 1S 0.64928 0.56450 0.01114 -0.00080 0.17942 104 2S 0.17262 0.09832 0.00172 -0.00018 0.16329 105 14 H 1S 0.05888 0.21435 0.00574 -0.00104 -0.26949 106 2S -0.06579 -0.03019 -0.00011 0.00023 0.01765 107 15 C 1S -0.01097 -0.01462 -0.00039 0.00003 -0.02725 108 2S -0.26789 -0.24929 -0.00500 0.00049 -0.50155 109 2PX -0.04107 0.02737 0.00070 0.00010 0.32870 110 2PY -0.24179 -0.25731 -0.00574 0.00041 -0.18494 111 2PZ -0.00012 -0.00059 0.01196 -0.08166 0.00062 112 3S 0.06199 0.02945 0.00062 -0.00172 1.06278 113 3PX 0.23232 0.09322 -0.00077 0.00065 2.66735 114 3PY 0.67953 0.20338 0.00248 -0.00064 0.07099 115 3PZ 0.00041 0.00184 -0.11786 -0.29844 0.00322 116 4XX -0.05165 -0.04085 0.00003 -0.00027 0.15484 117 4YY 0.22859 0.18854 0.00416 -0.00074 -0.12858 118 4ZZ -0.21813 -0.26494 -0.00742 0.00106 -0.07057 119 4XY 0.00096 0.01531 0.00097 -0.00108 0.00880 120 4XZ 0.00009 0.00741 -0.29085 0.53066 -0.00350 121 4YZ 0.00055 -0.00177 0.09891 0.01634 -0.00075 122 16 O 1S 0.00259 0.00706 0.00020 0.00002 0.00167 123 2S -0.25731 -0.20819 -0.00454 0.00023 0.00580 124 2PX 0.02288 -0.01897 -0.00077 -0.00012 0.06834 125 2PY -0.16772 -0.15867 -0.00374 0.00055 0.06610 126 2PZ -0.00021 0.00036 -0.02904 -0.04103 0.00016 127 3S 0.59847 0.24970 0.00366 -0.00020 0.04696 128 3PX -0.08495 0.01095 0.00141 0.00008 -0.53292 129 3PY 0.19037 0.10325 0.00178 -0.00036 0.01150 130 3PZ 0.00034 -0.00145 0.09271 0.18450 -0.00130 131 4XX -0.13563 -0.06385 -0.00131 0.00049 -0.08115 132 4YY -0.05052 -0.04753 -0.00142 -0.00022 0.10238 133 4ZZ 0.10789 0.06472 0.00186 0.00016 0.04087 134 4XY -0.10382 -0.05087 0.00009 -0.00037 -0.35161 135 4XZ -0.00018 -0.00405 0.15685 -0.17723 0.00065 136 4YZ -0.00007 -0.00127 0.07882 0.26191 -0.00211 116 117 118 119 120 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.47156 2.49577 2.53754 2.62444 2.62919 1 1 N 1S 0.00006 0.02604 -0.00217 0.06275 -0.00032 2 2S 0.00038 0.37827 -0.01812 0.47038 -0.00195 3 2PX 0.00013 -0.04992 -0.02905 0.09638 -0.00069 4 2PY -0.00009 0.03848 0.01437 -0.07906 0.00050 5 2PZ 0.01704 0.00009 -0.00026 -0.00016 -0.02821 6 3S -0.00229 -1.48701 0.07872 -2.73444 0.01358 7 3PX 0.00078 0.55537 0.18811 1.10439 -0.00577 8 3PY -0.00108 -0.79879 -0.00433 -0.71895 0.00363 9 3PZ 0.14191 0.00183 -0.00012 0.00150 -0.02947 10 4XX -0.00011 -0.07946 0.39993 -0.32399 0.00010 11 4YY 0.00032 -0.13444 -0.30756 -0.10432 0.00122 12 4ZZ -0.00017 0.24261 -0.08492 0.49747 -0.00166 13 4XY 0.00056 0.33891 0.16848 0.45759 -0.00279 14 4XZ -0.21748 -0.00199 0.00161 0.00100 0.21914 15 4YZ 0.27520 0.00224 -0.00044 0.00031 -0.07505 16 2 H 1S -0.00008 0.04078 0.18539 0.16115 -0.00113 17 2S -0.00009 -0.18972 -0.13000 -0.03115 0.00034 18 3 H 1S 0.00005 0.01934 -0.33307 0.13354 0.00032 19 2S -0.00011 -0.08063 -0.06327 -0.07661 0.00031 20 4 C 1S 0.00005 0.03760 0.08170 -0.08476 0.00026 21 2S 0.00127 0.33157 0.25296 0.11651 -0.00131 22 2PX 0.00028 0.39280 0.21136 0.18884 -0.00099 23 2PY -0.00061 -0.08311 0.10755 -0.25861 0.00111 24 2PZ -0.01556 0.00041 -0.00037 -0.00080 -0.12801 25 3S -0.00149 -0.85836 -1.72333 2.73704 -0.01142 26 3PX 0.00275 2.23106 1.15435 0.65773 -0.00489 27 3PY -0.00136 0.13841 0.32727 -1.63160 0.00893 28 3PZ -0.18097 0.00230 0.00061 0.00082 -0.13193 29 4XX 0.00119 -0.17165 -0.05483 0.31444 -0.00221 30 4YY -0.00001 0.06347 -0.24887 0.20948 -0.00125 31 4ZZ -0.00087 0.19093 0.47334 -0.65447 0.00361 32 4XY -0.00126 -0.05844 -0.13009 -0.11452 0.00210 33 4XZ -0.52067 -0.00365 0.00065 0.00153 -0.00155 34 4YZ 0.02245 0.00060 -0.00252 -0.00867 -0.72204 35 5 O 1S -0.00003 0.00458 -0.00674 0.01423 -0.00004 36 2S 0.00078 -0.11308 0.27600 -0.24929 0.00018 37 2PX -0.00032 0.14041 -0.01226 -0.00045 0.00028 38 2PY -0.00021 0.02190 -0.15381 0.12371 -0.00001 39 2PZ -0.00890 -0.00002 0.00029 0.00014 0.01120 40 3S -0.00026 0.06667 -0.21700 0.46202 -0.00200 41 3PX 0.00067 -0.69231 -0.16820 -0.11823 -0.00018 42 3PY 0.00010 0.04992 0.13174 -0.10966 0.00047 43 3PZ 0.07777 -0.00042 0.00053 0.00272 0.28988 44 4XX -0.00108 0.26140 0.03720 -0.03713 0.00088 45 4YY 0.00001 -0.15941 -0.09352 0.00595 -0.00102 46 4ZZ 0.00105 -0.10456 0.09173 0.09627 -0.00030 47 4XY -0.00041 0.37820 0.14275 0.06731 0.00054 48 4XZ 0.19391 0.00079 -0.00073 -0.00125 -0.11877 49 4YZ -0.13033 0.00026 -0.00243 -0.00674 -0.66005 50 6 C 1S -0.00020 -0.06257 -0.01547 0.02178 0.00006 51 2S -0.00179 -0.33316 -0.26830 -0.10589 0.00192 52 2PX -0.00059 0.06105 0.17501 -0.07978 0.00019 53 2PY 0.00026 0.09127 -0.08855 -0.01174 0.00031 54 2PZ 0.04654 0.00041 -0.00035 -0.00006 -0.02693 55 3S 0.01186 2.26128 1.30397 -0.74013 -0.00278 56 3PX -0.00332 1.21384 1.19276 -0.90760 0.00695 57 3PY 0.00305 0.67830 0.27036 -0.27881 -0.00028 58 3PZ 0.08411 0.00069 -0.00036 -0.00393 0.01132 59 4XX 0.00041 0.34647 0.21679 -0.34835 0.00165 60 4YY 0.00301 -0.04342 -0.13982 0.22052 -0.00113 61 4ZZ -0.00300 -0.36973 -0.06470 0.22459 -0.00095 62 4XY -0.00195 0.40591 0.61827 -0.12858 0.00058 63 4XZ -0.29008 -0.00098 0.00215 -0.00130 -0.09254 64 4YZ -0.50028 -0.00274 0.00009 0.00004 0.00582 65 7 H 1S 0.28441 0.01200 -0.02572 -0.10826 -0.01135 66 2S -0.10912 -0.03561 -0.00370 -0.01568 0.00537 67 8 H 1S -0.28520 0.00854 -0.02499 -0.10775 0.01330 68 2S 0.10798 -0.03388 -0.00321 -0.01217 -0.00562 69 9 C 1S 0.00087 -0.06256 0.01547 0.02178 -0.00049 70 2S 0.00530 -0.33315 0.26830 -0.10591 -0.00029 71 2PX 0.00016 -0.06106 0.17501 0.07977 -0.00150 72 2PY 0.00121 -0.09127 -0.08855 0.01174 0.00018 73 2PZ 0.04654 0.00005 -0.00035 -0.00039 -0.02693 74 3S -0.03584 2.26116 -1.30396 -0.73994 0.01803 75 3PX 0.01005 -1.21381 1.19276 0.90756 -0.01078 76 3PY 0.01088 -0.67826 0.27035 0.27876 -0.00627 77 3PZ 0.08413 -0.00043 0.00022 0.00335 0.01125 78 4XX -0.00399 0.34646 -0.21679 -0.34831 0.00535 79 4YY -0.00317 -0.04345 0.13983 0.22050 -0.00300 80 4ZZ 0.00743 -0.36969 0.06470 0.22456 -0.00369 81 4XY -0.00272 0.40591 -0.61827 -0.12857 0.00183 82 4XZ 0.29007 0.00243 -0.00230 0.00026 0.09255 83 4YZ 0.50028 0.00297 -0.00024 -0.00051 -0.00581 84 10 H 1S -0.28460 0.00876 0.02573 -0.10770 0.01353 85 2S 0.10926 -0.03409 0.00352 -0.01554 -0.00507 86 11 H 1S 0.28501 0.01178 0.02498 -0.10831 -0.01112 87 2S -0.10784 -0.03540 0.00339 -0.01230 0.00586 88 12 N 1S -0.00029 0.02604 0.00217 0.06274 -0.00086 89 2S -0.00399 0.37826 0.01812 0.47033 -0.00672 90 2PX -0.00046 0.04991 -0.02906 -0.09638 0.00117 91 2PY 0.00038 -0.03848 0.01437 0.07905 -0.00100 92 2PZ 0.01704 0.00010 -0.00018 -0.00024 -0.02821 93 3S 0.01594 -1.48695 -0.07875 -2.73417 0.03728 94 3PX 0.00594 -0.55534 0.18810 -1.10428 0.01516 95 3PY -0.00902 0.79877 -0.00432 0.71889 -0.00934 96 3PZ 0.14190 0.00078 -0.00010 -0.00083 -0.02945 97 4XX 0.00068 -0.07946 -0.39994 -0.32393 0.00588 98 4YY 0.00174 -0.13444 0.30756 -0.10433 0.00054 99 4ZZ -0.00275 0.24260 0.08492 0.49741 -0.00737 100 4XY -0.00428 0.33890 -0.16848 0.45755 -0.00551 101 4XZ 0.21748 0.00089 -0.00167 -0.00248 -0.21913 102 4YZ -0.27519 -0.00129 0.00065 0.00078 0.07504 103 13 H 1S -0.00027 0.04078 -0.18539 0.16114 -0.00199 104 2S 0.00198 -0.18971 0.13000 -0.03115 0.00015 105 14 H 1S -0.00001 0.01934 0.33307 0.13351 -0.00260 106 2S 0.00091 -0.08063 0.06327 -0.07660 0.00117 107 15 C 1S -0.00051 0.03760 -0.08170 -0.08475 0.00137 108 2S -0.00476 0.33155 -0.25295 0.11651 -0.00074 109 2PX 0.00424 -0.39278 0.21136 -0.18882 0.00243 110 2PY -0.00132 0.08311 0.10755 0.25858 -0.00363 111 2PZ -0.01556 -0.00025 -0.00010 -0.00119 -0.12801 112 3S 0.01323 -0.85832 1.72333 2.73673 -0.04093 113 3PX 0.02565 -2.23097 1.15433 -0.65770 0.00605 114 3PY 0.00089 -0.13841 0.32728 1.63146 -0.02189 115 3PZ -0.18094 -0.00346 0.00094 -0.00057 -0.13193 116 4XX 0.00115 -0.17166 0.05483 0.31442 -0.00385 117 4YY -0.00038 0.06347 0.24887 0.20945 -0.00468 118 4ZZ -0.00200 0.19092 -0.47334 -0.65440 0.01090 119 4XY 0.00102 -0.05843 0.13009 -0.11453 0.00028 120 4XZ 0.52068 0.00192 -0.00057 0.00078 0.00152 121 4YZ -0.02244 -0.00017 0.00287 0.00665 0.72204 122 16 O 1S 0.00000 0.00458 0.00674 0.01423 -0.00022 123 2S 0.00038 -0.11308 -0.27601 -0.24924 0.00445 124 2PX 0.00112 -0.14041 -0.01226 0.00045 0.00019 125 2PY -0.00007 -0.02190 -0.15382 -0.12368 0.00224 126 2PZ -0.00890 -0.00012 -0.00003 -0.00009 0.01120 127 3S -0.00098 0.06666 0.21702 0.46196 -0.00682 128 3PX -0.00642 0.69230 -0.16820 0.11820 -0.00192 129 3PY 0.00027 -0.04992 0.13174 0.10964 -0.00217 130 3PZ 0.07777 0.00089 0.00052 0.00282 0.28987 131 4XX -0.00172 0.26140 -0.03720 -0.03714 0.00000 132 4YY 0.00126 -0.15941 0.09351 0.00595 -0.00114 133 4ZZ 0.00060 -0.10456 -0.09173 0.09628 0.00034 134 4XY -0.00316 0.37820 -0.14275 0.06729 -0.00167 135 4XZ -0.19391 -0.00047 0.00040 0.00118 0.11877 136 4YZ 0.13033 0.00101 0.00187 0.00553 0.66005 121 122 123 124 125 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.64842 2.70679 2.84767 2.84912 2.96823 1 1 N 1S -0.00006 0.06003 -0.02046 -0.01917 -0.00071 2 2S -0.00055 0.43697 0.12400 0.06879 0.06133 3 2PX -0.00005 0.05958 -0.13728 -0.06182 0.05401 4 2PY 0.00001 -0.08843 0.12827 0.08640 -0.04035 5 2PZ 0.02916 0.00021 -0.00019 -0.00012 0.00007 6 3S 0.00298 -2.39957 0.07225 0.16743 -0.27837 7 3PX -0.00059 1.25552 -0.20324 -0.17346 0.29655 8 3PY 0.00107 -0.51571 0.05842 0.03502 -0.00872 9 3PZ 0.03847 0.00186 -0.00010 -0.00029 0.00032 10 4XX 0.00059 -0.12591 -0.16555 -0.38707 -0.08661 11 4YY 0.00026 -0.26178 0.22359 0.38257 -0.07036 12 4ZZ -0.00096 0.45266 -0.08061 -0.06375 0.03773 13 4XY -0.00035 0.47741 -0.38533 -0.28609 0.13540 14 4XZ -0.22315 -0.00239 -0.00011 0.00006 -0.00028 15 4YZ 0.08627 0.00160 -0.00051 -0.00095 0.00022 16 2 H 1S -0.00010 0.31379 -0.08078 -0.21042 0.04309 17 2S 0.00010 -0.10492 0.00811 0.04070 -0.02830 18 3 H 1S -0.00042 -0.05671 0.21921 0.27753 -0.03477 19 2S -0.00003 -0.14183 -0.00729 -0.02520 -0.05228 20 4 C 1S 0.00005 -0.07285 -0.00217 -0.02412 -0.02048 21 2S -0.00022 0.14122 -0.30034 -0.48582 -0.86466 22 2PX -0.00032 0.24992 -0.11137 -0.15732 -0.02367 23 2PY 0.00006 -0.19366 -0.05266 -0.36526 -0.87131 24 2PZ 0.12434 0.00109 0.00013 0.00009 0.00074 25 3S -0.00112 2.62500 -0.84216 -0.94484 -0.82570 26 3PX -0.00245 0.50020 0.22472 -0.13017 -0.05884 27 3PY 0.00109 -1.14845 -0.23816 -0.54151 -0.98829 28 3PZ 0.10305 0.00346 0.00059 0.00057 0.00089 29 4XX -0.00011 0.36348 -0.40821 -0.47006 0.19139 30 4YY 0.00097 0.04170 0.22425 0.23628 -0.40685 31 4ZZ -0.00057 -0.55280 0.10492 0.11630 0.24809 32 4XY -0.00102 -0.14866 0.46917 0.09935 -0.44878 33 4XZ -0.01765 0.00104 -0.00132 -0.00048 0.00040 34 4YZ 0.71161 0.00284 0.00146 -0.00006 0.00015 35 5 O 1S -0.00003 0.01915 -0.00232 -0.00949 -0.01421 36 2S 0.00043 -0.11668 -0.44354 -0.64920 -0.56281 37 2PX -0.00014 0.02129 0.02507 0.02531 -0.02080 38 2PY -0.00017 0.04343 0.17910 0.14831 -0.18495 39 2PZ -0.01510 0.00012 -0.00016 -0.00013 0.00017 40 3S -0.00044 0.04661 0.92565 1.61659 2.11446 41 3PX 0.00120 -0.17159 -0.23555 -0.08886 -0.07109 42 3PY -0.00023 0.05209 -0.47599 -0.86092 -1.23052 43 3PZ -0.27063 -0.00230 -0.00024 0.00067 0.00095 44 4XX -0.00057 0.07665 -0.00615 -0.18737 -0.41230 45 4YY 0.00120 -0.03144 0.13745 0.48354 1.04331 46 4ZZ -0.00079 0.09389 -0.17774 -0.31615 -0.36839 47 4XY -0.00114 0.11033 0.30649 0.05386 0.03007 48 4XZ 0.11935 0.00057 0.00022 -0.00008 -0.00009 49 4YZ 0.63042 0.00363 0.00082 -0.00072 -0.00139 50 6 C 1S -0.00009 0.08529 0.02456 -0.01629 -0.01063 51 2S 0.00048 0.17493 -0.19588 0.20355 0.04771 52 2PX -0.00031 -0.00027 0.11524 0.03861 0.06126 53 2PY 0.00026 -0.10138 -0.08141 0.07804 0.03674 54 2PZ 0.01648 0.00002 -0.00039 0.00016 0.00006 55 3S 0.00116 -2.65233 0.12763 -0.22750 -0.02335 56 3PX -0.00121 0.51888 0.22083 0.00598 0.01147 57 3PY -0.00033 -1.00312 0.02868 0.24754 0.07069 58 3PZ 0.01437 -0.00543 -0.00052 -0.00053 -0.00051 59 4XX -0.00033 -0.35701 -0.20193 -0.21012 0.10015 60 4YY 0.00072 0.01920 0.10211 0.19770 -0.06235 61 4ZZ -0.00076 0.51060 0.23557 -0.09192 -0.08846 62 4XY -0.00057 0.27729 0.51883 0.19543 0.06219 63 4XZ 0.16515 0.00186 0.00068 -0.00021 0.00035 64 4YZ -0.16075 -0.00209 -0.00185 0.00111 0.00052 65 7 H 1S 0.06455 -0.06462 -0.09537 0.01250 0.03862 66 2S -0.00594 -0.01805 0.02268 0.09130 -0.05700 67 8 H 1S -0.06509 -0.06468 -0.09640 0.01305 0.03927 68 2S 0.00605 -0.01558 0.02334 0.09141 -0.05722 69 9 C 1S 0.00012 -0.08529 -0.02457 -0.01628 0.01063 70 2S 0.00099 -0.17492 0.19598 0.20344 -0.04771 71 2PX 0.00049 -0.00027 0.11522 -0.03867 0.06126 72 2PY -0.00015 -0.10138 -0.08145 -0.07799 0.03674 73 2PZ -0.01648 -0.00003 -0.00037 -0.00026 0.00000 74 3S -0.00559 2.65233 -0.12775 -0.22740 0.02335 75 3PX 0.00104 0.51886 0.22083 -0.00609 0.01146 76 3PY 0.00268 -1.00313 0.02856 -0.24757 0.07069 77 3PZ -0.01435 -0.00527 0.00018 0.00051 0.00033 78 4XX -0.00149 0.35701 0.20182 -0.21022 -0.10015 79 4YY 0.00112 -0.01921 -0.10201 0.19776 0.06235 80 4ZZ 0.00044 -0.51060 -0.23562 -0.09180 0.08846 81 4XY -0.00036 -0.27729 -0.51873 0.19570 -0.06219 82 4XZ 0.16515 -0.00136 -0.00088 0.00018 -0.00030 83 4YZ -0.16076 0.00146 0.00166 0.00139 -0.00036 84 10 H 1S 0.06440 0.06496 0.09527 0.01235 -0.03876 85 2S -0.00608 0.01765 -0.02265 0.09126 0.05674 86 11 H 1S -0.06524 0.06434 0.09652 0.01309 -0.03913 87 2S 0.00592 0.01599 -0.02328 0.09147 0.05748 88 12 N 1S 0.00013 -0.06003 0.02045 -0.01918 0.00071 89 2S 0.00099 -0.43698 -0.12396 0.06885 -0.06134 90 2PX -0.00006 0.05958 -0.13725 0.06189 0.05401 91 2PY 0.00018 -0.08843 0.12823 -0.08646 -0.04035 92 2PZ -0.02916 -0.00001 0.00000 -0.00001 0.00000 93 3S -0.00488 2.39960 -0.07217 0.16747 0.27838 94 3PX -0.00268 1.25553 -0.20315 0.17356 0.29656 95 3PY 0.00090 -0.51572 0.05840 -0.03505 -0.00872 96 3PZ -0.03847 0.00070 0.00003 0.00021 0.00031 97 4XX -0.00052 0.12592 0.16535 -0.38716 0.08661 98 4YY -0.00021 0.26179 -0.22339 0.38269 0.07036 99 4ZZ 0.00089 -0.45267 0.08058 -0.06380 -0.03773 100 4XY 0.00098 -0.47742 0.38518 -0.28629 -0.13540 101 4XZ -0.22316 0.00084 0.00060 -0.00042 0.00004 102 4YZ 0.08628 -0.00012 -0.00002 -0.00021 -0.00003 103 13 H 1S 0.00050 -0.31379 0.08067 -0.21047 -0.04309 104 2S -0.00007 0.10492 -0.00808 0.04070 0.02830 105 14 H 1S 0.00018 0.05671 -0.21907 0.27764 0.03477 106 2S -0.00034 0.14183 0.00727 -0.02520 0.05228 107 15 C 1S -0.00025 0.07285 0.00215 -0.02412 0.02048 108 2S -0.00018 -0.14121 0.30010 -0.48598 0.86466 109 2PX -0.00026 0.24992 -0.11129 0.15738 -0.02367 110 2PY 0.00082 -0.19367 -0.05248 0.36529 -0.87131 111 2PZ -0.12434 0.00039 -0.00002 0.00050 -0.00072 112 3S 0.00742 -2.62504 0.84169 -0.94529 0.82570 113 3PX 0.00105 0.50021 0.22479 0.13006 -0.05884 114 3PY 0.00300 -1.14847 -0.23788 0.54162 -0.98829 115 3PZ -0.10306 0.00119 -0.00024 0.00022 -0.00087 116 4XX 0.00060 -0.36348 0.40797 -0.47027 -0.19139 117 4YY -0.00027 -0.04170 -0.22412 0.23640 0.40685 118 4ZZ -0.00070 0.55280 -0.10486 0.11635 -0.24809 119 4XY -0.00080 0.14866 -0.46912 0.09959 0.44878 120 4XZ -0.01766 -0.00070 0.00040 -0.00021 0.00030 121 4YZ 0.71163 -0.00201 -0.00107 0.00008 0.00099 122 16 O 1S 0.00002 -0.01915 0.00231 -0.00949 0.01421 123 2S -0.00065 0.11668 0.44321 -0.64943 0.56281 124 2PX 0.00002 0.02129 0.02506 -0.02533 -0.02080 125 2PY -0.00043 0.04343 0.17903 -0.14840 -0.18495 126 2PZ 0.01510 0.00023 0.00012 -0.00016 -0.00016 127 3S 0.00075 -0.04662 -0.92483 1.61707 -2.11446 128 3PX -0.00047 -0.17159 -0.23551 0.08898 -0.07109 129 3PY 0.00016 0.05209 -0.47555 0.86116 -1.23052 130 3PZ 0.27063 -0.00141 -0.00066 0.00083 -0.00105 131 4XX -0.00036 -0.07665 0.00605 -0.18737 0.41230 132 4YY -0.00065 0.03144 -0.13720 0.48362 -1.04331 133 4ZZ 0.00102 -0.09390 0.17757 -0.31624 0.36839 134 4XY -0.00071 -0.11034 -0.30646 0.05402 -0.03007 135 4XZ 0.11936 -0.00042 -0.00059 0.00003 0.00003 136 4YZ 0.63044 -0.00164 -0.00089 0.00078 -0.00133 126 127 128 129 130 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 3.01256 3.08592 3.11104 3.79664 3.80735 1 1 N 1S -0.00285 -0.02549 0.02299 -0.34450 0.35424 2 2S 0.08806 0.09788 -0.05384 0.61476 -0.58458 3 2PX 0.02851 -0.16441 0.10700 0.02558 -0.04630 4 2PY -0.03651 0.11712 -0.06570 -0.03414 0.03939 5 2PZ 0.00004 -0.00027 0.00014 0.00007 -0.00008 6 3S -0.41506 0.22539 -0.20418 3.27233 -3.45853 7 3PX 0.31936 -0.28611 0.25777 -0.29892 0.43251 8 3PY 0.00730 0.19679 -0.16654 0.41987 -0.40555 9 3PZ 0.00031 -0.00058 0.00051 -0.00076 0.00077 10 4XX 0.17871 0.32450 -0.43214 -1.06960 1.08250 11 4YY -0.31077 -0.22034 0.37172 -1.08994 1.09381 12 4ZZ 0.00856 -0.12342 0.11297 -1.10421 1.15615 13 4XY 0.15238 -0.29113 0.14908 -0.02827 0.03231 14 4XZ 0.00001 0.00084 -0.00086 0.00008 -0.00011 15 4YZ 0.00057 -0.00023 -0.00025 -0.00005 0.00008 16 2 H 1S 0.19127 0.15478 -0.20055 0.12916 -0.09732 17 2S -0.06491 0.00886 -0.00047 -0.34957 0.35115 18 3 H 1S -0.15232 -0.04165 0.12757 0.06761 -0.07677 19 2S -0.00530 0.08717 -0.11974 -0.40415 0.36375 20 4 C 1S -0.01964 0.00368 0.00385 -0.07271 0.06835 21 2S -0.79775 -0.10848 0.29800 0.58182 -0.55804 22 2PX -0.05869 -0.14825 0.15589 0.11417 -0.10411 23 2PY -0.81324 0.03349 0.22347 -0.07303 0.06297 24 2PZ 0.00072 -0.00028 0.00005 0.00012 -0.00014 25 3S -0.40508 -0.50730 0.45875 -1.09110 0.58698 26 3PX 0.02788 0.20879 -0.13420 -0.88921 1.03267 27 3PY -1.04053 0.14654 0.00527 0.44184 -0.73034 28 3PZ 0.00112 0.00017 0.00023 -0.00125 0.00201 29 4XX 0.48366 0.17091 -0.46878 -0.23024 0.21993 30 4YY -0.68664 -0.24036 0.56434 -0.24936 0.24292 31 4ZZ 0.22696 0.05419 -0.09397 -0.26823 0.27086 32 4XY -0.23928 0.85496 -0.61959 -0.11834 0.11927 33 4XZ 0.00028 -0.00029 0.00024 0.00018 -0.00020 34 4YZ 0.00052 0.00143 -0.00115 -0.00012 0.00016 35 5 O 1S -0.00703 0.00602 -0.00789 -0.04352 -0.03353 36 2S -0.40037 -0.02308 0.03630 0.06532 -0.10963 37 2PX -0.04321 -0.02205 0.02860 -0.01892 0.01999 38 2PY -0.27860 -0.00885 0.16287 -0.02237 0.05730 39 2PZ 0.00028 -0.00008 0.00000 -0.00001 0.00004 40 3S 1.79566 0.01040 -0.28874 0.35390 0.58391 41 3PX -0.16576 -0.32442 0.33624 0.18657 -0.22956 42 3PY -1.05733 -0.01109 0.22079 -0.09837 -0.12139 43 3PZ 0.00060 -0.00031 -0.00025 0.00028 -0.00035 44 4XX -0.32502 0.12913 -0.04401 -0.18666 -0.08574 45 4YY 0.96833 -0.05181 -0.24906 -0.12296 -0.08950 46 4ZZ -0.27629 0.00006 0.04582 -0.10830 -0.14984 47 4XY 0.22006 0.54919 -0.52803 -0.04906 0.06514 48 4XZ -0.00012 -0.00043 0.00049 -0.00009 0.00009 49 4YZ -0.00109 0.00078 -0.00001 -0.00002 0.00005 50 6 C 1S -0.00885 0.03094 0.00302 -0.01983 0.01085 51 2S 0.05802 -0.22115 0.31488 0.28930 -0.11397 52 2PX 0.01376 -0.12915 0.19148 -0.00525 -0.06201 53 2PY -0.02643 -0.07300 -0.00856 0.01185 0.00382 54 2PZ 0.00007 -0.00022 -0.00005 0.00000 0.00013 55 3S -0.20187 0.12199 -1.09708 -0.20041 0.24015 56 3PX -0.30748 0.14827 0.47977 0.12009 0.23324 57 3PY -0.05472 0.20513 -0.33895 -0.04047 0.20605 58 3PZ -0.00190 0.00062 -0.00167 0.00087 -0.00084 59 4XX 0.12607 -0.31817 0.10029 -0.07669 -0.00928 60 4YY -0.21229 0.34127 -0.14788 -0.12547 0.09415 61 4ZZ -0.03126 0.15573 -0.08535 -0.09002 0.04100 62 4XY -0.08005 -0.09769 0.41941 0.00351 0.00296 63 4XZ 0.00021 -0.00022 0.00122 -0.00002 -0.00009 64 4YZ -0.00048 0.00032 -0.00012 0.00024 0.00002 65 7 H 1S -0.00206 -0.03522 0.08391 0.03837 -0.01202 66 2S 0.01218 0.05477 0.01239 0.00151 0.01099 67 8 H 1S -0.00158 -0.03533 0.08421 0.03850 -0.01186 68 2S 0.01329 0.05419 0.01284 0.00058 0.01186 69 9 C 1S -0.00885 0.03094 -0.00302 -0.01983 -0.01085 70 2S 0.05801 -0.22115 -0.31489 0.28930 0.11397 71 2PX -0.01376 0.12914 0.19148 0.00525 -0.06201 72 2PY 0.02643 0.07299 -0.00855 -0.01185 0.00382 73 2PZ -0.00007 0.00022 -0.00003 -0.00004 0.00012 74 3S -0.20186 0.12199 1.09709 -0.20040 -0.24015 75 3PX 0.30748 -0.14828 0.47975 -0.12009 0.23324 76 3PY 0.05471 -0.20513 -0.33896 0.04047 0.20605 77 3PZ 0.00175 -0.00053 -0.00157 -0.00057 -0.00022 78 4XX 0.12607 -0.31816 -0.10030 -0.07669 0.00928 79 4YY -0.21228 0.34126 0.14789 -0.12547 -0.09415 80 4ZZ -0.03126 0.15572 0.08535 -0.09002 -0.04100 81 4XY -0.08006 -0.09768 -0.41941 0.00351 -0.00296 82 4XZ 0.00007 -0.00014 -0.00140 -0.00001 0.00007 83 4YZ -0.00065 0.00056 0.00013 0.00019 -0.00015 84 10 H 1S -0.00196 -0.03537 -0.08387 0.03835 0.01200 85 2S 0.01209 0.05483 -0.01260 0.00143 -0.01117 86 11 H 1S -0.00169 -0.03517 -0.08424 0.03851 0.01188 87 2S 0.01338 0.05413 -0.01263 0.00067 -0.01167 88 12 N 1S -0.00285 -0.02549 -0.02299 -0.34450 -0.35424 89 2S 0.08806 0.09788 0.05384 0.61475 0.58459 90 2PX -0.02851 0.16441 0.10700 -0.02558 -0.04630 91 2PY 0.03651 -0.11712 -0.06571 0.03414 0.03939 92 2PZ 0.00002 0.00007 0.00003 0.00001 0.00002 93 3S -0.41506 0.22538 0.20419 3.27229 3.45857 94 3PX -0.31936 0.28611 0.25779 0.29892 0.43252 95 3PY -0.00730 -0.19679 -0.16655 -0.41986 -0.40556 96 3PZ -0.00027 0.00026 0.00018 -0.00003 -0.00002 97 4XX 0.17871 0.32449 0.43215 -1.06959 -1.08251 98 4YY -0.31078 -0.22033 -0.37172 -1.08992 -1.09382 99 4ZZ 0.00856 -0.12342 -0.11297 -1.10420 -1.15616 100 4XY 0.15238 -0.29113 -0.14909 -0.02827 -0.03231 101 4XZ 0.00026 0.00033 0.00054 0.00003 0.00004 102 4YZ 0.00002 -0.00033 -0.00015 -0.00001 0.00004 103 13 H 1S 0.19127 0.15477 0.20056 0.12915 0.09732 104 2S -0.06491 0.00886 0.00047 -0.34957 -0.35115 105 14 H 1S -0.15232 -0.04165 -0.12757 0.06761 0.07677 106 2S -0.00530 0.08717 0.11974 -0.40415 -0.36375 107 15 C 1S -0.01964 0.00368 -0.00385 -0.07271 -0.06836 108 2S -0.79775 -0.10848 -0.29800 0.58182 0.55805 109 2PX 0.05869 0.14825 0.15589 -0.11416 -0.10411 110 2PY 0.81324 -0.03350 0.22347 0.07303 0.06297 111 2PZ 0.00062 0.00020 0.00034 0.00002 -0.00004 112 3S -0.40508 -0.50730 -0.45878 -1.09110 -0.58699 113 3PX -0.02787 -0.20879 -0.13421 0.88920 1.03268 114 3PY 1.04053 -0.14654 0.00526 -0.44184 -0.73035 115 3PZ 0.00055 -0.00046 0.00027 0.00037 0.00061 116 4XX 0.48366 0.17089 0.46878 -0.23024 -0.21993 117 4YY -0.68664 -0.24035 -0.56435 -0.24935 -0.24292 118 4ZZ 0.22696 0.05420 0.09397 -0.26822 -0.27086 119 4XY -0.23928 0.85495 0.61962 -0.11834 -0.11927 120 4XZ -0.00013 0.00097 0.00067 -0.00004 -0.00003 121 4YZ -0.00112 0.00063 -0.00020 -0.00006 -0.00009 122 16 O 1S -0.00703 0.00602 0.00789 -0.04352 0.03353 123 2S -0.40036 -0.02308 -0.03630 0.06532 0.10963 124 2PX 0.04321 0.02205 0.02860 0.01892 0.01999 125 2PY 0.27860 0.00885 0.16287 0.02237 0.05730 126 2PZ 0.00019 0.00005 0.00025 0.00004 0.00011 127 3S 1.79566 0.01039 0.28874 0.35390 -0.58392 128 3PX 0.16576 0.32441 0.33625 -0.18657 -0.22956 129 3PY 1.05733 0.01108 0.22079 0.09837 -0.12139 130 3PZ 0.00115 0.00034 0.00012 -0.00007 -0.00046 131 4XX -0.32502 0.12913 0.04402 -0.18666 0.08574 132 4YY 0.96833 -0.05181 0.24906 -0.12296 0.08950 133 4ZZ -0.27629 0.00006 -0.04582 -0.10830 0.14984 134 4XY 0.22006 0.54918 0.52805 -0.04906 -0.06514 135 4XZ 0.00023 0.00050 0.00043 -0.00016 -0.00017 136 4YZ 0.00133 0.00055 0.00052 -0.00003 -0.00014 131 132 133 134 135 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 4.00230 4.06792 4.19720 4.36645 4.44752 1 1 N 1S 0.05596 -0.00225 0.10036 -0.04581 0.06547 2 2S -0.18205 0.16329 0.05055 0.00304 -0.06842 3 2PX -0.04817 0.05608 -0.09016 0.11887 -0.10008 4 2PY 0.05783 -0.05329 0.03520 -0.04825 0.05872 5 2PZ -0.00014 0.00011 -0.00018 0.00007 -0.00011 6 3S -0.28112 -0.62079 -1.84012 0.75832 -1.02705 7 3PX -0.34942 0.52409 0.66147 -0.42704 0.40118 8 3PY -0.26324 0.03454 0.04583 -0.53315 0.36997 9 3PZ 0.00008 0.00038 0.00069 0.00030 -0.00014 10 4XX 0.31556 -0.19157 0.29096 -0.22385 0.30331 11 4YY 0.25537 -0.11033 0.25914 -0.17024 0.27846 12 4ZZ 0.12973 0.04307 0.34596 -0.15594 0.17962 13 4XY -0.08331 0.11328 -0.04000 0.13620 -0.11587 14 4XZ 0.00026 -0.00036 -0.00006 -0.00019 0.00028 15 4YZ -0.00023 0.00027 0.00002 0.00008 -0.00019 16 2 H 1S -0.11600 0.10061 0.11202 -0.13306 0.08265 17 2S 0.00477 0.00531 0.18564 -0.26198 0.21908 18 3 H 1S 0.01671 0.00159 -0.04324 0.09512 -0.09003 19 2S 0.16470 -0.12342 -0.02961 0.05768 -0.00182 20 4 C 1S -0.13702 0.17069 -0.11957 0.25252 -0.27060 21 2S 1.24273 -1.40984 0.42843 -0.97095 1.24358 22 2PX -0.08440 0.05722 -0.10617 0.05774 -0.04019 23 2PY -0.02065 0.00794 -0.05071 0.14849 -0.13355 24 2PZ -0.00005 0.00008 0.00000 -0.00003 0.00012 25 3S 1.10452 -1.21221 -0.03664 0.50030 0.30232 26 3PX 0.59050 0.06510 0.31397 0.73444 -0.64925 27 3PY 1.47300 -1.93765 -2.02372 2.15997 -2.07876 28 3PZ -0.00098 0.00223 0.00227 -0.00118 0.00152 29 4XX -0.69048 0.79875 -0.27029 0.81160 -1.10635 30 4YY -0.84046 0.95457 -0.46474 1.03207 -1.20599 31 4ZZ -0.60086 0.73326 -0.36033 0.78090 -0.84377 32 4XY 0.06085 -0.07987 0.14109 -0.10604 -0.05027 33 4XZ -0.00011 0.00010 0.00005 0.00030 -0.00039 34 4YZ 0.00033 -0.00038 0.00006 -0.00050 0.00029 35 5 O 1S 0.31687 -0.31849 -0.21188 0.28268 -0.20492 36 2S 0.33016 -0.41795 -0.28719 0.47095 -0.40695 37 2PX -0.03871 0.04814 -0.00937 -0.00460 -0.00878 38 2PY -0.24331 0.25894 0.03199 -0.00876 -0.04383 39 2PZ 0.00014 -0.00011 0.00004 0.00015 0.00008 40 3S -4.03093 4.38798 3.29951 -4.52759 3.60865 41 3PX 0.05861 -0.19286 -0.21031 0.15606 -0.07984 42 3PY 0.80458 -0.91344 -0.79259 1.27825 -1.12951 43 3PZ -0.00053 0.00037 0.00031 -0.00128 0.00070 44 4XX 1.08980 -1.09347 -0.73240 0.97176 -0.71230 45 4YY 1.00677 -0.99798 -0.51885 0.54721 -0.26252 46 4ZZ 1.07062 -1.07382 -0.70090 1.01654 -0.76892 47 4XY 0.01244 0.02440 0.09313 -0.09239 0.05089 48 4XZ 0.00000 -0.00002 -0.00002 0.00021 0.00006 49 4YZ 0.00006 -0.00001 -0.00014 0.00039 -0.00041 50 6 C 1S -0.11097 0.08478 -0.28798 0.17813 0.20105 51 2S 0.51902 -0.43731 1.57325 -0.91068 -1.00330 52 2PX 0.03479 -0.01188 -0.00933 -0.09790 0.08716 53 2PY -0.02656 -0.02665 0.02290 -0.01231 0.03394 54 2PZ 0.00000 0.00004 0.00029 0.00004 0.00022 55 3S 1.07311 -0.73216 0.69665 -0.82246 -1.96849 56 3PX 0.38015 -0.41496 -0.48516 0.93475 -0.72895 57 3PY -0.04378 0.25962 0.04542 -0.28434 0.08096 58 3PZ 0.00080 -0.00270 -0.00393 0.00048 -0.00286 59 4XX -0.24752 0.18393 -1.07204 0.72276 0.81649 60 4YY -0.43892 0.34754 -0.96370 0.61636 0.75197 61 4ZZ -0.44543 0.33110 -1.12640 0.66311 0.72505 62 4XY 0.07514 0.02287 -0.04170 -0.12683 0.15034 63 4XZ 0.00047 -0.00012 -0.00029 -0.00005 0.00028 64 4YZ -0.00016 0.00032 0.00050 -0.00010 -0.00003 65 7 H 1S 0.04805 -0.03382 0.08994 -0.00793 0.00382 66 2S -0.14760 0.19232 -0.29919 0.21950 0.24251 67 8 H 1S 0.04777 -0.03243 0.09084 -0.00830 0.00458 68 2S -0.14813 0.19339 -0.29671 0.21868 0.24436 69 9 C 1S 0.11097 0.08478 -0.28798 -0.17813 0.20105 70 2S -0.51903 -0.43732 1.57324 0.91067 -1.00331 71 2PX 0.03480 0.01188 0.00933 -0.09790 -0.08716 72 2PY -0.02656 0.02665 -0.02290 -0.01231 -0.03394 73 2PZ 0.00002 -0.00005 -0.00025 0.00008 -0.00024 74 3S -1.07312 -0.73213 0.69665 0.82246 -1.96850 75 3PX 0.38015 0.41496 0.48516 0.93475 0.72895 76 3PY -0.04379 -0.25962 -0.04542 -0.28435 -0.08096 77 3PZ -0.00002 0.00202 0.00314 -0.00080 0.00241 78 4XX 0.24752 0.18393 -1.07204 -0.72276 0.81650 79 4YY 0.43893 0.34754 -0.96370 -0.61635 0.75198 80 4ZZ 0.44543 0.33109 -1.12640 -0.66311 0.72506 81 4XY -0.07514 0.02287 -0.04170 0.12683 0.15034 82 4XZ -0.00044 0.00003 -0.00014 0.00010 0.00047 83 4YZ -0.00003 0.00027 0.00052 0.00005 0.00003 84 10 H 1S -0.04776 -0.03379 0.08999 0.00822 0.00384 85 2S 0.14750 0.19258 -0.29887 -0.21936 0.24267 86 11 H 1S -0.04806 -0.03247 0.09079 0.00801 0.00455 87 2S 0.14823 0.19312 -0.29703 -0.21881 0.24419 88 12 N 1S -0.05596 -0.00225 0.10036 0.04581 0.06547 89 2S 0.18205 0.16329 0.05055 -0.00304 -0.06842 90 2PX -0.04817 -0.05608 0.09016 0.11887 0.10008 91 2PY 0.05783 0.05329 -0.03520 -0.04825 -0.05872 92 2PZ -0.00003 0.00001 0.00011 -0.00001 0.00002 93 3S 0.28111 -0.62077 -1.84011 -0.75832 -1.02704 94 3PX -0.34943 -0.52407 -0.66146 -0.42705 -0.40118 95 3PY -0.26324 -0.03453 -0.04583 -0.53315 -0.36997 96 3PZ -0.00042 -0.00043 -0.00061 -0.00056 -0.00038 97 4XX -0.31557 -0.19156 0.29096 0.22385 0.30331 98 4YY -0.25537 -0.11033 0.25914 0.17024 0.27846 99 4ZZ -0.12973 0.04307 0.34596 0.15594 0.17962 100 4XY 0.08331 0.11327 -0.04000 -0.13620 -0.11587 101 4XZ -0.00012 -0.00017 -0.00009 -0.00002 0.00007 102 4YZ 0.00005 -0.00002 -0.00009 0.00002 -0.00001 103 13 H 1S 0.11600 0.10060 0.11202 0.13306 0.08265 104 2S -0.00477 0.00531 0.18564 0.26199 0.21908 105 14 H 1S -0.01671 0.00159 -0.04324 -0.09512 -0.09003 106 2S -0.16470 -0.12342 -0.02961 -0.05768 -0.00182 107 15 C 1S 0.13702 0.17069 -0.11957 -0.25253 -0.27060 108 2S -1.24275 -1.40982 0.42843 0.97096 1.24358 109 2PX -0.08440 -0.05722 0.10617 0.05774 0.04019 110 2PY -0.02065 -0.00794 0.05071 0.14849 0.13355 111 2PZ -0.00011 -0.00008 0.00008 0.00019 0.00015 112 3S -1.10456 -1.21219 -0.03663 -0.50032 0.30233 113 3PX 0.59050 -0.06511 -0.31397 0.73444 0.64926 114 3PY 1.47303 1.93760 2.02370 2.15999 2.07873 115 3PZ 0.00167 0.00091 0.00094 0.00244 0.00155 116 4XX 0.69049 0.79873 -0.27029 -0.81161 -1.10635 117 4YY 0.84047 0.95455 -0.46474 -1.03207 -1.20599 118 4ZZ 0.60087 0.73325 -0.36034 -0.78090 -0.84378 119 4XY -0.06085 -0.07987 0.14109 0.10604 -0.05027 120 4XZ 0.00000 -0.00003 0.00020 -0.00009 -0.00037 121 4YZ 0.00012 0.00003 -0.00016 -0.00007 -0.00039 122 16 O 1S -0.31687 -0.31849 -0.21188 -0.28269 -0.20491 123 2S -0.33017 -0.41794 -0.28718 -0.47096 -0.40695 124 2PX -0.03871 -0.04813 0.00937 -0.00460 0.00878 125 2PY -0.24331 -0.25893 -0.03198 -0.00876 0.04384 126 2PZ -0.00021 -0.00035 -0.00011 0.00010 -0.00004 127 3S 4.03104 4.38787 3.29947 4.52765 3.60860 128 3PX 0.05861 0.19285 0.21031 0.15606 0.07984 129 3PY 0.80461 0.91342 0.79258 1.27827 1.12950 130 3PZ 0.00063 0.00119 0.00103 0.00087 0.00127 131 4XX -1.08983 -1.09345 -0.73239 -0.97178 -0.71229 132 4YY -1.00680 -0.99795 -0.51885 -0.54722 -0.26251 133 4ZZ -1.07065 -1.07380 -0.70089 -1.01656 -0.76891 134 4XY -0.01244 0.02440 0.09313 0.09239 0.05089 135 4XZ -0.00005 0.00004 0.00013 -0.00001 0.00012 136 4YZ 0.00002 0.00013 0.00023 0.00047 0.00059 136 (A)--V EIGENVALUES -- 4.58230 1 1 N 1S -0.02184 2 2S 0.11092 3 2PX 0.05971 4 2PY -0.03705 5 2PZ 0.00011 6 3S 0.06427 7 3PX -0.05858 8 3PY -0.36035 9 3PZ 0.00041 10 4XX -0.18278 11 4YY -0.17287 12 4ZZ -0.02583 13 4XY 0.09187 14 4XZ -0.00034 15 4YZ 0.00029 16 2 H 1S -0.02567 17 2S -0.13951 18 3 H 1S 0.07794 19 2S -0.02692 20 4 C 1S 0.20112 21 2S -1.00340 22 2PX 0.00536 23 2PY 0.04704 24 2PZ -0.00001 25 3S -1.08932 26 3PX 1.07280 27 3PY 0.66569 28 3PZ 0.00016 29 4XX 0.91393 30 4YY 0.91515 31 4ZZ 0.65178 32 4XY 0.07029 33 4XZ 0.00020 34 4YZ -0.00001 35 5 O 1S 0.04762 36 2S 0.10169 37 2PX 0.02748 38 2PY 0.08383 39 2PZ -0.00016 40 3S -0.91750 41 3PX -0.14604 42 3PY 0.38272 43 3PZ -0.00021 44 4XX 0.17032 45 4YY -0.07296 46 4ZZ 0.21656 47 4XY 0.03514 48 4XZ -0.00019 49 4YZ 0.00033 50 6 C 1S -0.31253 51 2S 1.50692 52 2PX -0.02542 53 2PY -0.10672 54 2PZ -0.00031 55 3S 3.47511 56 3PX 0.25314 57 3PY 0.45703 58 3PZ 0.00129 59 4XX -1.33016 60 4YY -1.22193 61 4ZZ -1.06946 62 4XY 0.05674 63 4XZ 0.00031 64 4YZ -0.00054 65 7 H 1S -0.03692 66 2S -0.31481 67 8 H 1S -0.03689 68 2S -0.31477 69 9 C 1S 0.31253 70 2S -1.50691 71 2PX -0.02542 72 2PY -0.10672 73 2PZ -0.00034 74 3S -3.47509 75 3PX 0.25314 76 3PY 0.45703 77 3PZ 0.00141 78 4XX 1.33015 79 4YY 1.22192 80 4ZZ 1.06945 81 4XY -0.05674 82 4XZ -0.00028 83 4YZ 0.00055 84 10 H 1S 0.03691 85 2S 0.31484 86 11 H 1S 0.03691 87 2S 0.31473 88 12 N 1S 0.02184 89 2S -0.11092 90 2PX 0.05971 91 2PY -0.03705 92 2PZ 0.00003 93 3S -0.06425 94 3PX -0.05858 95 3PY -0.36035 96 3PZ -0.00014 97 4XX 0.18278 98 4YY 0.17287 99 4ZZ 0.02583 100 4XY -0.09187 101 4XZ 0.00015 102 4YZ 0.00000 103 13 H 1S 0.02567 104 2S 0.13951 105 14 H 1S -0.07794 106 2S 0.02692 107 15 C 1S -0.20112 108 2S 1.00340 109 2PX 0.00536 110 2PY 0.04704 111 2PZ 0.00009 112 3S 1.08933 113 3PX 1.07281 114 3PY 0.66566 115 3PZ 0.00101 116 4XX -0.91393 117 4YY -0.91515 118 4ZZ -0.65178 119 4XY -0.07029 120 4XZ -0.00026 121 4YZ -0.00040 122 16 O 1S -0.04762 123 2S -0.10169 124 2PX 0.02748 125 2PY 0.08383 126 2PZ 0.00001 127 3S 0.91745 128 3PX -0.14604 129 3PY 0.38270 130 3PZ 0.00041 131 4XX -0.17031 132 4YY 0.07297 133 4ZZ -0.21655 134 4XY -0.03515 135 4XZ 0.00007 136 4YZ 0.00026 DENSITY MATRIX. 1 2 3 4 5 1 1 N 1S 2.05769 2 2S -0.11257 0.38164 3 2PX 0.00207 0.00017 0.48571 4 2PY -0.00277 0.00482 0.00503 0.48585 5 2PZ 0.00000 0.00001 -0.00017 0.00023 0.67314 6 3S -0.20578 0.44890 -0.06872 0.05595 -0.00022 7 3PX 0.00600 -0.01043 0.26001 -0.00040 -0.00025 8 3PY -0.00445 0.00929 -0.01547 0.24540 0.00029 9 3PZ 0.00001 -0.00001 -0.00023 0.00037 0.55434 10 4XX -0.01961 0.00539 0.01594 0.01090 0.00001 11 4YY -0.02078 0.00787 -0.00350 -0.02094 0.00003 12 4ZZ -0.00871 -0.01737 0.00053 0.00059 -0.00001 13 4XY -0.00193 0.00441 0.01333 -0.00387 0.00001 14 4XZ -0.00001 0.00002 0.00000 0.00001 -0.00506 15 4YZ 0.00002 -0.00003 0.00002 0.00003 0.00137 16 2 H 1S -0.05364 0.11313 -0.03910 -0.28187 0.00030 17 2S 0.00052 -0.00362 -0.01833 -0.15681 0.00014 18 3 H 1S -0.05343 0.11472 0.26493 0.10348 0.00011 19 2S 0.00207 -0.00609 0.14687 0.03735 0.00009 20 4 C 1S 0.01376 -0.02766 0.05906 -0.04743 0.00010 21 2S -0.02613 0.05102 -0.12642 0.10380 -0.00023 22 2PX -0.05527 0.11618 -0.18838 0.16408 -0.00052 23 2PY 0.04059 -0.08313 0.16177 -0.11295 0.00043 24 2PZ -0.00009 0.00020 -0.00050 0.00047 0.17912 25 3S 0.01344 -0.03292 -0.02440 0.04446 -0.00018 26 3PX 0.01578 -0.03341 0.01783 -0.01039 0.00015 27 3PY -0.01049 0.02243 0.01582 -0.00161 -0.00009 28 3PZ 0.00002 -0.00004 -0.00005 0.00005 0.06084 29 4XX -0.00228 0.00535 0.01007 0.01329 -0.00005 30 4YY -0.00049 0.00154 -0.00663 -0.01495 -0.00006 31 4ZZ 0.00267 -0.00545 0.00849 -0.00589 0.00011 32 4XY 0.01030 -0.02179 0.02195 -0.01524 0.00009 33 4XZ -0.00001 0.00003 -0.00004 0.00006 0.02276 34 4YZ 0.00001 -0.00003 0.00006 -0.00004 -0.03055 35 5 O 1S -0.00249 0.00428 -0.00016 0.01095 -0.00001 36 2S 0.00563 -0.00931 0.00406 -0.02614 0.00000 37 2PX 0.03376 -0.07177 0.04607 -0.06826 0.00029 38 2PY -0.01763 0.03897 -0.03391 0.05392 -0.00020 39 2PZ 0.00005 -0.00010 0.00023 -0.00033 -0.17249 40 3S 0.00363 -0.00369 -0.02714 -0.03569 0.00014 41 3PX 0.02407 -0.05136 0.03957 -0.06099 0.00021 42 3PY -0.00927 0.02071 -0.00959 0.03983 -0.00018 43 3PZ 0.00003 -0.00006 0.00018 -0.00028 -0.14788 44 4XX -0.00019 0.00032 0.00303 0.00108 -0.00001 45 4YY -0.00001 -0.00054 -0.00056 0.00110 -0.00001 46 4ZZ -0.00015 0.00026 0.00098 0.00033 -0.00001 47 4XY 0.00013 -0.00003 0.00314 0.00038 0.00001 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00237 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00264 50 6 C 1S -0.00596 0.01187 -0.01907 0.00426 -0.00003 51 2S 0.01134 -0.02351 0.03759 -0.00897 -0.00001 52 2PX 0.02390 -0.05342 0.07055 -0.03102 0.00012 53 2PY 0.00283 -0.00486 0.01366 -0.02245 0.00007 54 2PZ 0.00004 -0.00012 0.00017 -0.00002 -0.04622 55 3S 0.02935 -0.06147 0.11254 -0.02928 0.00054 56 3PX 0.01164 -0.02613 0.05053 -0.03062 -0.00013 57 3PY 0.00960 -0.01960 0.02959 -0.01769 0.00079 58 3PZ 0.00004 -0.00010 0.00016 0.00000 -0.03621 59 4XX -0.00132 0.00228 -0.00555 0.00224 -0.00003 60 4YY -0.00010 0.00024 0.00087 -0.00094 -0.00002 61 4ZZ -0.00008 0.00011 0.00092 0.00097 0.00003 62 4XY 0.00094 -0.00206 0.00367 -0.00055 0.00001 63 4XZ 0.00000 0.00000 -0.00001 0.00001 0.00674 64 4YZ 0.00000 0.00001 -0.00002 0.00000 0.00358 65 7 H 1S 0.00210 -0.00452 0.00864 0.00591 0.03171 66 2S -0.00144 0.00275 -0.00025 0.00482 0.00719 67 8 H 1S 0.00215 -0.00467 0.00886 0.00589 -0.03152 68 2S -0.00141 0.00264 -0.00005 0.00479 -0.00660 69 9 C 1S 0.00138 -0.00352 0.00640 0.00016 0.00006 70 2S -0.00344 0.00772 -0.01467 0.00292 -0.00003 71 2PX -0.00778 0.01797 -0.02561 0.00554 -0.00017 72 2PY 0.00704 -0.01701 0.02219 -0.00363 0.00013 73 2PZ 0.00001 -0.00001 0.00005 0.00000 0.00909 74 3S -0.00700 0.01432 -0.03361 -0.01725 -0.00081 75 3PX -0.00676 0.01585 -0.01937 0.00614 -0.00055 76 3PY 0.00571 -0.01285 0.02148 0.00157 0.00019 77 3PZ 0.00001 -0.00001 0.00007 0.00004 -0.00377 78 4XX 0.00049 -0.00104 0.00253 -0.00106 0.00000 79 4YY -0.00049 0.00110 -0.00196 0.00128 -0.00001 80 4ZZ 0.00005 -0.00019 -0.00028 0.00057 0.00003 81 4XY 0.00004 -0.00016 0.00026 0.00026 0.00002 82 4XZ 0.00000 -0.00001 0.00001 0.00000 -0.00166 83 4YZ 0.00000 0.00001 -0.00001 0.00000 0.00200 84 10 H 1S 0.00036 -0.00126 -0.00120 0.00136 0.00857 85 2S -0.00181 0.00343 -0.00602 0.00979 0.00482 86 11 H 1S 0.00037 -0.00132 -0.00115 0.00137 -0.00850 87 2S -0.00183 0.00343 -0.00604 0.00995 -0.00459 88 12 N 1S 0.00060 -0.00100 0.00188 -0.00062 0.00001 89 2S -0.00100 0.00168 -0.00370 0.00072 -0.00001 90 2PX -0.00188 0.00370 -0.00549 0.00230 -0.00002 91 2PY 0.00062 -0.00072 0.00230 -0.00075 0.00001 92 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00318 93 3S -0.00566 0.01095 -0.01705 0.00835 -0.00004 94 3PX -0.00252 0.00485 -0.00697 0.00333 -0.00006 95 3PY 0.00088 -0.00163 0.00253 -0.00182 0.00004 96 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00338 97 4XX 0.00031 -0.00071 0.00107 -0.00049 0.00000 98 4YY -0.00002 0.00012 -0.00028 0.00003 0.00000 99 4ZZ 0.00012 -0.00021 0.00021 -0.00018 0.00000 100 4XY 0.00007 -0.00015 0.00012 -0.00005 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00017 102 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 103 13 H 1S -0.00031 0.00096 -0.00122 0.00064 0.00000 104 2S 0.00007 0.00022 0.00017 0.00017 -0.00004 105 14 H 1S 0.00104 -0.00245 0.00343 -0.00155 0.00001 106 2S 0.00132 -0.00308 0.00615 -0.00143 0.00000 107 15 C 1S -0.00089 0.00122 -0.00308 0.00123 -0.00001 108 2S 0.00174 -0.00307 0.00624 -0.00294 0.00002 109 2PX 0.00314 -0.00658 0.01125 -0.00573 0.00003 110 2PY 0.00067 -0.00349 0.00505 -0.00193 0.00001 111 2PZ 0.00000 0.00000 0.00000 0.00001 0.00438 112 3S 0.00323 -0.00562 0.01781 0.00239 0.00001 113 3PX -0.00005 0.00019 0.00612 0.00424 -0.00005 114 3PY 0.00430 -0.00851 0.01388 -0.00872 -0.00009 115 3PZ 0.00000 0.00000 0.00000 0.00001 0.00630 116 4XX -0.00038 0.00080 -0.00146 0.00050 -0.00001 117 4YY 0.00011 -0.00025 0.00047 0.00015 0.00001 118 4ZZ -0.00004 0.00002 -0.00012 0.00001 0.00000 119 4XY 0.00035 -0.00072 0.00124 -0.00023 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00040 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 122 16 O 1S -0.00018 0.00089 -0.00085 0.00078 0.00000 123 2S 0.00008 -0.00083 0.00075 -0.00042 0.00002 124 2PX 0.00107 -0.00216 0.00263 -0.00322 0.00001 125 2PY 0.00097 0.00058 0.00118 0.00060 0.00001 126 2PZ -0.00001 0.00001 -0.00003 0.00001 0.00145 127 3S 0.00320 -0.00806 0.01001 -0.01010 -0.00010 128 3PX 0.00110 -0.00238 0.00212 -0.00395 0.00000 129 3PY 0.00132 -0.00133 0.00284 -0.00222 -0.00002 130 3PZ 0.00000 0.00000 -0.00002 0.00000 -0.00180 131 4XX -0.00023 0.00046 -0.00065 0.00063 0.00001 132 4YY -0.00005 0.00028 -0.00028 0.00023 0.00001 133 4ZZ -0.00015 0.00029 -0.00043 0.00050 0.00001 134 4XY 0.00018 -0.00035 0.00047 -0.00050 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00016 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 6 7 8 9 10 6 3S 0.61930 7 3PX -0.05972 0.14308 8 3PY 0.05241 -0.01064 0.12902 9 3PZ -0.00019 -0.00026 0.00034 0.46073 10 4XX 0.00248 0.00885 0.00409 0.00001 0.00147 11 4YY 0.00628 -0.00148 -0.01007 0.00001 -0.00049 12 4ZZ -0.01917 0.00062 0.00009 -0.00001 -0.00013 13 4XY 0.00459 0.00642 -0.00239 0.00000 0.00038 14 4XZ 0.00002 0.00000 0.00000 -0.00358 0.00000 15 4YZ -0.00003 0.00001 0.00001 0.00040 0.00000 16 2 H 1S 0.10456 -0.02138 -0.13865 0.00014 -0.00617 17 2S -0.03318 -0.00601 -0.07875 0.00006 -0.00466 18 3 H 1S 0.10416 0.13823 0.04265 0.00007 0.01352 19 2S -0.05121 0.07999 0.00551 0.00007 0.00770 20 4 C 1S -0.00552 0.01592 -0.02867 0.00004 -0.00357 21 2S 0.01319 -0.04009 0.05435 -0.00009 0.00531 22 2PX 0.18661 -0.11249 0.10094 -0.00033 -0.00928 23 2PY -0.10192 0.09958 -0.03782 0.00022 -0.00612 24 2PZ 0.00022 -0.00027 0.00026 0.11612 0.00001 25 3S -0.07497 0.00845 0.01930 -0.00012 0.00477 26 3PX -0.08477 0.00935 -0.01603 0.00015 -0.00075 27 3PY 0.03754 0.00239 0.00046 -0.00009 -0.00127 28 3PZ -0.00014 0.00001 0.00001 0.03278 0.00001 29 4XX 0.00403 0.00447 0.00465 -0.00003 0.00095 30 4YY 0.00528 -0.00401 -0.00556 -0.00006 -0.00087 31 4ZZ -0.00500 0.00322 -0.00368 0.00009 -0.00011 32 4XY -0.04556 0.01424 -0.01148 0.00007 0.00060 33 4XZ 0.00004 -0.00002 0.00004 0.01840 0.00000 34 4YZ -0.00006 0.00005 -0.00004 -0.02776 0.00000 35 5 O 1S 0.00727 0.00374 0.00613 0.00000 0.00005 36 2S -0.01916 -0.00210 -0.01065 -0.00002 -0.00010 37 2PX -0.29706 0.03718 -0.08103 0.00030 0.00250 38 2PY 0.10110 -0.05198 0.00984 -0.00017 0.00484 39 2PZ -0.00045 0.00035 -0.00031 -0.19004 0.00001 40 3S 0.00115 -0.02889 -0.02019 0.00010 0.00065 41 3PX -0.21145 0.03167 -0.06305 0.00021 0.00201 42 3PY 0.05579 -0.02359 0.01113 -0.00016 0.00296 43 3PZ -0.00031 0.00026 -0.00025 -0.15328 0.00001 44 4XX 0.00251 0.00117 0.00056 -0.00001 0.00007 45 4YY -0.00439 0.00224 0.00172 0.00000 -0.00024 46 4ZZ 0.00093 0.00012 -0.00004 -0.00001 -0.00001 47 4XY 0.00682 0.00173 0.00170 0.00000 0.00016 48 4XZ 0.00000 0.00000 0.00000 0.00237 0.00000 49 4YZ 0.00002 -0.00001 0.00001 0.00514 0.00000 50 6 C 1S 0.03648 -0.01495 0.00686 -0.00004 -0.00221 51 2S -0.06115 0.02729 -0.01004 0.00000 0.00404 52 2PX -0.16364 0.05478 -0.04065 0.00013 0.01267 53 2PY -0.03109 0.01481 -0.02702 0.00007 0.00231 54 2PZ -0.00012 -0.00001 0.00001 -0.04009 0.00002 55 3S -0.18164 0.06931 -0.04083 0.00048 0.00763 56 3PX -0.09953 0.03184 -0.03480 -0.00010 0.00649 57 3PY -0.06002 0.02149 -0.02157 0.00070 0.00186 58 3PZ -0.00024 0.00004 -0.00003 -0.03141 0.00002 59 4XX 0.00050 -0.00223 0.00020 -0.00002 0.00030 60 4YY 0.00260 0.00017 0.00042 -0.00002 -0.00027 61 4ZZ 0.00158 -0.00001 0.00126 0.00002 -0.00016 62 4XY -0.00520 0.00299 -0.00057 0.00001 0.00049 63 4XZ 0.00000 -0.00001 0.00001 0.00487 0.00000 64 4YZ 0.00000 0.00000 -0.00001 0.00245 0.00000 65 7 H 1S -0.00150 0.00344 0.00885 0.02546 -0.00025 66 2S 0.01700 -0.00271 0.00980 0.00265 -0.00131 67 8 H 1S -0.00157 0.00342 0.00893 -0.02531 -0.00023 68 2S 0.01706 -0.00275 0.00990 -0.00216 -0.00129 69 9 C 1S -0.00562 0.00393 0.00043 0.00004 0.00086 70 2S 0.01663 -0.01164 0.00117 -0.00002 -0.00182 71 2PX 0.04641 -0.01906 0.00664 -0.00015 -0.00434 72 2PY -0.04110 0.00905 -0.00346 0.00010 0.00253 73 2PZ -0.00013 0.00010 -0.00005 0.00814 0.00001 74 3S 0.01655 -0.02292 -0.01080 -0.00067 -0.00255 75 3PX 0.06175 -0.01528 0.01086 -0.00050 -0.00274 76 3PY -0.02223 0.01065 0.00128 0.00013 0.00127 77 3PZ 0.00000 0.00007 0.00001 -0.00108 0.00000 78 4XX -0.00273 0.00205 -0.00115 0.00000 0.00036 79 4YY 0.00285 -0.00133 0.00127 -0.00001 -0.00020 80 4ZZ -0.00052 -0.00045 0.00036 0.00002 -0.00001 81 4XY -0.00072 0.00038 0.00003 0.00001 0.00014 82 4XZ -0.00001 0.00000 0.00000 -0.00153 0.00000 83 4YZ 0.00001 0.00000 0.00000 0.00161 0.00000 84 10 H 1S -0.00319 -0.00356 0.00111 0.00718 -0.00022 85 2S 0.01324 -0.00662 0.00773 0.00158 -0.00016 86 11 H 1S -0.00317 -0.00363 0.00117 -0.00711 -0.00022 87 2S 0.01355 -0.00676 0.00791 -0.00137 -0.00015 88 12 N 1S -0.00566 0.00252 -0.00088 0.00001 0.00031 89 2S 0.01095 -0.00485 0.00163 -0.00002 -0.00071 90 2PX 0.01705 -0.00697 0.00253 -0.00003 -0.00107 91 2PY -0.00835 0.00333 -0.00182 0.00001 0.00049 92 2PZ -0.00001 -0.00005 0.00003 -0.00338 0.00000 93 3S 0.02812 -0.01452 0.00720 -0.00004 -0.00197 94 3PX 0.01452 -0.00708 0.00289 -0.00005 -0.00080 95 3PY -0.00720 0.00289 -0.00201 0.00004 0.00048 96 3PZ -0.00001 -0.00004 0.00002 -0.00355 0.00000 97 4XX -0.00197 0.00080 -0.00048 0.00000 0.00016 98 4YY 0.00034 -0.00017 0.00000 0.00000 -0.00005 99 4ZZ -0.00067 0.00029 -0.00010 0.00000 0.00000 100 4XY -0.00015 0.00006 0.00008 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 102 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 103 13 H 1S 0.00142 -0.00087 0.00005 0.00000 -0.00014 104 2S -0.00015 0.00011 -0.00018 -0.00004 0.00000 105 14 H 1S -0.00710 0.00292 -0.00119 0.00001 0.00056 106 2S -0.00731 0.00410 -0.00166 0.00000 0.00098 107 15 C 1S 0.00955 -0.00436 0.00354 -0.00001 -0.00067 108 2S -0.01815 0.00812 -0.00638 0.00003 0.00141 109 2PX -0.02808 0.01337 -0.00634 0.00003 0.00221 110 2PY 0.00808 -0.00224 0.00023 -0.00001 0.00071 111 2PZ 0.00003 0.00000 -0.00001 0.00408 0.00000 112 3S -0.00042 0.01368 0.00038 -0.00001 0.00208 113 3PX 0.00366 0.00415 0.00247 -0.00006 0.00071 114 3PY -0.01064 0.00960 -0.00460 -0.00009 0.00088 115 3PZ 0.00005 0.00000 0.00000 0.00577 0.00000 116 4XX 0.00358 -0.00129 0.00068 -0.00001 -0.00019 117 4YY -0.00101 0.00027 0.00010 0.00000 0.00002 118 4ZZ 0.00014 -0.00018 0.00012 0.00000 -0.00001 119 4XY -0.00222 0.00084 -0.00066 0.00000 0.00026 120 4XZ 0.00000 0.00000 0.00000 0.00038 0.00000 121 4YZ -0.00001 0.00000 0.00000 0.00012 0.00000 122 16 O 1S -0.00099 0.00020 -0.00069 0.00001 0.00004 123 2S -0.00021 -0.00010 0.00100 0.00001 -0.00004 124 2PX -0.02126 0.00742 -0.00065 0.00001 -0.00045 125 2PY -0.01960 0.00722 -0.00498 0.00003 0.00043 126 2PZ 0.00009 -0.00001 -0.00002 0.00184 0.00000 127 3S -0.00567 0.00353 -0.00266 -0.00011 0.00023 128 3PX -0.01717 0.00503 -0.00146 0.00001 -0.00039 129 3PY -0.01384 0.00518 -0.00429 -0.00001 0.00034 130 3PZ 0.00005 0.00000 -0.00002 -0.00118 0.00000 131 4XX 0.00091 -0.00041 0.00046 0.00001 -0.00005 132 4YY -0.00117 0.00031 -0.00034 0.00001 0.00002 133 4ZZ 0.00054 -0.00033 0.00029 0.00001 -0.00001 134 4XY -0.00208 0.00077 -0.00038 0.00000 0.00004 135 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00007 0.00000 11 12 13 14 15 11 4YY 0.00164 12 4ZZ -0.00029 0.00090 13 4XY 0.00002 -0.00016 0.00059 14 4XZ 0.00000 0.00000 0.00000 0.00014 15 4YZ 0.00000 0.00000 0.00000 -0.00011 0.00013 16 2 H 1S 0.01589 -0.00557 0.00229 0.00000 -0.00003 17 2S 0.00859 -0.00029 0.00003 0.00000 -0.00001 18 3 H 1S -0.00421 -0.00468 0.00788 0.00001 0.00001 19 2S -0.00326 0.00023 0.00364 0.00000 0.00001 20 4 C 1S -0.00129 0.00166 0.00507 -0.00001 0.00001 21 2S 0.00054 -0.00336 -0.00939 0.00002 -0.00001 22 2PX 0.00370 -0.00483 -0.00538 0.00001 -0.00002 23 2PY 0.01031 0.00397 0.00042 -0.00002 0.00000 24 2PZ 0.00000 -0.00003 -0.00002 -0.00595 0.00568 25 3S -0.00223 0.00066 -0.00481 0.00001 0.00000 26 3PX 0.00189 0.00125 0.00016 0.00000 0.00000 27 3PY 0.00083 -0.00082 0.00147 0.00000 0.00000 28 3PZ 0.00001 -0.00001 -0.00001 -0.00288 0.00310 29 4XX -0.00091 -0.00021 0.00048 0.00000 0.00000 30 4YY 0.00099 -0.00003 -0.00008 0.00000 0.00000 31 4ZZ -0.00025 0.00028 0.00056 0.00000 0.00000 32 4XY 0.00054 0.00081 0.00014 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 -0.00016 0.00013 34 4YZ 0.00000 0.00000 0.00000 -0.00007 0.00041 35 5 O 1S -0.00156 -0.00047 0.00037 0.00000 0.00000 36 2S 0.00327 0.00115 -0.00065 0.00000 0.00000 37 2PX 0.00827 0.00139 -0.00122 0.00001 -0.00002 38 2PY -0.01267 -0.00063 0.00680 0.00000 0.00003 39 2PZ 0.00003 -0.00001 -0.00002 -0.00496 0.00804 40 3S 0.00053 0.00124 0.00098 0.00000 0.00000 41 3PX 0.00623 0.00098 -0.00085 0.00001 -0.00001 42 3PY -0.00715 -0.00025 0.00370 0.00000 0.00002 43 3PZ 0.00002 -0.00001 -0.00001 -0.00293 0.00522 44 4XX -0.00026 0.00000 0.00020 0.00000 0.00000 45 4YY 0.00075 -0.00006 -0.00061 0.00000 0.00000 46 4ZZ -0.00011 -0.00001 0.00013 0.00000 0.00000 47 4XY -0.00040 0.00006 0.00011 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00004 -0.00007 49 4YZ 0.00000 0.00000 0.00000 0.00038 -0.00051 50 6 C 1S 0.00068 -0.00086 -0.00035 0.00000 0.00000 51 2S -0.00131 0.00096 0.00069 0.00000 0.00000 52 2PX -0.00451 0.00098 0.00013 0.00002 0.00001 53 2PY -0.00061 0.00022 -0.00104 0.00000 0.00000 54 2PZ -0.00002 -0.00001 0.00000 -0.00237 -0.00059 55 3S -0.00074 0.00216 0.00232 0.00000 0.00000 56 3PX -0.00146 0.00049 0.00126 0.00001 0.00000 57 3PY 0.00036 0.00066 -0.00040 0.00000 0.00000 58 3PZ -0.00001 -0.00001 0.00000 -0.00116 -0.00021 59 4XX -0.00015 -0.00013 -0.00026 0.00000 0.00000 60 4YY 0.00018 0.00001 0.00003 0.00000 0.00000 61 4ZZ 0.00006 0.00001 0.00011 0.00000 0.00000 62 4XY -0.00015 0.00005 -0.00004 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 -0.00016 0.00013 64 4YZ 0.00000 0.00000 0.00000 0.00007 0.00014 65 7 H 1S 0.00018 0.00026 0.00069 0.00099 0.00060 66 2S 0.00057 -0.00008 0.00042 0.00066 0.00091 67 8 H 1S 0.00016 0.00025 0.00070 -0.00099 -0.00060 68 2S 0.00056 -0.00009 0.00042 -0.00066 -0.00091 69 9 C 1S -0.00052 -0.00008 0.00007 0.00000 0.00000 70 2S 0.00077 -0.00022 -0.00042 0.00000 0.00000 71 2PX 0.00178 -0.00025 -0.00029 -0.00001 -0.00001 72 2PY -0.00070 -0.00001 0.00052 0.00000 0.00000 73 2PZ 0.00000 0.00001 0.00000 0.00080 -0.00033 74 3S 0.00246 -0.00071 -0.00087 0.00000 -0.00001 75 3PX -0.00053 -0.00004 0.00051 -0.00001 0.00001 76 3PY -0.00065 0.00023 0.00043 0.00000 0.00001 77 3PZ -0.00001 0.00001 0.00000 0.00076 -0.00044 78 4XX -0.00017 0.00004 0.00001 0.00000 0.00000 79 4YY 0.00006 -0.00002 0.00001 0.00000 0.00000 80 4ZZ 0.00001 -0.00001 0.00000 0.00000 0.00000 81 4XY -0.00009 -0.00001 -0.00001 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00001 83 4YZ 0.00000 0.00000 0.00000 0.00009 0.00001 84 10 H 1S 0.00022 -0.00012 0.00002 0.00050 -0.00009 85 2S -0.00055 -0.00017 0.00024 0.00024 0.00039 86 11 H 1S 0.00021 -0.00013 0.00002 -0.00049 0.00009 87 2S -0.00057 -0.00018 0.00024 -0.00024 -0.00039 88 12 N 1S -0.00002 0.00012 0.00007 0.00000 0.00000 89 2S 0.00012 -0.00021 -0.00015 0.00000 0.00000 90 2PX 0.00028 -0.00021 -0.00012 0.00000 0.00000 91 2PY -0.00003 0.00018 0.00005 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 -0.00017 0.00003 93 3S 0.00034 -0.00067 -0.00015 0.00000 0.00000 94 3PX 0.00017 -0.00029 -0.00006 0.00000 0.00000 95 3PY 0.00000 0.00010 -0.00008 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 -0.00014 0.00003 97 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00004 0.00002 0.00000 0.00000 0.00000 99 4ZZ 0.00002 0.00001 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00010 0.00005 -0.00002 0.00000 0.00000 104 2S 0.00008 0.00014 0.00009 0.00000 0.00000 105 14 H 1S -0.00023 0.00000 0.00002 0.00000 0.00000 106 2S -0.00047 0.00005 0.00007 0.00000 0.00000 107 15 C 1S 0.00016 -0.00031 -0.00013 0.00000 0.00000 108 2S -0.00040 0.00034 0.00008 0.00000 0.00000 109 2PX -0.00091 0.00014 -0.00001 0.00000 0.00000 110 2PY -0.00080 -0.00053 -0.00035 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00010 0.00004 112 3S -0.00216 0.00066 0.00064 0.00000 0.00001 113 3PX -0.00121 0.00006 0.00051 0.00000 0.00001 114 3PY -0.00054 0.00038 0.00023 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00001 116 4XX 0.00003 -0.00003 -0.00005 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00003 0.00000 0.00000 118 4ZZ 0.00001 -0.00002 -0.00002 0.00000 0.00000 119 4XY -0.00009 0.00005 0.00002 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00001 121 4YZ 0.00000 0.00000 0.00000 0.00002 -0.00001 122 16 O 1S 0.00007 0.00020 0.00005 0.00000 0.00000 123 2S -0.00004 -0.00025 -0.00003 0.00000 0.00000 124 2PX 0.00034 -0.00018 0.00026 0.00000 0.00000 125 2PY 0.00048 0.00093 0.00049 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 -0.00010 0.00018 127 3S -0.00019 -0.00034 -0.00004 0.00000 0.00000 128 3PX 0.00044 -0.00015 0.00012 0.00000 0.00000 129 3PY 0.00030 0.00055 0.00029 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 -0.00008 0.00014 131 4XX 0.00001 -0.00002 -0.00001 0.00000 0.00000 132 4YY 0.00004 0.00006 0.00002 0.00000 0.00000 133 4ZZ 0.00000 -0.00002 -0.00002 0.00000 0.00000 134 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 16 17 18 19 20 16 2 H 1S 0.20375 17 2S 0.09601 0.06109 18 3 H 1S -0.04624 -0.04513 0.20121 19 2S -0.03542 -0.01698 0.08987 0.06326 20 4 C 1S 0.01238 0.00524 0.01213 0.00851 2.05186 21 2S -0.03143 -0.01489 -0.02753 -0.01740 -0.07246 22 2PX -0.02825 -0.01393 -0.05017 -0.06910 0.01020 23 2PY 0.04505 0.06148 0.01992 -0.00907 -0.00355 24 2PZ -0.00007 -0.00008 -0.00007 -0.00006 0.00001 25 3S -0.03537 -0.01135 -0.00872 0.00697 -0.11601 26 3PX 0.00165 0.01869 -0.00343 0.01995 0.03172 27 3PY 0.00842 0.00212 0.01203 -0.00166 0.03999 28 3PZ 0.00000 0.00001 -0.00001 0.00002 0.00000 29 4XX -0.00746 -0.00582 0.01058 0.00665 -0.01408 30 4YY 0.00998 0.00534 -0.00693 -0.00548 -0.01552 31 4ZZ 0.00063 0.00043 0.00189 0.00227 -0.00899 32 4XY 0.00197 0.00804 0.00293 0.01121 -0.00078 33 4XZ -0.00001 -0.00002 0.00001 -0.00001 -0.00001 34 4YZ -0.00001 0.00000 0.00001 0.00002 0.00001 35 5 O 1S -0.00460 -0.00088 0.00288 -0.00449 0.01236 36 2S 0.01231 0.00459 -0.00592 0.00811 -0.02251 37 2PX 0.03615 0.07354 -0.00544 0.08715 0.01268 38 2PY -0.04202 -0.07109 0.02257 0.03139 0.10297 39 2PZ 0.00007 0.00012 -0.00002 0.00004 -0.00008 40 3S 0.01357 -0.00924 -0.01642 0.01277 -0.00886 41 3PX 0.03165 0.05465 -0.00264 0.06149 0.00184 42 3PY -0.02952 -0.04228 0.01856 0.01941 0.05853 43 3PZ 0.00005 0.00008 -0.00002 0.00003 -0.00005 44 4XX -0.00112 -0.00125 0.00201 0.00040 0.00371 45 4YY 0.00103 0.00364 -0.00147 -0.00256 -0.00905 46 4ZZ -0.00029 -0.00035 0.00071 0.00034 0.00382 47 4XY -0.00158 -0.00274 0.00185 -0.00175 -0.00190 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00001 50 6 C 1S 0.00334 -0.00111 -0.00872 -0.01156 0.01256 51 2S -0.00623 0.00187 0.01646 0.02195 -0.02478 52 2PX -0.01345 -0.00121 0.03708 0.07305 -0.06758 53 2PY 0.00529 -0.00944 0.00455 0.01758 -0.03476 54 2PZ -0.00006 0.00003 0.00009 0.00018 -0.00007 55 3S -0.00733 0.01772 0.04599 0.07377 0.00726 56 3PX 0.00272 0.00703 0.02475 0.04890 -0.00258 57 3PY 0.00216 0.00334 0.00850 0.02238 -0.01279 58 3PZ -0.00005 0.00004 0.00008 0.00017 -0.00001 59 4XX -0.00068 -0.00153 -0.00121 0.00045 -0.00532 60 4YY 0.00087 0.00081 -0.00020 -0.00152 0.00044 61 4ZZ -0.00024 0.00056 0.00041 -0.00071 0.00240 62 4XY -0.00092 -0.00020 0.00188 0.00206 -0.00432 63 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 64 4YZ 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 65 7 H 1S -0.00305 0.00529 0.00345 -0.00302 0.00830 66 2S 0.00040 0.00462 -0.00080 -0.00910 0.01184 67 8 H 1S -0.00312 0.00538 0.00355 -0.00286 0.00831 68 2S 0.00037 0.00469 -0.00070 -0.00900 0.01183 69 9 C 1S -0.00251 -0.00087 0.00374 0.00352 -0.00306 70 2S 0.00333 0.00100 -0.00758 -0.00682 0.00611 71 2PX 0.00801 0.00161 -0.01525 -0.02186 0.01095 72 2PY -0.00373 0.01034 0.01082 0.01873 -0.00306 73 2PZ -0.00002 -0.00004 0.00003 -0.00001 -0.00001 74 3S 0.02038 0.01224 -0.01960 -0.01073 0.00947 75 3PX 0.00022 -0.01057 -0.00858 -0.02217 0.01193 76 3PY -0.00610 0.00308 0.00970 0.01018 -0.00177 77 3PZ -0.00005 -0.00006 0.00004 -0.00002 -0.00002 78 4XX -0.00045 -0.00096 0.00137 0.00160 -0.00237 79 4YY -0.00003 0.00014 -0.00079 -0.00142 0.00125 80 4ZZ -0.00018 0.00046 -0.00007 0.00020 0.00035 81 4XY -0.00045 -0.00039 0.00043 0.00053 -0.00066 82 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 83 4YZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 84 10 H 1S 0.00038 0.00467 -0.00078 0.00120 0.00313 85 2S -0.00430 -0.00160 -0.00010 -0.00277 0.00493 86 11 H 1S 0.00036 0.00473 -0.00076 0.00128 0.00313 87 2S -0.00440 -0.00164 -0.00006 -0.00275 0.00495 88 12 N 1S -0.00031 0.00007 0.00104 0.00132 -0.00089 89 2S 0.00096 0.00022 -0.00245 -0.00308 0.00122 90 2PX 0.00122 -0.00017 -0.00343 -0.00615 0.00308 91 2PY -0.00064 -0.00017 0.00155 0.00143 -0.00123 92 2PZ 0.00000 0.00005 0.00000 0.00002 0.00000 93 3S 0.00142 -0.00015 -0.00710 -0.00731 0.00955 94 3PX 0.00087 -0.00011 -0.00292 -0.00410 0.00436 95 3PY -0.00005 0.00018 0.00119 0.00166 -0.00354 96 3PZ 0.00000 0.00005 0.00000 0.00002 0.00000 97 4XX -0.00014 0.00000 0.00056 0.00098 -0.00067 98 4YY 0.00010 0.00008 -0.00023 -0.00047 0.00016 99 4ZZ 0.00005 0.00014 0.00000 0.00005 -0.00031 100 4XY -0.00002 0.00009 0.00002 0.00007 -0.00013 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00006 0.00003 -0.00060 -0.00167 0.00081 104 2S 0.00003 0.00034 0.00006 -0.00138 0.00175 105 14 H 1S -0.00060 0.00006 0.00196 0.00388 -0.00207 106 2S -0.00167 -0.00138 0.00388 0.00490 -0.00235 107 15 C 1S 0.00081 0.00175 -0.00207 -0.00235 0.00220 108 2S -0.00139 -0.00280 0.00413 0.00585 -0.00615 109 2PX -0.00303 -0.00382 0.00715 0.01265 -0.01045 110 2PY -0.00170 -0.00297 0.00302 0.00511 -0.00365 111 2PZ 0.00000 -0.00004 0.00001 -0.00001 0.00000 112 3S -0.01036 -0.01423 0.01156 0.00408 -0.00687 113 3PX -0.00572 -0.00728 0.00557 0.00345 0.00243 114 3PY -0.00062 -0.00169 0.00454 0.00362 -0.00621 115 3PZ 0.00000 -0.00003 0.00000 -0.00001 0.00000 116 4XX 0.00011 -0.00037 -0.00074 -0.00120 0.00056 117 4YY -0.00011 0.00031 0.00023 0.00036 -0.00011 118 4ZZ 0.00006 0.00017 -0.00006 0.00005 -0.00018 119 4XY -0.00041 -0.00029 0.00086 0.00098 -0.00025 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S -0.00019 -0.00031 -0.00011 -0.00110 0.00055 123 2S 0.00017 0.00040 0.00018 0.00209 -0.00121 124 2PX 0.00160 0.00502 -0.00038 0.00611 -0.00380 125 2PY 0.00016 0.00141 0.00084 -0.00187 0.00150 126 2PZ 0.00002 -0.00005 -0.00002 -0.00004 0.00002 127 3S 0.00228 0.00220 0.00180 0.00611 -0.00358 128 3PX 0.00236 0.00526 -0.00085 0.00465 -0.00290 129 3PY 0.00086 0.00160 0.00083 -0.00013 0.00053 130 3PZ 0.00001 -0.00003 -0.00001 -0.00002 0.00001 131 4XX -0.00012 -0.00007 -0.00017 -0.00030 0.00012 132 4YY 0.00002 0.00005 -0.00004 -0.00017 -0.00002 133 4ZZ -0.00013 -0.00006 -0.00007 -0.00010 -0.00020 134 4XY 0.00011 0.00025 0.00014 0.00063 -0.00054 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.36356 22 2PX -0.01750 0.40941 23 2PY 0.00777 0.02679 0.42279 24 2PZ -0.00003 0.00009 -0.00010 0.28505 25 3S 0.20815 -0.10645 0.00599 0.00000 0.17717 26 3PX -0.04721 0.05475 -0.00416 -0.00011 -0.04715 27 3PY -0.05754 0.04468 0.00447 0.00008 -0.04826 28 3PZ -0.00001 -0.00014 0.00012 0.14523 0.00007 29 4XX -0.00885 -0.00335 -0.02095 0.00001 -0.00312 30 4YY -0.00358 0.00605 0.01601 0.00000 -0.00653 31 4ZZ -0.02130 -0.00437 -0.00541 0.00000 -0.00933 32 4XY 0.00132 -0.01679 0.01156 -0.00003 0.00458 33 4XZ 0.00001 0.00001 -0.00002 0.00761 0.00001 34 4YZ -0.00002 -0.00004 0.00000 0.01019 0.00003 35 5 O 1S -0.01363 -0.00712 -0.04696 0.00003 0.01811 36 2S 0.02547 0.02095 0.10917 -0.00008 -0.05342 37 2PX -0.02267 0.08653 -0.07330 -0.00017 -0.03465 38 2PY -0.22968 -0.07539 -0.37925 0.00053 -0.14530 39 2PZ 0.00016 -0.00018 0.00053 0.30459 0.00043 40 3S -0.03916 -0.00804 -0.00247 0.00004 -0.10181 41 3PX -0.00255 0.03938 -0.03966 -0.00012 -0.01017 42 3PY -0.12015 -0.03798 -0.19309 0.00029 -0.07890 43 3PZ 0.00010 -0.00014 0.00029 0.18966 0.00030 44 4XX -0.00500 -0.00271 -0.00356 0.00000 -0.00109 45 4YY 0.02011 0.00748 0.02308 -0.00005 0.01256 46 4ZZ -0.00478 0.00045 -0.00378 0.00003 -0.00219 47 4XY 0.00401 -0.01226 0.00487 0.00000 0.00533 48 4XZ 0.00000 0.00001 -0.00001 -0.00250 -0.00001 49 4YZ -0.00002 0.00000 -0.00004 -0.02116 -0.00003 50 6 C 1S -0.02502 0.05495 0.02478 0.00004 0.00335 51 2S 0.04411 -0.10702 -0.04621 -0.00006 0.01291 52 2PX 0.14360 -0.25149 -0.12294 -0.00021 0.14899 53 2PY 0.07642 -0.13244 -0.05203 -0.00007 0.09266 54 2PZ 0.00018 -0.00034 -0.00011 0.04135 -0.00013 55 3S 0.00795 -0.12665 -0.08437 -0.00012 -0.01152 56 3PX 0.02359 -0.10589 -0.08977 -0.00014 0.02121 57 3PY 0.03511 -0.06360 -0.01751 -0.00014 0.04253 58 3PZ 0.00009 -0.00012 -0.00014 0.02132 -0.00008 59 4XX 0.01037 -0.00533 -0.00840 -0.00001 0.00888 60 4YY -0.00224 0.00409 0.00765 0.00001 -0.00259 61 4ZZ -0.00574 0.00726 0.00387 0.00000 -0.00626 62 4XY 0.00871 -0.01022 0.00067 -0.00001 0.00811 63 4XZ 0.00001 -0.00002 -0.00001 0.00703 0.00001 64 4YZ 0.00001 0.00000 0.00000 0.00194 0.00004 65 7 H 1S -0.02228 0.02778 0.01936 -0.00780 -0.03918 66 2S -0.02558 0.04381 0.03292 0.00743 -0.02925 67 8 H 1S -0.02226 0.02775 0.01945 0.00779 -0.03958 68 2S -0.02556 0.04373 0.03313 -0.00743 -0.02960 69 9 C 1S 0.00654 -0.01204 -0.00198 0.00000 0.00821 70 2S -0.01278 0.02746 0.00238 0.00000 -0.02485 71 2PX -0.02697 0.04112 0.01107 0.00005 -0.03690 72 2PY 0.00647 -0.01121 -0.00233 -0.00004 0.00303 73 2PZ 0.00000 -0.00005 -0.00001 -0.01581 0.00024 74 3S -0.01888 0.05662 -0.00386 -0.00014 -0.05872 75 3PX -0.02847 0.00429 0.00746 0.00018 -0.01152 76 3PY 0.00344 -0.01401 0.01037 0.00014 0.01223 77 3PZ 0.00001 -0.00007 0.00005 -0.02363 0.00018 78 4XX 0.00506 -0.01014 -0.00301 0.00001 0.00568 79 4YY -0.00268 0.00550 0.00151 0.00001 -0.00316 80 4ZZ -0.00079 0.00254 0.00043 -0.00001 -0.00132 81 4XY 0.00148 -0.00130 -0.00016 0.00000 0.00307 82 4XZ 0.00000 0.00000 0.00000 0.00142 0.00001 83 4YZ -0.00001 0.00001 0.00000 -0.00109 0.00002 84 10 H 1S -0.00696 0.01607 0.00390 -0.00790 -0.01344 85 2S -0.01157 0.01573 -0.00145 0.00864 -0.01369 86 11 H 1S -0.00693 0.01607 0.00391 0.00781 -0.01371 87 2S -0.01163 0.01574 -0.00153 -0.00870 -0.01404 88 12 N 1S 0.00174 -0.00314 -0.00067 0.00000 0.00323 89 2S -0.00307 0.00658 0.00349 0.00000 -0.00562 90 2PX -0.00624 0.01125 0.00505 0.00001 -0.01781 91 2PY 0.00294 -0.00573 -0.00193 0.00000 -0.00239 92 2PZ -0.00001 0.00001 0.00001 0.00438 -0.00011 93 3S -0.01815 0.02808 -0.00808 0.00001 -0.00042 94 3PX -0.00812 0.01337 -0.00224 0.00001 -0.01368 95 3PY 0.00638 -0.00634 0.00023 -0.00003 -0.00038 96 3PZ -0.00001 0.00002 -0.00001 0.00408 -0.00008 97 4XX 0.00141 -0.00221 -0.00071 0.00000 0.00208 98 4YY -0.00040 0.00091 0.00080 0.00000 -0.00216 99 4ZZ 0.00034 -0.00014 0.00053 0.00000 0.00066 100 4XY 0.00008 0.00001 0.00035 0.00000 0.00064 101 4XZ 0.00000 0.00000 0.00000 -0.00010 0.00000 102 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 103 13 H 1S -0.00139 0.00303 0.00170 0.00000 -0.01036 104 2S -0.00280 0.00382 0.00297 0.00003 -0.01423 105 14 H 1S 0.00413 -0.00715 -0.00302 -0.00001 0.01156 106 2S 0.00585 -0.01265 -0.00511 0.00001 0.00408 107 15 C 1S -0.00615 0.01045 0.00365 0.00000 -0.00687 108 2S 0.01504 -0.02221 -0.00930 -0.00001 0.01532 109 2PX 0.02221 -0.04028 -0.01570 -0.00001 0.05909 110 2PY 0.00930 -0.01570 -0.00579 0.00001 0.00494 111 2PZ 0.00002 -0.00003 -0.00001 -0.00211 -0.00007 112 3S 0.01533 -0.05909 -0.00493 0.00016 0.03226 113 3PX -0.00200 -0.02570 -0.01387 0.00013 0.03106 114 3PY 0.01077 -0.03409 0.00736 0.00003 0.02099 115 3PZ 0.00000 -0.00003 0.00000 -0.00162 -0.00004 116 4XX -0.00126 0.00259 0.00126 0.00000 -0.00266 117 4YY -0.00012 -0.00011 -0.00015 0.00000 0.00117 118 4ZZ 0.00010 0.00041 0.00002 0.00000 -0.00010 119 4XY 0.00116 -0.00198 -0.00116 0.00000 -0.00375 120 4XZ 0.00000 -0.00001 0.00000 -0.00057 0.00001 121 4YZ 0.00000 -0.00001 0.00000 -0.00023 0.00001 122 16 O 1S -0.00049 0.00237 0.00092 0.00000 -0.00831 123 2S 0.00105 -0.00295 -0.00306 0.00000 0.01617 124 2PX 0.00150 -0.01331 -0.00597 -0.00002 0.09749 125 2PY -0.00154 0.00455 0.00260 0.00000 -0.02226 126 2PZ -0.00002 0.00007 0.00003 0.00193 -0.00017 127 3S 0.00589 -0.02240 0.00164 -0.00001 0.03267 128 3PX 0.00153 -0.00706 -0.00253 -0.00004 0.06560 129 3PY 0.00002 -0.00082 0.00273 0.00000 -0.01223 130 3PZ -0.00001 0.00005 0.00003 0.00193 -0.00010 131 4XX -0.00043 0.00149 0.00005 0.00000 -0.00013 132 4YY 0.00006 0.00074 -0.00020 0.00000 -0.00182 133 4ZZ 0.00003 0.00083 -0.00025 0.00000 -0.00052 134 4XY 0.00083 -0.00162 -0.00054 0.00000 0.00544 135 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00008 -0.00001 26 27 28 29 30 26 3PX 0.07092 27 3PY 0.01559 0.02045 28 3PZ -0.00004 0.00002 0.07666 29 4XX 0.00366 0.00217 0.00000 0.00268 30 4YY -0.00214 -0.00048 0.00001 -0.00182 0.00258 31 4ZZ 0.00275 0.00289 -0.00001 0.00101 -0.00031 32 4XY 0.01358 -0.00222 0.00001 0.00014 -0.00046 33 4XZ -0.00001 0.00000 0.00341 0.00000 0.00000 34 4YZ 0.00000 0.00001 0.00786 0.00000 0.00000 35 5 O 1S -0.00428 0.00381 -0.00001 0.00626 -0.01322 36 2S 0.00559 -0.02713 0.00003 -0.01396 0.02476 37 2PX 0.21525 0.01536 0.00001 0.01347 -0.01187 38 2PY 0.00203 0.01581 0.00016 0.02126 -0.00486 39 2PZ -0.00010 0.00010 0.18108 0.00000 0.00006 40 3S 0.00483 -0.03033 0.00006 -0.01047 0.02780 41 3PX 0.14303 0.00675 0.00002 0.00861 -0.00813 42 3PY -0.00023 0.00773 0.00010 0.01099 -0.00180 43 3PZ -0.00006 0.00007 0.11563 0.00001 0.00004 44 4XX -0.00113 0.00127 0.00000 0.00050 -0.00054 45 4YY -0.00043 -0.00109 -0.00002 -0.00125 -0.00006 46 4ZZ 0.00085 0.00129 0.00001 0.00042 -0.00039 47 4XY -0.00994 -0.00195 0.00000 -0.00060 0.00035 48 4XZ 0.00001 0.00000 -0.00151 0.00000 0.00000 49 4YZ 0.00001 0.00000 -0.01192 0.00000 0.00000 50 6 C 1S -0.01658 0.00453 -0.00002 -0.00559 0.00196 51 2S 0.01250 -0.00969 0.00004 0.00923 -0.00475 52 2PX -0.01630 -0.05636 0.00001 0.00083 -0.00823 53 2PY -0.00982 -0.01281 -0.00001 0.01015 -0.01238 54 2PZ -0.00011 0.00001 0.00546 0.00002 0.00000 55 3S 0.08787 -0.00126 0.00004 0.01591 -0.01063 56 3PX 0.03292 -0.01256 0.00001 0.00400 -0.00530 57 3PY 0.01836 -0.00447 -0.00009 0.00568 -0.00719 58 3PZ 0.00008 0.00003 0.00404 0.00002 -0.00002 59 4XX -0.00204 -0.00271 -0.00001 0.00019 -0.00055 60 4YY -0.00054 0.00114 0.00000 -0.00040 0.00046 61 4ZZ 0.00131 0.00135 0.00001 -0.00035 0.00059 62 4XY -0.00307 -0.00306 0.00000 -0.00041 -0.00002 63 4XZ -0.00001 0.00000 0.00351 0.00000 0.00000 64 4YZ 0.00001 0.00000 0.00211 0.00000 0.00000 65 7 H 1S 0.00892 0.00530 0.00447 -0.00106 0.00377 66 2S -0.00110 0.00610 0.01278 -0.00311 0.00424 67 8 H 1S 0.00880 0.00533 -0.00442 -0.00108 0.00381 68 2S -0.00129 0.00611 -0.01279 -0.00314 0.00427 69 9 C 1S -0.00721 -0.00664 0.00001 -0.00164 0.00055 70 2S 0.01571 0.01353 -0.00003 0.00330 -0.00150 71 2PX 0.01855 0.02762 -0.00004 0.00914 -0.00375 72 2PY 0.00766 0.00113 0.00002 -0.00487 0.00221 73 2PZ 0.00003 -0.00009 -0.00847 -0.00002 0.00001 74 3S 0.03974 0.02590 -0.00006 0.00176 -0.00099 75 3PX -0.02570 0.00559 0.00007 0.00236 0.00094 76 3PY -0.00465 -0.00272 0.00010 -0.00216 0.00113 77 3PZ -0.00007 -0.00007 -0.01198 -0.00001 0.00001 78 4XX -0.00237 -0.00217 0.00001 0.00014 -0.00030 79 4YY 0.00040 0.00073 0.00000 -0.00006 0.00029 80 4ZZ 0.00097 0.00069 -0.00001 -0.00018 0.00014 81 4XY -0.00179 -0.00157 0.00000 -0.00049 0.00017 82 4XZ 0.00000 0.00000 0.00053 0.00000 0.00000 83 4YZ 0.00000 -0.00001 -0.00012 0.00000 0.00000 84 10 H 1S 0.00957 0.00744 -0.00329 -0.00056 0.00061 85 2S -0.00248 0.00373 0.00731 -0.00133 0.00184 86 11 H 1S 0.00953 0.00753 0.00324 -0.00056 0.00062 87 2S -0.00266 0.00381 -0.00737 -0.00133 0.00185 88 12 N 1S 0.00005 -0.00430 0.00001 -0.00038 0.00011 89 2S -0.00019 0.00851 -0.00001 0.00080 -0.00025 90 2PX 0.00612 0.01388 -0.00001 0.00146 -0.00047 91 2PY 0.00425 -0.00872 0.00001 -0.00050 -0.00015 92 2PZ 0.00001 -0.00008 0.00630 0.00000 0.00000 93 3S -0.00366 0.01064 -0.00005 0.00358 -0.00101 94 3PX 0.00415 0.00960 -0.00002 0.00129 -0.00027 95 3PY 0.00247 -0.00460 -0.00001 -0.00068 -0.00010 96 3PZ 0.00000 -0.00008 0.00577 0.00000 0.00000 97 4XX -0.00071 -0.00088 0.00000 -0.00019 0.00002 98 4YY 0.00121 0.00054 0.00000 0.00003 0.00000 99 4ZZ -0.00006 -0.00038 0.00000 -0.00003 0.00000 100 4XY -0.00051 -0.00023 0.00000 -0.00005 0.00003 101 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 103 13 H 1S 0.00572 0.00062 0.00000 0.00011 -0.00011 104 2S 0.00728 0.00169 0.00002 -0.00037 0.00031 105 14 H 1S -0.00557 -0.00454 0.00000 -0.00074 0.00023 106 2S -0.00345 -0.00362 0.00002 -0.00120 0.00036 107 15 C 1S -0.00243 0.00621 -0.00002 0.00056 -0.00011 108 2S 0.00200 -0.01077 0.00002 -0.00126 -0.00012 109 2PX -0.02570 -0.03409 0.00002 -0.00259 0.00011 110 2PY -0.01387 0.00736 0.00000 -0.00126 0.00015 111 2PZ 0.00005 0.00004 -0.00162 0.00000 0.00000 112 3S -0.03106 -0.02099 0.00012 -0.00266 0.00117 113 3PX -0.02351 -0.01482 0.00006 0.00022 0.00013 114 3PY -0.01482 -0.00954 0.00004 -0.00166 0.00048 115 3PZ 0.00000 0.00002 -0.00172 0.00000 0.00000 116 4XX -0.00022 0.00166 0.00000 0.00010 0.00003 117 4YY -0.00013 -0.00048 0.00000 0.00003 -0.00001 118 4ZZ -0.00009 0.00021 0.00000 0.00001 -0.00001 119 4XY 0.00219 0.00017 0.00001 -0.00035 0.00010 120 4XZ 0.00000 0.00000 -0.00044 0.00000 0.00000 121 4YZ 0.00000 -0.00002 0.00028 0.00000 0.00000 122 16 O 1S 0.00674 0.00097 0.00000 -0.00008 0.00013 123 2S -0.01006 -0.00322 -0.00001 0.00039 -0.00032 124 2PX -0.03682 -0.03569 -0.00004 0.00194 -0.00101 125 2PY 0.02921 -0.00466 0.00003 -0.00007 0.00014 126 2PZ 0.00012 0.00016 -0.00290 0.00001 0.00000 127 3S -0.02357 -0.00496 0.00000 -0.00036 -0.00027 128 3PX -0.02253 -0.02248 -0.00004 0.00145 -0.00086 129 3PY 0.01661 -0.00249 0.00002 -0.00025 0.00011 130 3PZ 0.00008 0.00012 -0.00166 0.00000 0.00000 131 4XX -0.00015 0.00005 0.00000 0.00003 0.00002 132 4YY 0.00244 -0.00010 0.00000 0.00004 -0.00003 133 4ZZ 0.00023 0.00032 0.00000 0.00003 -0.00001 134 4XY -0.00176 -0.00231 0.00000 0.00002 -0.00006 135 4XZ 0.00000 0.00000 -0.00013 0.00000 0.00000 136 4YZ 0.00001 0.00001 -0.00013 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00158 32 4XY 0.00020 0.00607 33 4XZ 0.00000 0.00000 0.00105 34 4YZ 0.00000 0.00000 -0.00057 0.00326 35 5 O 1S 0.00432 -0.00324 0.00001 0.00001 2.07831 36 2S -0.00955 0.00662 -0.00001 -0.00003 -0.18028 37 2PX 0.00354 0.05314 -0.00003 0.00003 -0.00450 38 2PY 0.01510 -0.01497 0.00002 0.00004 -0.04289 39 2PZ -0.00007 0.00002 -0.00030 0.03916 0.00003 40 3S -0.00610 0.00337 -0.00001 -0.00004 -0.24374 41 3PX 0.00183 0.03760 -0.00002 0.00003 -0.00356 42 3PY 0.00743 -0.00817 0.00001 0.00003 -0.03730 43 3PZ -0.00005 0.00002 -0.00112 0.02754 0.00003 44 4XX 0.00046 -0.00052 0.00000 0.00000 -0.01161 45 4YY -0.00121 0.00075 0.00000 0.00000 -0.01024 46 4ZZ 0.00039 -0.00014 0.00000 0.00000 -0.01313 47 4XY -0.00022 -0.00163 0.00000 0.00000 0.00022 48 4XZ 0.00000 0.00000 0.00005 -0.00037 0.00000 49 4YZ 0.00000 0.00000 -0.00020 -0.00200 0.00000 50 6 C 1S 0.00065 -0.00689 0.00000 -0.00001 -0.00214 51 2S -0.00186 0.01193 0.00000 0.00002 0.00453 52 2PX -0.00258 0.02051 0.00000 0.00003 0.00540 53 2PY -0.00182 0.00156 0.00001 0.00001 0.00909 54 2PZ -0.00003 0.00003 -0.01153 -0.00711 0.00000 55 3S 0.00189 0.03200 0.00000 0.00001 0.00202 56 3PX 0.00169 0.01577 -0.00001 0.00003 -0.00133 57 3PY -0.00044 0.00780 0.00002 -0.00004 0.00538 58 3PZ -0.00001 0.00005 -0.00606 -0.00255 0.00002 59 4XX -0.00040 -0.00015 0.00000 0.00000 -0.00042 60 4YY -0.00003 -0.00037 0.00000 0.00000 -0.00055 61 4ZZ 0.00018 -0.00002 0.00001 0.00000 -0.00051 62 4XY -0.00036 0.00057 0.00000 0.00000 -0.00047 63 4XZ 0.00000 0.00000 0.00030 0.00010 0.00000 64 4YZ 0.00000 0.00000 0.00076 0.00080 0.00000 65 7 H 1S 0.00015 0.00252 0.00641 0.00450 -0.00216 66 2S 0.00027 -0.00127 0.00486 0.00633 -0.00096 67 8 H 1S 0.00013 0.00255 -0.00638 -0.00449 -0.00219 68 2S 0.00026 -0.00125 -0.00483 -0.00636 -0.00099 69 9 C 1S -0.00008 0.00070 0.00000 0.00000 -0.00152 70 2S 0.00021 -0.00173 -0.00001 -0.00001 0.00221 71 2PX -0.00023 -0.00499 -0.00002 -0.00001 0.00475 72 2PY 0.00036 0.00519 0.00001 0.00001 0.00275 73 2PZ 0.00001 0.00000 -0.00052 0.00001 -0.00001 74 3S 0.00104 0.00070 -0.00003 0.00003 0.00897 75 3PX 0.00023 -0.01076 -0.00001 0.00003 -0.00734 76 3PY -0.00008 0.00221 0.00001 0.00001 -0.00015 77 3PZ 0.00000 -0.00002 -0.00037 -0.00035 -0.00003 78 4XX -0.00013 0.00028 0.00000 0.00000 -0.00023 79 4YY 0.00001 -0.00032 0.00000 0.00000 -0.00030 80 4ZZ 0.00002 0.00008 0.00000 0.00000 -0.00002 81 4XY -0.00001 -0.00013 0.00000 0.00000 -0.00020 82 4XZ 0.00000 0.00000 -0.00023 -0.00001 0.00000 83 4YZ 0.00000 0.00000 0.00027 0.00024 0.00000 84 10 H 1S 0.00023 0.00055 0.00040 0.00051 0.00215 85 2S 0.00025 -0.00219 0.00105 0.00266 -0.00287 86 11 H 1S 0.00022 0.00057 -0.00040 -0.00051 0.00217 87 2S 0.00024 -0.00222 -0.00104 -0.00267 -0.00292 88 12 N 1S -0.00004 0.00035 0.00000 0.00000 -0.00018 89 2S 0.00002 -0.00072 0.00000 0.00000 0.00089 90 2PX 0.00012 -0.00124 0.00000 0.00000 0.00085 91 2PY -0.00001 0.00023 0.00000 0.00000 -0.00078 92 2PZ 0.00000 0.00000 -0.00040 -0.00021 0.00000 93 3S 0.00014 -0.00222 -0.00001 -0.00001 -0.00099 94 3PX 0.00018 -0.00084 0.00000 0.00000 -0.00020 95 3PY -0.00012 0.00066 0.00000 0.00000 0.00069 96 3PZ 0.00000 0.00000 -0.00038 -0.00012 0.00000 97 4XX -0.00001 0.00026 0.00000 0.00000 0.00004 98 4YY 0.00001 -0.00009 0.00000 0.00000 0.00007 99 4ZZ -0.00002 0.00005 0.00000 0.00000 0.00020 100 4XY -0.00002 0.00002 0.00000 0.00000 0.00005 101 4XZ 0.00000 0.00000 0.00002 0.00002 0.00000 102 4YZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 103 13 H 1S 0.00006 -0.00041 0.00000 0.00000 -0.00019 104 2S 0.00017 -0.00029 0.00000 0.00000 -0.00031 105 14 H 1S -0.00006 0.00086 0.00000 0.00000 -0.00011 106 2S 0.00005 0.00098 0.00000 0.00000 -0.00110 107 15 C 1S -0.00018 -0.00025 0.00000 0.00000 0.00055 108 2S 0.00010 0.00116 0.00000 0.00000 -0.00049 109 2PX -0.00041 0.00198 0.00001 0.00001 -0.00237 110 2PY -0.00002 0.00116 0.00000 0.00000 -0.00092 111 2PZ 0.00000 0.00000 0.00057 0.00023 0.00000 112 3S -0.00010 -0.00375 0.00001 0.00002 -0.00831 113 3PX 0.00009 -0.00219 0.00000 0.00001 -0.00674 114 3PY -0.00021 -0.00017 0.00000 0.00002 -0.00097 115 3PZ 0.00000 -0.00001 0.00044 -0.00028 0.00000 116 4XX 0.00001 -0.00035 0.00000 0.00000 -0.00008 117 4YY -0.00001 0.00010 0.00000 0.00000 0.00013 118 4ZZ -0.00002 0.00007 0.00000 0.00000 0.00019 119 4XY 0.00007 0.00024 0.00000 0.00000 -0.00032 120 4XZ 0.00000 0.00000 -0.00002 -0.00002 0.00000 121 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 122 16 O 1S 0.00019 -0.00032 0.00000 0.00000 -0.00013 123 2S -0.00026 0.00056 0.00000 0.00000 0.00037 124 2PX -0.00084 0.00084 0.00000 0.00000 0.00218 125 2PY 0.00043 -0.00028 0.00000 0.00000 0.00029 126 2PZ 0.00000 0.00000 0.00082 0.00057 0.00001 127 3S -0.00041 0.00172 0.00000 0.00001 0.00086 128 3PX -0.00060 0.00126 0.00000 0.00000 0.00290 129 3PY 0.00027 0.00024 0.00000 0.00000 0.00032 130 3PZ 0.00000 0.00000 0.00047 0.00057 0.00001 131 4XX -0.00001 -0.00009 0.00000 0.00000 0.00001 132 4YY 0.00003 -0.00001 0.00000 0.00000 0.00005 133 4ZZ -0.00001 -0.00002 0.00000 0.00000 0.00007 134 4XY -0.00005 0.00015 0.00000 0.00000 0.00018 135 4XZ 0.00000 0.00000 -0.00002 -0.00002 0.00000 136 4YZ 0.00000 0.00000 0.00005 0.00005 0.00000 36 37 38 39 40 36 2S 0.49705 37 2PX 0.01152 0.79893 38 2PY 0.08127 -0.02498 0.59055 39 2PZ -0.00004 0.00022 -0.00004 0.60152 40 3S 0.58872 0.00358 0.27857 -0.00027 0.75993 41 3PX 0.00815 0.54445 -0.03321 0.00020 -0.00202 42 3PY 0.06824 -0.01955 0.31744 0.00006 0.17598 43 3PZ -0.00004 0.00017 0.00002 0.40538 -0.00019 44 4XX -0.01091 -0.00562 0.00390 0.00000 -0.01124 45 4YY -0.01110 0.00203 -0.04272 -0.00001 -0.02605 46 4ZZ -0.00772 0.00124 0.00375 0.00005 -0.00749 47 4XY -0.00031 -0.03381 -0.00135 0.00000 -0.00063 48 4XZ 0.00000 0.00003 0.00000 -0.00537 0.00000 49 4YZ 0.00000 0.00000 0.00002 -0.03478 0.00002 50 6 C 1S 0.00574 -0.02946 -0.00918 -0.00001 0.00038 51 2S -0.01159 0.04840 0.02006 0.00009 -0.00271 52 2PX -0.01836 0.09213 0.03396 0.00010 0.00435 53 2PY -0.02348 0.07070 0.02976 -0.00001 -0.03545 54 2PZ -0.00002 0.00013 -0.00002 -0.03359 0.00010 55 3S -0.01106 0.31214 0.05342 -0.00013 0.00539 56 3PX -0.00581 0.14804 0.06245 0.00013 0.01899 57 3PY -0.01097 0.11590 -0.00291 -0.00057 -0.02273 58 3PZ -0.00007 0.00058 -0.00001 -0.00642 -0.00004 59 4XX 0.00021 0.00267 0.00279 -0.00002 0.00118 60 4YY 0.00149 -0.00598 -0.00549 -0.00002 -0.00042 61 4ZZ 0.00125 -0.00231 -0.00141 0.00005 0.00154 62 4XY 0.00065 -0.00435 -0.00477 0.00001 0.00005 63 4XZ 0.00000 -0.00001 0.00001 0.00613 0.00001 64 4YZ 0.00000 0.00002 0.00001 0.00868 -0.00002 65 7 H 1S 0.00607 -0.01829 -0.01424 0.03477 0.00934 66 2S 0.00389 -0.03834 -0.02379 0.06374 0.00088 67 8 H 1S 0.00612 -0.01845 -0.01449 -0.03460 0.00952 68 2S 0.00394 -0.03880 -0.02415 -0.06396 0.00101 69 9 C 1S 0.00245 -0.01190 -0.00099 0.00003 0.00880 70 2S -0.00436 0.02617 0.00411 -0.00013 -0.01134 71 2PX -0.00940 0.03038 0.01143 -0.00017 -0.02729 72 2PY -0.00606 0.01753 -0.01789 0.00013 -0.01165 73 2PZ 0.00004 -0.00014 -0.00001 -0.01763 0.00003 74 3S -0.01879 0.07491 -0.00816 0.00024 -0.02932 75 3PX 0.01381 -0.10265 0.03935 0.00038 0.02055 76 3PY -0.00002 -0.00774 -0.01425 0.00022 -0.00491 77 3PZ 0.00008 -0.00036 0.00000 -0.02358 0.00007 78 4XX 0.00057 -0.00219 0.00196 0.00001 0.00157 79 4YY 0.00073 -0.00234 -0.00024 -0.00001 0.00089 80 4ZZ 0.00010 0.00159 -0.00084 -0.00001 -0.00037 81 4XY 0.00055 -0.00364 -0.00047 0.00000 0.00119 82 4XZ 0.00000 0.00001 -0.00001 0.00100 0.00000 83 4YZ 0.00000 -0.00002 0.00001 0.00093 0.00000 84 10 H 1S -0.00412 0.01250 -0.00702 -0.00446 -0.00987 85 2S 0.00613 -0.02799 0.01000 0.02846 0.00972 86 11 H 1S -0.00416 0.01258 -0.00708 0.00437 -0.00990 87 2S 0.00621 -0.02854 0.01013 -0.02870 0.00991 88 12 N 1S 0.00008 -0.00107 -0.00097 0.00001 0.00320 89 2S -0.00083 0.00216 -0.00058 -0.00003 -0.00806 90 2PX -0.00075 0.00263 0.00118 -0.00005 -0.01001 91 2PY 0.00042 -0.00322 0.00060 0.00002 0.01010 92 2PZ -0.00003 0.00004 0.00000 0.00145 0.00014 93 3S -0.00021 0.02126 0.01960 -0.00013 -0.00567 94 3PX 0.00010 0.00742 0.00722 -0.00003 -0.00353 95 3PY -0.00100 -0.00065 -0.00498 -0.00002 0.00266 96 3PZ -0.00002 0.00004 0.00001 0.00184 0.00013 97 4XX -0.00004 0.00045 -0.00043 0.00001 0.00023 98 4YY -0.00004 -0.00034 -0.00048 0.00000 -0.00019 99 4ZZ -0.00025 0.00018 -0.00093 0.00000 -0.00034 100 4XY -0.00003 -0.00026 -0.00049 0.00000 -0.00004 101 4XZ 0.00000 0.00000 0.00000 0.00010 0.00000 102 4YZ 0.00000 0.00000 0.00000 -0.00018 0.00000 103 13 H 1S 0.00017 -0.00160 -0.00016 -0.00001 0.00228 104 2S 0.00040 -0.00502 -0.00141 0.00006 0.00220 105 14 H 1S 0.00018 0.00038 -0.00084 0.00002 0.00180 106 2S 0.00209 -0.00611 0.00187 0.00006 0.00611 107 15 C 1S -0.00121 0.00380 -0.00150 -0.00002 -0.00358 108 2S 0.00105 -0.00150 0.00154 0.00003 0.00589 109 2PX 0.00295 -0.01331 0.00455 0.00008 0.02240 110 2PY 0.00306 -0.00597 0.00260 0.00003 -0.00164 111 2PZ 0.00001 -0.00004 0.00001 0.00193 -0.00001 112 3S 0.01617 -0.09749 0.02226 0.00030 0.03267 113 3PX 0.01006 -0.03682 0.02921 0.00017 0.02357 114 3PY 0.00322 -0.03569 -0.00466 0.00019 0.00496 115 3PZ 0.00001 -0.00010 0.00003 -0.00290 0.00000 116 4XX 0.00039 -0.00194 0.00007 -0.00001 -0.00036 117 4YY -0.00032 0.00101 -0.00014 0.00000 -0.00027 118 4ZZ -0.00026 0.00084 -0.00043 -0.00001 -0.00041 119 4XY 0.00056 -0.00084 0.00028 0.00001 0.00172 120 4XZ 0.00000 -0.00001 0.00000 -0.00082 0.00000 121 4YZ 0.00000 0.00000 0.00000 -0.00057 0.00001 122 16 O 1S 0.00037 -0.00218 -0.00029 0.00000 0.00086 123 2S -0.00117 0.00750 0.00119 -0.00001 -0.00130 124 2PX -0.00750 0.02021 0.00253 -0.00001 -0.00190 125 2PY -0.00119 0.00253 -0.00337 -0.00001 0.00410 126 2PZ 0.00000 0.00005 -0.00001 0.01084 -0.00015 127 3S -0.00130 0.00190 -0.00410 0.00011 -0.00440 128 3PX -0.00753 0.02370 -0.00284 -0.00003 -0.00654 129 3PY -0.00078 0.00242 -0.00376 0.00002 0.00158 130 3PZ 0.00000 0.00006 -0.00002 0.00965 -0.00012 131 4XX -0.00005 -0.00009 0.00002 -0.00001 -0.00003 132 4YY -0.00015 0.00119 -0.00009 -0.00001 0.00009 133 4ZZ -0.00009 0.00049 0.00003 -0.00001 -0.00022 134 4XY -0.00046 0.00130 -0.00023 0.00000 0.00009 135 4XZ 0.00000 0.00000 0.00000 -0.00021 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00074 -0.00001 41 42 43 44 45 41 3PX 0.37313 42 3PY -0.02195 0.17262 43 3PZ 0.00015 0.00007 0.27508 44 4XX -0.00396 0.00171 0.00000 0.00050 45 4YY 0.00246 -0.02310 -0.00001 -0.00008 0.00336 46 4ZZ 0.00059 0.00165 0.00003 0.00035 -0.00009 47 4XY -0.02249 -0.00043 0.00000 0.00023 0.00005 48 4XZ 0.00002 0.00000 -0.00364 0.00000 0.00000 49 4YZ 0.00000 0.00000 -0.02302 0.00000 0.00000 50 6 C 1S -0.02039 -0.00369 -0.00002 0.00005 0.00079 51 2S 0.03676 0.00847 0.00007 0.00014 -0.00124 52 2PX 0.07576 0.01305 0.00011 -0.00091 -0.00199 53 2PY 0.06209 0.02057 0.00001 0.00101 -0.00004 54 2PZ 0.00012 -0.00007 -0.02986 -0.00001 0.00000 55 3S 0.21613 0.02475 -0.00008 -0.00073 -0.00386 56 3PX 0.10314 0.02955 0.00012 -0.00050 -0.00439 57 3PY 0.08607 0.00023 -0.00040 -0.00010 0.00110 58 3PZ 0.00041 -0.00004 -0.00741 0.00000 0.00000 59 4XX 0.00241 0.00155 -0.00001 -0.00011 -0.00001 60 4YY -0.00415 -0.00271 -0.00001 0.00002 0.00031 61 4ZZ -0.00231 -0.00090 0.00003 -0.00002 -0.00002 62 4XY -0.00229 -0.00263 0.00001 -0.00009 0.00033 63 4XZ 0.00000 0.00001 0.00365 0.00000 0.00000 64 4YZ 0.00001 0.00001 0.00616 0.00000 0.00000 65 7 H 1S -0.01695 -0.00963 0.02661 -0.00024 0.00018 66 2S -0.02966 -0.01361 0.04597 -0.00003 0.00093 67 8 H 1S -0.01707 -0.00985 -0.02649 -0.00025 0.00019 68 2S -0.02996 -0.01388 -0.04614 -0.00004 0.00095 69 9 C 1S -0.00823 -0.00216 0.00003 -0.00059 -0.00012 70 2S 0.01714 0.00380 -0.00010 0.00060 -0.00009 71 2PX 0.02275 0.01102 -0.00013 0.00178 -0.00013 72 2PY 0.01234 -0.01087 0.00010 0.00065 0.00024 73 2PZ -0.00012 0.00002 -0.01075 0.00000 0.00000 74 3S 0.04636 -0.00594 0.00019 0.00011 0.00117 75 3PX -0.06890 0.02506 0.00026 0.00148 -0.00298 76 3PY -0.00355 -0.00726 0.00014 0.00045 0.00033 77 3PZ -0.00025 0.00002 -0.01427 0.00000 0.00000 78 4XX -0.00095 0.00107 0.00001 -0.00005 -0.00008 79 4YY -0.00195 -0.00012 -0.00001 0.00001 -0.00003 80 4ZZ 0.00097 -0.00043 0.00000 0.00003 0.00002 81 4XY -0.00246 -0.00035 0.00000 -0.00005 0.00000 82 4XZ 0.00001 -0.00001 0.00057 0.00000 0.00000 83 4YZ -0.00001 0.00001 0.00083 0.00000 0.00000 84 10 H 1S 0.00793 -0.00352 -0.00218 0.00054 0.00016 85 2S -0.02065 0.00577 0.01987 0.00046 -0.00113 86 11 H 1S 0.00801 -0.00359 0.00212 0.00055 0.00016 87 2S -0.02101 0.00581 -0.02003 0.00046 -0.00115 88 12 N 1S -0.00110 -0.00132 0.00001 -0.00023 -0.00005 89 2S 0.00238 0.00133 -0.00002 0.00046 0.00028 90 2PX 0.00212 0.00284 -0.00003 0.00065 0.00028 91 2PY -0.00395 -0.00222 0.00002 -0.00063 -0.00023 92 2PZ 0.00000 -0.00004 -0.00180 -0.00001 -0.00001 93 3S 0.01717 0.01384 -0.00009 0.00091 -0.00117 94 3PX 0.00503 0.00518 -0.00002 0.00041 -0.00031 95 3PY -0.00146 -0.00429 -0.00001 -0.00046 0.00034 96 3PZ 0.00001 -0.00003 -0.00118 -0.00001 -0.00001 97 4XX 0.00039 -0.00034 0.00000 -0.00005 0.00002 98 4YY -0.00044 -0.00030 0.00000 0.00001 0.00004 99 4ZZ 0.00015 -0.00055 0.00000 -0.00002 0.00006 100 4XY -0.00012 -0.00029 0.00000 -0.00001 0.00002 101 4XZ 0.00000 0.00000 0.00008 0.00000 0.00000 102 4YZ 0.00000 0.00000 -0.00014 0.00000 0.00000 103 13 H 1S -0.00236 -0.00086 -0.00001 -0.00012 0.00002 104 2S -0.00526 -0.00160 0.00004 -0.00007 0.00005 105 14 H 1S 0.00085 -0.00083 0.00002 -0.00017 -0.00004 106 2S -0.00465 0.00013 0.00004 -0.00030 -0.00017 107 15 C 1S 0.00290 -0.00053 -0.00001 0.00012 -0.00002 108 2S -0.00153 -0.00002 0.00002 -0.00043 0.00006 109 2PX -0.00706 -0.00082 0.00007 -0.00149 -0.00074 110 2PY -0.00253 0.00273 0.00003 -0.00005 0.00020 111 2PZ -0.00004 0.00002 0.00193 0.00000 0.00000 112 3S -0.06560 0.01223 0.00020 -0.00013 -0.00182 113 3PX -0.02253 0.01661 0.00012 0.00015 -0.00244 114 3PY -0.02247 -0.00249 0.00013 -0.00005 0.00010 115 3PZ -0.00007 0.00002 -0.00166 0.00000 0.00000 116 4XX -0.00145 0.00025 -0.00001 0.00003 0.00004 117 4YY 0.00086 -0.00011 0.00000 0.00002 -0.00003 118 4ZZ 0.00060 -0.00027 0.00000 -0.00001 0.00003 119 4XY -0.00126 -0.00024 0.00001 -0.00009 -0.00001 120 4XZ -0.00001 0.00000 -0.00047 0.00000 0.00000 121 4YZ 0.00000 0.00000 -0.00057 0.00000 0.00000 122 16 O 1S -0.00290 -0.00032 0.00000 0.00001 0.00005 123 2S 0.00753 0.00078 -0.00001 -0.00005 -0.00015 124 2PX 0.02370 0.00242 0.00000 0.00009 -0.00119 125 2PY -0.00284 -0.00376 -0.00002 -0.00002 0.00009 126 2PZ 0.00004 0.00003 0.00965 0.00001 0.00001 127 3S 0.00654 -0.00158 0.00009 -0.00003 0.00009 128 3PX 0.02317 -0.00077 -0.00001 0.00010 -0.00046 129 3PY -0.00077 -0.00317 0.00001 -0.00002 0.00016 130 3PZ 0.00004 0.00002 0.00823 0.00001 0.00001 131 4XX -0.00010 0.00002 -0.00001 0.00000 0.00000 132 4YY 0.00046 -0.00016 -0.00001 0.00000 0.00002 133 4ZZ 0.00028 0.00003 0.00000 0.00000 0.00001 134 4XY 0.00134 -0.00018 0.00000 -0.00004 -0.00003 135 4XZ 0.00000 0.00000 -0.00013 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00062 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00032 47 4XY -0.00011 0.00166 48 4XZ 0.00000 0.00000 0.00005 49 4YZ 0.00000 0.00000 0.00030 0.00211 50 6 C 1S -0.00009 -0.00020 0.00000 0.00000 2.05151 51 2S -0.00011 0.00029 0.00000 0.00000 -0.05271 52 2PX -0.00115 0.00235 0.00000 0.00000 0.00004 53 2PY -0.00053 0.00045 0.00000 0.00000 0.00357 54 2PZ -0.00001 0.00000 -0.00054 0.00063 0.00000 55 3S 0.00087 -0.00992 0.00001 0.00001 -0.20405 56 3PX 0.00039 -0.00367 0.00000 0.00000 -0.01253 57 3PY -0.00018 -0.00291 0.00001 0.00003 -0.00561 58 3PZ 0.00000 -0.00002 -0.00035 -0.00016 -0.00002 59 4XX -0.00010 0.00005 0.00000 0.00000 -0.01522 60 4YY -0.00003 0.00016 0.00000 0.00000 -0.01695 61 4ZZ 0.00005 -0.00009 0.00000 0.00000 -0.01842 62 4XY -0.00014 0.00047 0.00000 0.00000 -0.00018 63 4XZ 0.00000 0.00000 -0.00003 -0.00046 0.00000 64 4YZ 0.00000 0.00000 -0.00005 -0.00045 0.00001 65 7 H 1S 0.00020 -0.00005 0.00009 -0.00146 -0.05272 66 2S 0.00015 0.00044 -0.00032 -0.00311 -0.00445 67 8 H 1S 0.00018 -0.00004 -0.00009 0.00145 -0.05273 68 2S 0.00013 0.00046 0.00032 0.00311 -0.00445 69 9 C 1S -0.00052 0.00088 0.00000 0.00000 0.01189 70 2S 0.00028 -0.00170 0.00000 0.00001 -0.02243 71 2PX 0.00052 -0.00259 0.00000 0.00001 -0.04691 72 2PY 0.00009 -0.00056 0.00000 -0.00001 0.04465 73 2PZ 0.00001 0.00001 -0.00070 0.00134 0.00017 74 3S 0.00077 -0.00415 0.00000 -0.00001 -0.00118 75 3PX 0.00000 0.00352 -0.00001 -0.00002 -0.00403 76 3PY -0.00011 0.00055 0.00000 -0.00001 0.01194 77 3PZ 0.00000 0.00002 -0.00020 0.00174 0.00006 78 4XX -0.00006 0.00034 0.00000 0.00000 -0.00226 79 4YY 0.00002 -0.00005 0.00000 0.00000 -0.00179 80 4ZZ 0.00002 -0.00013 0.00000 0.00000 0.00202 81 4XY -0.00004 0.00020 0.00000 0.00000 0.00522 82 4XZ 0.00000 0.00000 -0.00003 -0.00008 0.00002 83 4YZ 0.00000 0.00000 -0.00004 -0.00001 -0.00002 84 10 H 1S 0.00019 -0.00095 -0.00037 0.00047 0.00663 85 2S 0.00009 0.00058 -0.00056 -0.00144 0.00978 86 11 H 1S 0.00018 -0.00096 0.00037 -0.00047 0.00662 87 2S 0.00008 0.00059 0.00056 0.00145 0.00981 88 12 N 1S -0.00015 0.00018 0.00000 0.00000 0.00138 89 2S 0.00029 -0.00035 0.00000 0.00000 -0.00352 90 2PX 0.00043 -0.00047 0.00000 0.00000 -0.00640 91 2PY -0.00050 0.00050 0.00000 0.00000 -0.00016 92 2PZ -0.00001 0.00000 0.00016 -0.00005 -0.00004 93 3S 0.00054 -0.00208 0.00000 0.00001 -0.00562 94 3PX 0.00033 -0.00077 0.00000 0.00000 -0.00393 95 3PY -0.00029 0.00038 0.00000 0.00000 -0.00043 96 3PZ -0.00001 0.00000 0.00011 -0.00007 -0.00003 97 4XX -0.00001 0.00004 0.00000 0.00000 0.00086 98 4YY 0.00000 0.00001 0.00000 0.00000 -0.00052 99 4ZZ -0.00002 0.00000 0.00000 0.00000 -0.00008 100 4XY -0.00002 0.00001 0.00000 0.00000 0.00007 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 103 13 H 1S -0.00013 0.00011 0.00000 0.00000 -0.00251 104 2S -0.00006 0.00025 0.00000 0.00000 -0.00087 105 14 H 1S -0.00007 0.00014 0.00000 0.00000 0.00374 106 2S -0.00010 0.00063 0.00000 0.00000 0.00352 107 15 C 1S -0.00020 -0.00054 0.00000 0.00000 -0.00306 108 2S 0.00003 0.00083 0.00000 0.00000 0.00654 109 2PX -0.00083 0.00162 0.00000 0.00000 0.01204 110 2PY 0.00025 0.00054 0.00000 0.00000 0.00198 111 2PZ 0.00000 0.00000 0.00011 -0.00008 0.00000 112 3S -0.00052 0.00544 -0.00001 -0.00002 0.00821 113 3PX -0.00023 0.00176 0.00000 -0.00001 0.00721 114 3PY -0.00032 0.00231 0.00000 -0.00001 0.00664 115 3PZ 0.00000 0.00001 0.00013 0.00013 0.00000 116 4XX 0.00003 0.00002 0.00000 0.00000 -0.00164 117 4YY -0.00001 -0.00006 0.00000 0.00000 0.00055 118 4ZZ -0.00001 -0.00005 0.00000 0.00000 -0.00008 119 4XY -0.00002 0.00015 0.00000 0.00000 0.00070 120 4XZ 0.00000 0.00000 -0.00002 0.00005 0.00000 121 4YZ 0.00000 0.00000 -0.00002 0.00005 0.00000 122 16 O 1S 0.00007 0.00018 0.00000 0.00000 -0.00152 123 2S -0.00009 -0.00046 0.00000 0.00000 0.00245 124 2PX -0.00049 -0.00130 0.00000 0.00000 0.01190 125 2PY -0.00003 0.00023 0.00000 0.00000 0.00099 126 2PZ 0.00001 0.00000 0.00021 -0.00074 -0.00002 127 3S -0.00022 0.00009 0.00000 -0.00001 0.00880 128 3PX -0.00028 -0.00134 0.00000 0.00000 0.00823 129 3PY -0.00003 0.00018 0.00000 0.00000 0.00216 130 3PZ 0.00001 0.00000 0.00013 -0.00062 -0.00002 131 4XX 0.00000 -0.00004 0.00000 0.00000 -0.00059 132 4YY 0.00001 -0.00003 0.00000 0.00000 -0.00012 133 4ZZ 0.00001 -0.00004 0.00000 0.00000 -0.00052 134 4XY -0.00004 -0.00004 0.00000 0.00000 0.00088 135 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 136 4YZ 0.00000 0.00000 0.00001 -0.00005 0.00000 51 52 53 54 55 51 2S 0.30316 52 2PX -0.00695 0.38554 53 2PY -0.00125 0.00477 0.40179 54 2PZ 0.00000 0.00005 -0.00006 0.41150 55 3S 0.30370 0.06591 0.02386 0.00016 0.42618 56 3PX 0.01942 0.17555 -0.00524 0.00011 0.10019 57 3PY 0.00363 0.02112 0.19152 0.00000 0.04808 58 3PZ 0.00003 0.00012 0.00004 0.20299 0.00029 59 4XX -0.00613 0.00817 0.01558 0.00005 -0.00457 60 4YY -0.00285 -0.00538 -0.00383 0.00013 -0.00393 61 4ZZ 0.00075 -0.00337 -0.01842 -0.00020 0.00126 62 4XY 0.00026 0.01477 -0.00391 -0.00002 0.00004 63 4XZ 0.00000 0.00003 -0.00003 -0.00056 0.00001 64 4YZ -0.00001 -0.00002 0.00014 -0.02461 -0.00002 65 7 H 1S 0.10119 -0.02560 -0.15574 -0.21573 0.08984 66 2S 0.01841 -0.02206 -0.12383 -0.17732 0.00006 67 8 H 1S 0.10119 -0.02541 -0.15718 0.21473 0.08992 68 2S 0.01838 -0.02192 -0.12507 0.17653 0.00000 69 9 C 1S -0.02243 0.04691 -0.04465 -0.00016 -0.00118 70 2S 0.03636 -0.09597 0.09707 0.00035 0.02483 71 2PX 0.09597 -0.15953 0.17124 0.00056 0.09514 72 2PY -0.09707 0.17124 -0.13668 -0.00054 -0.06371 73 2PZ -0.00036 0.00054 -0.00055 0.00799 -0.00040 74 3S 0.02483 -0.09514 0.06372 0.00032 0.03936 75 3PX 0.01855 -0.08564 0.07123 0.00017 -0.02564 76 3PY -0.03828 0.07606 -0.05975 -0.00022 -0.03204 77 3PZ -0.00017 0.00023 -0.00023 -0.00830 -0.00032 78 4XX 0.00386 0.00563 0.00678 0.00003 0.00357 79 4YY 0.00232 -0.00492 -0.00713 0.00003 0.00052 80 4ZZ -0.00493 0.00438 -0.00526 -0.00008 -0.00363 81 4XY -0.00979 0.00779 -0.00436 -0.00004 -0.01089 82 4XZ -0.00003 0.00003 -0.00004 0.00743 -0.00003 83 4YZ 0.00003 -0.00005 0.00003 -0.00986 0.00001 84 10 H 1S -0.01944 0.01700 -0.02099 -0.01769 -0.01397 85 2S -0.02185 0.01951 -0.05103 -0.03828 -0.02734 86 11 H 1S -0.01943 0.01707 -0.02110 0.01752 -0.01382 87 2S -0.02191 0.01948 -0.05136 0.03790 -0.02750 88 12 N 1S -0.00344 0.00778 -0.00704 -0.00002 -0.00700 89 2S 0.00772 -0.01797 0.01701 0.00003 0.01432 90 2PX 0.01467 -0.02561 0.02219 0.00006 0.03361 91 2PY -0.00292 0.00554 -0.00363 -0.00001 0.01725 92 2PZ 0.00001 -0.00010 0.00008 0.00909 0.00062 93 3S 0.01663 -0.04641 0.04110 0.00014 0.01655 94 3PX 0.01164 -0.01906 0.00905 0.00007 0.02292 95 3PY -0.00117 0.00664 -0.00346 -0.00005 0.01080 96 3PZ 0.00001 -0.00008 0.00006 0.00814 0.00051 97 4XX -0.00182 0.00434 -0.00253 -0.00001 -0.00255 98 4YY 0.00077 -0.00178 0.00070 0.00000 0.00246 99 4ZZ -0.00022 0.00025 0.00001 -0.00001 -0.00071 100 4XY -0.00042 0.00029 -0.00052 0.00000 -0.00087 101 4XZ 0.00000 0.00001 0.00000 -0.00080 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00033 0.00000 103 13 H 1S 0.00333 -0.00801 0.00373 0.00001 0.02038 104 2S 0.00100 -0.00161 -0.01034 0.00001 0.01224 105 14 H 1S -0.00758 0.01525 -0.01082 -0.00003 -0.01960 106 2S -0.00682 0.02186 -0.01873 -0.00002 -0.01073 107 15 C 1S 0.00611 -0.01095 0.00306 0.00001 0.00947 108 2S -0.01278 0.02697 -0.00647 0.00000 -0.01888 109 2PX -0.02746 0.04112 -0.01121 -0.00003 -0.05662 110 2PY -0.00238 0.01107 -0.00233 0.00001 0.00386 111 2PZ 0.00000 0.00004 -0.00002 -0.01581 0.00009 112 3S -0.02485 0.03690 -0.00303 -0.00016 -0.05872 113 3PX -0.01571 0.01855 0.00766 0.00004 -0.03974 114 3PY -0.01353 0.02762 0.00113 -0.00005 -0.02590 115 3PZ 0.00000 0.00000 0.00002 -0.00847 -0.00001 116 4XX 0.00330 -0.00914 0.00487 0.00002 0.00176 117 4YY -0.00150 0.00375 -0.00221 -0.00001 -0.00099 118 4ZZ 0.00021 0.00023 -0.00036 0.00000 0.00105 119 4XY -0.00173 0.00499 -0.00519 -0.00001 0.00070 120 4XZ -0.00001 0.00002 -0.00001 0.00052 -0.00003 121 4YZ -0.00001 0.00001 -0.00001 -0.00001 0.00002 122 16 O 1S 0.00221 -0.00475 -0.00275 0.00000 0.00897 123 2S -0.00436 0.00940 0.00606 -0.00001 -0.01879 124 2PX -0.02617 0.03038 0.01753 -0.00006 -0.07491 125 2PY -0.00412 0.01143 -0.01789 -0.00001 0.00816 126 2PZ 0.00009 -0.00009 0.00009 -0.01763 -0.00014 127 3S -0.01134 0.02729 0.01165 0.00000 -0.02932 128 3PX -0.01714 0.02275 0.01234 -0.00005 -0.04636 129 3PY -0.00380 0.01102 -0.01087 0.00001 0.00594 130 3PZ 0.00007 -0.00006 0.00007 -0.01075 -0.00011 131 4XX 0.00060 -0.00178 -0.00065 0.00000 0.00011 132 4YY -0.00009 0.00013 -0.00024 0.00000 0.00117 133 4ZZ 0.00028 -0.00052 -0.00009 -0.00001 0.00077 134 4XY -0.00170 0.00259 0.00056 0.00000 -0.00415 135 4XZ 0.00000 0.00000 0.00000 0.00070 -0.00001 136 4YZ 0.00000 0.00000 0.00000 -0.00134 0.00000 56 57 58 59 60 56 3PX 0.12217 57 3PY 0.01831 0.10244 58 3PZ 0.00019 0.00006 0.10158 59 4XX 0.00270 0.00722 0.00003 0.00149 60 4YY -0.00368 -0.00237 0.00006 -0.00031 0.00060 61 4ZZ -0.00082 -0.00859 -0.00010 -0.00075 0.00040 62 4XY 0.00456 -0.00160 -0.00001 0.00016 -0.00017 63 4XZ 0.00001 -0.00001 -0.00007 0.00000 0.00000 64 4YZ -0.00002 0.00006 -0.01233 0.00000 -0.00001 65 7 H 1S -0.00261 -0.07374 -0.10685 -0.00868 0.00146 66 2S -0.01565 -0.06148 -0.08691 -0.00633 0.00224 67 8 H 1S -0.00242 -0.07439 0.10632 -0.00868 0.00162 68 2S -0.01560 -0.06198 0.08643 -0.00633 0.00238 69 9 C 1S 0.00403 -0.01194 -0.00006 -0.00226 -0.00179 70 2S -0.01855 0.03828 0.00017 0.00386 0.00232 71 2PX -0.08564 0.07606 0.00029 -0.00563 0.00492 72 2PY 0.07123 -0.05975 -0.00021 -0.00678 0.00713 73 2PZ 0.00015 -0.00022 -0.00830 -0.00003 -0.00003 74 3S 0.02564 0.03204 0.00025 0.00357 0.00052 75 3PX -0.07217 0.01620 0.00000 -0.00230 0.00292 76 3PY 0.01620 -0.02824 -0.00010 -0.00346 0.00400 77 3PZ -0.00003 -0.00013 -0.01019 -0.00001 -0.00002 78 4XX 0.00230 0.00346 0.00001 0.00067 -0.00054 79 4YY -0.00292 -0.00400 0.00002 -0.00054 0.00026 80 4ZZ 0.00195 -0.00241 -0.00004 -0.00037 0.00041 81 4XY 0.00252 -0.00246 -0.00003 0.00043 -0.00011 82 4XZ 0.00001 -0.00002 0.00404 0.00000 0.00000 83 4YZ -0.00003 0.00001 -0.00534 0.00000 -0.00001 84 10 H 1S 0.01267 -0.01188 -0.01436 -0.00216 0.00400 85 2S 0.00347 -0.02859 -0.02236 -0.00324 0.00308 86 11 H 1S 0.01278 -0.01194 0.01428 -0.00216 0.00407 87 2S 0.00349 -0.02877 0.02211 -0.00324 0.00317 88 12 N 1S 0.00676 -0.00571 -0.00002 0.00049 -0.00049 89 2S -0.01585 0.01285 0.00004 -0.00104 0.00110 90 2PX -0.01937 0.02148 0.00009 -0.00253 0.00196 91 2PY 0.00614 0.00157 0.00001 0.00106 -0.00128 92 2PZ -0.00034 0.00018 -0.00377 0.00000 0.00001 93 3S -0.06175 0.02223 0.00008 -0.00273 0.00285 94 3PX -0.01528 0.01065 0.00008 -0.00205 0.00133 95 3PY 0.01086 0.00128 -0.00001 0.00115 -0.00127 96 3PZ -0.00030 0.00013 -0.00108 0.00000 0.00001 97 4XX 0.00274 -0.00127 0.00000 0.00036 -0.00020 98 4YY 0.00053 0.00065 0.00000 -0.00017 0.00006 99 4ZZ 0.00004 -0.00023 0.00000 0.00004 -0.00002 100 4XY -0.00051 -0.00043 0.00000 0.00001 0.00001 101 4XZ 0.00000 0.00000 -0.00076 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00044 0.00000 0.00000 103 13 H 1S -0.00022 0.00610 0.00003 -0.00045 -0.00003 104 2S 0.01057 -0.00308 0.00002 -0.00096 0.00014 105 14 H 1S 0.00858 -0.00970 -0.00004 0.00137 -0.00079 106 2S 0.02217 -0.01018 -0.00001 0.00160 -0.00142 107 15 C 1S -0.01193 0.00177 0.00003 -0.00237 0.00125 108 2S 0.02847 -0.00344 -0.00002 0.00506 -0.00268 109 2PX 0.00429 -0.01401 -0.00007 0.01014 -0.00550 110 2PY 0.00746 0.01037 0.00009 0.00301 -0.00151 111 2PZ 0.00011 0.00011 -0.02363 0.00000 -0.00001 112 3S 0.01152 -0.01223 -0.00017 0.00568 -0.00316 113 3PX -0.02570 -0.00465 -0.00004 0.00237 -0.00040 114 3PY 0.00559 -0.00272 -0.00005 0.00217 -0.00073 115 3PZ 0.00004 0.00006 -0.01198 0.00000 0.00000 116 4XX -0.00236 0.00216 0.00001 0.00014 -0.00006 117 4YY -0.00094 -0.00113 -0.00001 -0.00030 0.00029 118 4ZZ -0.00023 0.00008 0.00000 -0.00013 0.00001 119 4XY 0.01076 -0.00221 0.00000 0.00028 -0.00032 120 4XZ 0.00002 -0.00001 0.00037 0.00000 0.00000 121 4YZ -0.00002 -0.00001 0.00035 0.00000 0.00000 122 16 O 1S 0.00734 0.00015 0.00001 -0.00023 -0.00030 123 2S -0.01381 0.00002 -0.00003 0.00057 0.00073 124 2PX -0.10265 -0.00774 -0.00017 0.00219 0.00234 125 2PY 0.03935 -0.01425 -0.00003 -0.00196 0.00024 126 2PZ 0.00029 0.00010 -0.02358 -0.00001 0.00001 127 3S -0.02055 0.00491 0.00000 0.00157 0.00089 128 3PX -0.06890 -0.00355 -0.00011 0.00095 0.00195 129 3PY 0.02506 -0.00726 0.00000 -0.00107 0.00012 130 3PZ 0.00020 0.00006 -0.01428 -0.00001 0.00001 131 4XX -0.00148 -0.00045 0.00000 -0.00005 0.00001 132 4YY 0.00298 -0.00033 0.00000 -0.00008 -0.00003 133 4ZZ 0.00000 0.00011 0.00000 -0.00006 0.00002 134 4XY -0.00352 -0.00055 -0.00001 0.00034 -0.00005 135 4XZ 0.00000 0.00000 0.00020 0.00000 0.00000 136 4YZ 0.00002 0.00001 -0.00174 0.00000 0.00000 61 62 63 64 65 61 4ZZ 0.00106 62 4XY 0.00006 0.00088 63 4XZ 0.00000 0.00000 0.00031 64 4YZ 0.00001 0.00000 -0.00004 0.00183 65 7 H 1S 0.00803 0.00082 0.00026 0.01367 0.21127 66 2S 0.00608 0.00066 0.00010 0.01230 0.15343 67 8 H 1S 0.00787 0.00082 -0.00024 -0.01372 -0.01780 68 2S 0.00594 0.00066 -0.00009 -0.01233 -0.03956 69 9 C 1S 0.00202 0.00522 0.00002 -0.00002 0.00662 70 2S -0.00493 -0.00979 -0.00003 0.00003 -0.01944 71 2PX -0.00438 -0.00779 -0.00003 0.00005 -0.01700 72 2PY 0.00526 0.00436 0.00004 -0.00003 0.02098 73 2PZ 0.00008 0.00004 -0.00743 0.00986 0.01769 74 3S -0.00363 -0.01089 -0.00003 0.00001 -0.01394 75 3PX -0.00195 -0.00252 -0.00001 0.00003 -0.01267 76 3PY 0.00241 0.00246 0.00002 -0.00001 0.01187 77 3PZ 0.00004 0.00003 -0.00404 0.00534 0.01437 78 4XX -0.00037 0.00043 0.00000 0.00000 -0.00216 79 4YY 0.00041 -0.00011 0.00000 -0.00001 0.00400 80 4ZZ 0.00023 0.00001 0.00000 0.00001 0.00070 81 4XY 0.00001 0.00034 0.00000 0.00000 -0.00223 82 4XZ 0.00000 0.00000 0.00001 -0.00039 -0.00377 83 4YZ 0.00001 0.00000 -0.00039 0.00125 0.00658 84 10 H 1S 0.00070 -0.00223 -0.00377 0.00658 0.02623 85 2S 0.00228 0.00000 -0.00261 0.00727 0.04568 86 11 H 1S 0.00062 -0.00226 0.00375 -0.00655 -0.01559 87 2S 0.00220 -0.00002 0.00261 -0.00726 -0.01576 88 12 N 1S 0.00005 0.00004 0.00000 0.00000 0.00036 89 2S -0.00019 -0.00016 0.00000 0.00001 -0.00127 90 2PX 0.00028 -0.00026 0.00000 0.00001 0.00120 91 2PY -0.00057 -0.00026 0.00000 0.00000 -0.00136 92 2PZ -0.00002 -0.00001 0.00166 -0.00200 -0.00856 93 3S -0.00052 -0.00072 -0.00001 0.00002 -0.00318 94 3PX 0.00045 -0.00038 0.00000 0.00000 0.00358 95 3PY -0.00036 -0.00003 0.00000 0.00000 -0.00112 96 3PZ -0.00002 -0.00001 0.00153 -0.00161 -0.00717 97 4XX -0.00001 0.00014 0.00000 0.00000 -0.00023 98 4YY 0.00001 -0.00009 0.00000 0.00000 0.00022 99 4ZZ -0.00001 -0.00001 0.00000 0.00000 -0.00012 100 4XY 0.00000 -0.00001 0.00000 0.00000 0.00002 101 4XZ 0.00000 0.00000 -0.00005 0.00009 0.00049 102 4YZ 0.00000 0.00000 0.00001 0.00001 -0.00009 103 13 H 1S -0.00018 -0.00045 0.00000 0.00000 0.00038 104 2S 0.00046 -0.00039 0.00000 0.00000 0.00468 105 14 H 1S -0.00007 0.00043 0.00000 -0.00001 -0.00078 106 2S 0.00020 0.00053 0.00000 -0.00001 0.00121 107 15 C 1S 0.00035 -0.00066 0.00000 0.00000 0.00313 108 2S -0.00079 0.00148 0.00000 -0.00001 -0.00697 109 2PX -0.00254 0.00130 0.00000 -0.00001 -0.01609 110 2PY -0.00043 0.00016 0.00000 0.00000 -0.00392 111 2PZ 0.00001 0.00001 -0.00142 0.00109 0.00787 112 3S -0.00132 0.00307 0.00001 0.00001 -0.01349 113 3PX -0.00097 0.00179 0.00000 0.00000 -0.00956 114 3PY -0.00069 0.00157 0.00000 0.00000 -0.00746 115 3PZ 0.00000 0.00000 -0.00053 0.00012 0.00328 116 4XX -0.00018 -0.00049 0.00000 0.00000 -0.00056 117 4YY 0.00014 0.00017 0.00000 0.00000 0.00061 118 4ZZ 0.00002 -0.00001 0.00000 0.00000 0.00023 119 4XY 0.00008 -0.00013 0.00000 0.00000 0.00055 120 4XZ 0.00000 0.00000 -0.00023 0.00027 0.00040 121 4YZ 0.00000 0.00000 -0.00001 0.00024 0.00051 122 16 O 1S -0.00002 -0.00020 0.00000 0.00000 0.00216 123 2S 0.00010 0.00055 0.00000 0.00000 -0.00413 124 2PX -0.00159 0.00364 0.00000 0.00002 -0.01251 125 2PY 0.00084 0.00047 0.00001 -0.00001 0.00702 126 2PZ 0.00001 0.00000 -0.00100 -0.00093 0.00445 127 3S -0.00037 0.00119 0.00000 0.00000 -0.00988 128 3PX -0.00097 0.00246 0.00000 0.00001 -0.00794 129 3PY 0.00043 0.00035 0.00000 -0.00001 0.00353 130 3PZ 0.00000 0.00000 -0.00057 -0.00083 0.00217 131 4XX 0.00003 -0.00005 0.00000 0.00000 0.00054 132 4YY 0.00002 0.00000 0.00000 0.00000 0.00016 133 4ZZ 0.00002 -0.00004 0.00000 0.00000 0.00019 134 4XY -0.00013 0.00020 0.00000 0.00000 -0.00095 135 4XZ 0.00000 0.00000 -0.00003 -0.00004 -0.00037 136 4YZ 0.00000 0.00000 -0.00008 -0.00001 0.00047 66 67 68 69 70 66 2S 0.13205 67 8 H 1S -0.03958 0.21129 68 2S -0.04101 0.15347 0.13222 69 9 C 1S 0.00978 0.00662 0.00981 2.05151 70 2S -0.02186 -0.01944 -0.02191 -0.05271 0.30316 71 2PX -0.01947 -0.01707 -0.01952 -0.00004 0.00695 72 2PY 0.05104 0.02111 0.05134 -0.00357 0.00125 73 2PZ 0.03828 -0.01753 -0.03789 0.00000 -0.00001 74 3S -0.02736 -0.01385 -0.02748 -0.20405 0.30370 75 3PX -0.00343 -0.01279 -0.00353 0.01253 -0.01942 76 3PY 0.02861 0.01195 0.02876 0.00561 -0.00363 77 3PZ 0.02236 -0.01427 -0.02212 0.00003 -0.00004 78 4XX -0.00324 -0.00216 -0.00324 -0.01522 -0.00613 79 4YY 0.00308 0.00407 0.00317 -0.01695 -0.00285 80 4ZZ 0.00228 0.00062 0.00220 -0.01842 0.00075 81 4XY -0.00001 -0.00225 -0.00002 -0.00018 0.00026 82 4XZ -0.00261 0.00375 0.00261 0.00000 0.00000 83 4YZ 0.00727 -0.00655 -0.00726 0.00001 -0.00001 84 10 H 1S 0.04568 -0.01559 -0.01577 -0.05272 0.10118 85 2S 0.06229 -0.01579 -0.01774 -0.00445 0.01841 86 11 H 1S -0.01578 0.02622 0.04567 -0.05273 0.10119 87 2S -0.01773 0.04567 0.06236 -0.00445 0.01839 88 12 N 1S -0.00182 0.00037 -0.00182 -0.00596 0.01134 89 2S 0.00344 -0.00131 0.00342 0.01187 -0.02351 90 2PX 0.00604 0.00115 0.00601 0.01907 -0.03759 91 2PY -0.00982 -0.00137 -0.00991 -0.00426 0.00897 92 2PZ -0.00478 0.00851 0.00463 0.00002 0.00001 93 3S 0.01333 -0.00318 0.01346 0.03648 -0.06115 94 3PX 0.00666 0.00361 0.00672 0.01495 -0.02729 95 3PY -0.00777 -0.00116 -0.00786 -0.00686 0.01004 96 3PZ -0.00154 0.00712 0.00141 0.00002 0.00001 97 4XX -0.00016 -0.00022 -0.00015 -0.00221 0.00404 98 4YY -0.00055 0.00021 -0.00056 0.00068 -0.00131 99 4ZZ -0.00017 -0.00013 -0.00018 -0.00086 0.00096 100 4XY 0.00024 0.00002 0.00024 -0.00035 0.00069 101 4XZ 0.00024 -0.00049 -0.00024 0.00000 0.00000 102 4YZ 0.00039 0.00009 -0.00039 0.00000 0.00000 103 13 H 1S -0.00432 0.00036 -0.00438 0.00334 -0.00623 104 2S -0.00161 0.00472 -0.00163 -0.00111 0.00187 105 14 H 1S -0.00010 -0.00076 -0.00006 -0.00872 0.01646 106 2S -0.00278 0.00127 -0.00274 -0.01156 0.02195 107 15 C 1S 0.00494 0.00313 0.00494 0.01256 -0.02478 108 2S -0.01160 -0.00693 -0.01160 -0.02502 0.04411 109 2PX -0.01576 -0.01605 -0.01571 -0.05495 0.10702 110 2PY 0.00148 -0.00390 0.00149 -0.02478 0.04621 111 2PZ -0.00866 -0.00783 0.00868 -0.00006 0.00010 112 3S -0.01376 -0.01366 -0.01397 0.00335 0.01291 113 3PX 0.00253 -0.00954 0.00262 0.01658 -0.01250 114 3PY -0.00374 -0.00751 -0.00381 -0.00453 0.00969 115 3PZ -0.00733 -0.00326 0.00735 0.00001 -0.00002 116 4XX -0.00133 -0.00056 -0.00133 -0.00559 0.00923 117 4YY 0.00183 0.00062 0.00185 0.00196 -0.00475 118 4ZZ 0.00025 0.00022 0.00024 0.00065 -0.00186 119 4XY -0.00220 0.00057 -0.00221 -0.00689 0.01193 120 4XZ 0.00105 -0.00040 -0.00104 -0.00001 0.00002 121 4YZ 0.00266 -0.00051 -0.00266 0.00000 0.00001 122 16 O 1S -0.00289 0.00216 -0.00291 -0.00214 0.00453 123 2S 0.00615 -0.00415 0.00619 0.00574 -0.01159 124 2PX 0.02813 -0.01257 0.02841 0.02946 -0.04840 125 2PY -0.01001 0.00707 -0.01012 0.00918 -0.02006 126 2PZ -0.02854 -0.00438 0.02862 0.00002 -0.00010 127 3S 0.00977 -0.00989 0.00986 0.00038 -0.00271 128 3PX 0.02074 -0.00800 0.02092 0.02039 -0.03676 129 3PY -0.00576 0.00358 -0.00581 0.00369 -0.00847 130 3PZ -0.01992 -0.00213 0.01998 0.00002 -0.00006 131 4XX 0.00046 0.00054 0.00046 0.00005 0.00014 132 4YY -0.00114 0.00016 -0.00115 0.00079 -0.00124 133 4ZZ 0.00008 0.00018 0.00008 -0.00009 -0.00011 134 4XY 0.00058 -0.00096 0.00059 -0.00020 0.00029 135 4XZ -0.00056 0.00037 0.00056 0.00000 0.00000 136 4YZ -0.00145 -0.00047 0.00145 0.00000 0.00000 71 72 73 74 75 71 2PX 0.38554 72 2PY 0.00477 0.40180 73 2PZ 0.00003 -0.00007 0.41150 74 3S -0.06591 -0.02386 -0.00023 0.42618 75 3PX 0.17555 -0.00524 0.00015 -0.10019 0.12217 76 3PY 0.02112 0.19152 -0.00005 -0.04808 0.01831 77 3PZ 0.00008 -0.00004 0.20299 -0.00029 0.00020 78 4XX -0.00817 -0.01558 -0.00005 -0.00457 -0.00270 79 4YY 0.00538 0.00383 -0.00014 -0.00393 0.00368 80 4ZZ 0.00337 0.01842 0.00021 0.00126 0.00082 81 4XY -0.01477 0.00391 0.00002 0.00004 -0.00456 82 4XZ -0.00004 0.00002 0.00056 0.00001 -0.00001 83 4YZ 0.00002 -0.00014 0.02461 -0.00003 0.00002 84 10 H 1S 0.02556 0.15572 0.21575 0.08981 0.00262 85 2S 0.02205 0.12387 0.17739 0.00002 0.01567 86 11 H 1S 0.02545 0.15721 -0.21471 0.08996 0.00242 87 2S 0.02193 0.12504 -0.17647 0.00004 0.01558 88 12 N 1S -0.02390 -0.00283 -0.00003 0.02935 -0.01164 89 2S 0.05342 0.00486 0.00009 -0.06147 0.02613 90 2PX 0.07055 0.01366 0.00014 -0.11254 0.05053 91 2PY -0.03102 -0.02245 0.00001 0.02928 -0.03062 92 2PZ 0.00006 0.00009 -0.04622 -0.00036 -0.00013 93 3S 0.16364 0.03109 0.00011 -0.18164 0.09953 94 3PX 0.05478 0.01481 0.00002 -0.06931 0.03184 95 3PY -0.04065 -0.02702 0.00002 0.04083 -0.03480 96 3PZ 0.00005 0.00007 -0.04009 -0.00029 -0.00011 97 4XX -0.01267 -0.00231 -0.00002 0.00763 -0.00649 98 4YY 0.00451 0.00061 0.00001 -0.00074 0.00146 99 4ZZ -0.00098 -0.00022 0.00001 0.00216 -0.00049 100 4XY -0.00013 0.00104 0.00000 0.00232 -0.00126 101 4XZ -0.00001 -0.00001 0.00237 0.00001 -0.00001 102 4YZ 0.00000 0.00000 0.00059 0.00000 0.00000 103 13 H 1S 0.01345 -0.00529 0.00004 -0.00733 -0.00272 104 2S 0.00121 0.00944 -0.00001 0.01772 -0.00703 105 14 H 1S -0.03708 -0.00455 -0.00007 0.04599 -0.02475 106 2S -0.07305 -0.01758 -0.00014 0.07377 -0.04890 107 15 C 1S 0.06758 0.03476 0.00009 0.00726 0.00258 108 2S -0.14360 -0.07642 -0.00022 0.00795 -0.02359 109 2PX -0.25149 -0.13244 -0.00040 0.12665 -0.10589 110 2PY -0.12293 -0.05203 -0.00019 0.08437 -0.08977 111 2PZ -0.00032 -0.00018 0.04135 0.00023 -0.00023 112 3S -0.14899 -0.09266 0.00002 -0.01152 -0.02121 113 3PX -0.01630 -0.00982 -0.00006 -0.08787 0.03292 114 3PY -0.05636 -0.01281 0.00003 0.00126 -0.01256 115 3PZ -0.00007 -0.00004 0.00546 -0.00002 -0.00002 116 4XX -0.00083 -0.01015 -0.00002 0.01591 -0.00400 117 4YY 0.00823 0.01238 0.00000 -0.01063 0.00530 118 4ZZ 0.00258 0.00182 0.00004 0.00189 -0.00169 119 4XY -0.02051 -0.00156 -0.00004 0.03200 -0.01577 120 4XZ -0.00003 -0.00002 0.01153 0.00004 -0.00001 121 4YZ -0.00001 0.00000 0.00711 -0.00002 -0.00001 122 16 O 1S -0.00540 -0.00909 -0.00001 0.00202 0.00133 123 2S 0.01836 0.02348 0.00004 -0.01106 0.00581 124 2PX 0.09213 0.07070 0.00017 -0.31214 0.14804 125 2PY 0.03396 0.02976 0.00007 -0.05342 0.06245 126 2PZ 0.00014 0.00010 -0.03359 0.00005 0.00017 127 3S -0.00435 0.03545 0.00001 0.00539 -0.01899 128 3PX 0.07576 0.06209 0.00015 -0.21613 0.10314 129 3PY 0.01305 0.02057 0.00002 -0.02475 0.02955 130 3PZ 0.00011 0.00009 -0.02986 0.00005 0.00012 131 4XX 0.00091 -0.00101 0.00000 -0.00073 0.00050 132 4YY 0.00199 0.00004 0.00000 -0.00386 0.00439 133 4ZZ 0.00115 0.00053 0.00001 0.00087 -0.00039 134 4XY -0.00235 -0.00045 0.00000 -0.00992 0.00367 135 4XZ 0.00000 0.00000 0.00054 -0.00001 0.00000 136 4YZ 0.00000 0.00000 -0.00063 0.00000 0.00001 76 77 78 79 80 76 3PY 0.10244 77 3PZ 0.00001 0.10158 78 4XX -0.00722 -0.00003 0.00149 79 4YY 0.00237 -0.00006 -0.00031 0.00060 80 4ZZ 0.00859 0.00010 -0.00075 0.00040 0.00106 81 4XY 0.00160 0.00001 0.00016 -0.00017 0.00006 82 4XZ 0.00001 0.00006 0.00000 0.00000 0.00000 83 4YZ -0.00006 0.01233 0.00000 -0.00001 0.00001 84 10 H 1S 0.07371 0.10684 -0.00868 0.00146 0.00803 85 2S 0.06148 0.08693 -0.00633 0.00223 0.00608 86 11 H 1S 0.07442 -0.10633 -0.00867 0.00163 0.00787 87 2S 0.06199 -0.08642 -0.00633 0.00238 0.00593 88 12 N 1S -0.00960 -0.00003 -0.00132 -0.00010 -0.00008 89 2S 0.01961 0.00008 0.00228 0.00024 0.00011 90 2PX 0.02959 0.00014 0.00555 -0.00087 -0.00092 91 2PY -0.01769 0.00003 -0.00224 0.00094 -0.00097 92 2PZ 0.00055 -0.03621 0.00002 0.00002 -0.00003 93 3S 0.06002 0.00020 0.00050 0.00260 0.00158 94 3PX 0.02149 0.00006 0.00223 -0.00017 0.00001 95 3PY -0.02157 0.00000 -0.00020 -0.00042 -0.00126 96 3PZ 0.00048 -0.03141 0.00001 0.00002 -0.00002 97 4XX -0.00186 -0.00001 0.00030 -0.00027 -0.00016 98 4YY -0.00036 0.00000 -0.00015 0.00018 0.00006 99 4ZZ -0.00066 0.00001 -0.00013 0.00001 0.00001 100 4XY 0.00040 0.00000 -0.00026 0.00003 0.00011 101 4XZ 0.00000 0.00116 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00021 0.00000 0.00000 0.00000 103 13 H 1S -0.00216 0.00004 -0.00068 0.00087 -0.00024 104 2S -0.00334 -0.00003 -0.00153 0.00081 0.00056 105 14 H 1S -0.00850 -0.00006 -0.00121 -0.00020 0.00041 106 2S -0.02239 -0.00013 0.00045 -0.00152 -0.00071 107 15 C 1S 0.01279 0.00002 -0.00532 0.00044 0.00240 108 2S -0.03511 -0.00010 0.01037 -0.00224 -0.00574 109 2PX -0.06360 -0.00015 0.00533 -0.00409 -0.00726 110 2PY -0.01751 -0.00014 0.00840 -0.00765 -0.00387 111 2PZ -0.00015 0.02132 0.00002 -0.00001 -0.00001 112 3S -0.04253 0.00005 0.00888 -0.00259 -0.00626 113 3PX 0.01836 0.00008 0.00204 0.00054 -0.00131 114 3PY -0.00447 0.00004 0.00271 -0.00114 -0.00135 115 3PZ -0.00007 0.00404 0.00001 0.00000 -0.00001 116 4XX -0.00568 -0.00002 0.00019 -0.00040 -0.00035 117 4YY 0.00719 0.00001 -0.00055 0.00046 0.00059 118 4ZZ 0.00044 0.00001 -0.00040 -0.00003 0.00018 119 4XY -0.00780 -0.00004 -0.00015 -0.00037 -0.00002 120 4XZ -0.00003 0.00606 0.00000 -0.00001 0.00001 121 4YZ 0.00003 0.00255 0.00000 0.00000 0.00001 122 16 O 1S -0.00538 -0.00002 -0.00042 -0.00055 -0.00051 123 2S 0.01097 0.00005 0.00021 0.00149 0.00125 124 2PX 0.11591 0.00047 -0.00267 0.00598 0.00231 125 2PY -0.00291 0.00001 -0.00279 0.00549 0.00141 126 2PZ -0.00034 -0.00642 0.00001 0.00004 -0.00005 127 3S 0.02273 0.00005 0.00118 -0.00042 0.00154 128 3PX 0.08607 0.00033 -0.00241 0.00415 0.00231 129 3PY 0.00023 -0.00001 -0.00155 0.00271 0.00090 130 3PZ -0.00024 -0.00741 0.00001 0.00003 -0.00003 131 4XX 0.00010 0.00000 -0.00011 0.00002 -0.00002 132 4YY -0.00110 0.00000 -0.00001 0.00031 -0.00002 133 4ZZ 0.00018 0.00000 -0.00010 -0.00003 0.00005 134 4XY 0.00291 0.00001 0.00005 0.00016 -0.00009 135 4XZ 0.00000 0.00035 0.00000 0.00000 0.00000 136 4YZ -0.00002 0.00016 0.00000 0.00000 0.00000 81 82 83 84 85 81 4XY 0.00088 82 4XZ 0.00000 0.00031 83 4YZ 0.00000 -0.00004 0.00183 84 10 H 1S 0.00082 0.00026 0.01367 0.21128 85 2S 0.00066 0.00010 0.01230 0.15348 0.13212 86 11 H 1S 0.00082 -0.00024 -0.01372 -0.01780 -0.03958 87 2S 0.00066 -0.00009 -0.01233 -0.03956 -0.04101 88 12 N 1S 0.00094 0.00000 0.00000 0.00211 -0.00144 89 2S -0.00206 0.00000 0.00001 -0.00454 0.00274 90 2PX -0.00367 0.00001 0.00001 -0.00867 0.00023 91 2PY 0.00055 0.00000 0.00001 -0.00587 -0.00482 92 2PZ 0.00000 -0.00674 -0.00358 -0.03168 -0.00710 93 3S -0.00520 -0.00001 0.00000 -0.00152 0.01702 94 3PX -0.00299 0.00000 0.00000 -0.00343 0.00272 95 3PY 0.00057 0.00000 0.00001 -0.00884 -0.00982 96 3PZ 0.00000 -0.00487 -0.00245 -0.02544 -0.00258 97 4XX 0.00049 0.00000 0.00000 -0.00025 -0.00131 98 4YY -0.00015 0.00000 0.00000 0.00018 0.00057 99 4ZZ 0.00005 0.00000 0.00000 0.00026 -0.00008 100 4XY -0.00004 0.00000 0.00000 0.00069 0.00042 101 4XZ 0.00000 -0.00016 0.00007 0.00099 0.00066 102 4YZ 0.00000 0.00013 0.00014 0.00060 0.00091 103 13 H 1S -0.00092 0.00000 0.00001 -0.00306 0.00039 104 2S -0.00020 0.00000 0.00000 0.00531 0.00462 105 14 H 1S 0.00188 0.00000 -0.00001 0.00346 -0.00079 106 2S 0.00206 0.00000 -0.00001 -0.00300 -0.00909 107 15 C 1S -0.00432 -0.00001 -0.00001 0.00831 0.01184 108 2S 0.00871 0.00002 0.00001 -0.02228 -0.02559 109 2PX 0.01022 0.00002 0.00001 -0.02778 -0.04382 110 2PY -0.00067 0.00002 0.00000 -0.01938 -0.03296 111 2PZ 0.00002 -0.00703 -0.00194 0.00777 -0.00748 112 3S 0.00811 0.00001 0.00003 -0.03923 -0.02932 113 3PX 0.00307 0.00001 0.00000 -0.00889 0.00114 114 3PY 0.00306 0.00001 0.00001 -0.00528 -0.00607 115 3PZ 0.00001 -0.00351 -0.00211 -0.00447 -0.01279 116 4XX -0.00041 0.00000 0.00000 -0.00106 -0.00312 117 4YY -0.00002 0.00000 0.00000 0.00377 0.00423 118 4ZZ -0.00036 0.00000 0.00000 0.00016 0.00028 119 4XY 0.00057 0.00000 0.00000 0.00252 -0.00127 120 4XZ 0.00000 0.00030 0.00076 0.00641 0.00486 121 4YZ 0.00000 0.00010 0.00080 0.00450 0.00634 122 16 O 1S -0.00047 0.00000 0.00000 -0.00217 -0.00097 123 2S 0.00065 0.00000 0.00000 0.00608 0.00390 124 2PX 0.00435 0.00001 0.00000 0.01832 0.03846 125 2PY 0.00477 0.00001 0.00001 0.01434 0.02394 126 2PZ 0.00001 -0.00613 -0.00868 -0.03472 -0.06376 127 3S 0.00005 0.00001 -0.00001 0.00938 0.00093 128 3PX 0.00229 0.00001 -0.00001 0.01697 0.02974 129 3PY 0.00263 0.00000 0.00000 0.00971 0.01372 130 3PZ 0.00000 -0.00365 -0.00616 -0.02657 -0.04599 131 4XX -0.00009 0.00000 0.00000 -0.00024 -0.00003 132 4YY 0.00033 0.00000 0.00000 0.00019 0.00094 133 4ZZ -0.00014 0.00000 0.00000 0.00019 0.00014 134 4XY 0.00047 0.00000 0.00000 -0.00004 0.00045 135 4XZ 0.00000 -0.00003 -0.00005 0.00009 -0.00031 136 4YZ 0.00000 -0.00046 -0.00045 -0.00146 -0.00311 86 87 88 89 90 86 11 H 1S 0.21128 87 2S 0.15341 0.13215 88 12 N 1S 0.00214 -0.00141 2.05769 89 2S -0.00464 0.00265 -0.11257 0.38164 90 2PX -0.00883 0.00008 -0.00207 -0.00017 0.48571 91 2PY -0.00593 -0.00480 0.00277 -0.00482 0.00503 92 2PZ 0.03154 0.00669 -0.00001 0.00002 -0.00017 93 3S -0.00155 0.01704 -0.20578 0.44890 0.06872 94 3PX -0.00343 0.00274 -0.00600 0.01043 0.26001 95 3PY -0.00894 -0.00988 0.00445 -0.00929 -0.01547 96 3PZ 0.02533 0.00224 -0.00001 0.00003 -0.00026 97 4XX -0.00024 -0.00130 -0.01961 0.00539 -0.01594 98 4YY 0.00017 0.00056 -0.02078 0.00788 0.00350 99 4ZZ 0.00025 -0.00010 -0.00871 -0.01737 -0.00053 100 4XY 0.00070 0.00042 -0.00193 0.00441 -0.01333 101 4XZ -0.00099 -0.00066 -0.00001 0.00003 -0.00003 102 4YZ -0.00060 -0.00091 0.00000 0.00001 -0.00001 103 13 H 1S -0.00311 0.00038 -0.05364 0.11313 0.03910 104 2S 0.00537 0.00468 0.00052 -0.00362 0.01833 105 14 H 1S 0.00353 -0.00072 -0.05343 0.11472 -0.26493 106 2S -0.00289 -0.00901 0.00207 -0.00609 -0.14687 107 15 C 1S 0.00831 0.01182 0.01376 -0.02766 -0.05906 108 2S -0.02227 -0.02555 -0.02613 0.05102 0.12642 109 2PX -0.02775 -0.04372 0.05527 -0.11618 -0.18838 110 2PY -0.01943 -0.03310 -0.04059 0.08313 0.16177 111 2PZ -0.00783 0.00738 0.00001 -0.00003 -0.00020 112 3S -0.03953 -0.02953 0.01344 -0.03292 0.02440 113 3PX -0.00884 0.00125 -0.01578 0.03341 0.01783 114 3PY -0.00535 -0.00615 0.01049 -0.02243 0.01582 115 3PZ 0.00442 0.01278 -0.00001 0.00002 -0.00003 116 4XX -0.00108 -0.00314 -0.00228 0.00535 -0.01007 117 4YY 0.00381 0.00428 -0.00049 0.00154 0.00663 118 4ZZ 0.00012 0.00024 0.00267 -0.00545 -0.00849 119 4XY 0.00255 -0.00125 0.01030 -0.02179 -0.02195 120 4XZ -0.00638 -0.00483 0.00000 0.00000 0.00000 121 4YZ -0.00448 -0.00635 0.00001 -0.00001 -0.00003 122 16 O 1S -0.00218 -0.00098 -0.00249 0.00428 0.00016 123 2S 0.00611 0.00393 0.00563 -0.00931 -0.00406 124 2PX 0.01842 0.03868 -0.03376 0.07177 0.04607 125 2PY 0.01440 0.02400 0.01763 -0.03897 -0.03391 126 2PZ 0.03466 0.06395 -0.00001 0.00000 0.00015 127 3S 0.00947 0.00097 0.00363 -0.00369 0.02714 128 3PX 0.01705 0.02988 -0.02407 0.05136 0.03957 129 3PY 0.00977 0.01376 0.00927 -0.02071 -0.00959 130 3PZ 0.02653 0.04612 -0.00001 0.00000 0.00015 131 4XX -0.00025 -0.00003 -0.00019 0.00032 -0.00303 132 4YY 0.00018 0.00094 -0.00001 -0.00054 0.00056 133 4ZZ 0.00019 0.00014 -0.00015 0.00026 -0.00098 134 4XY -0.00004 0.00046 0.00013 -0.00003 -0.00314 135 4XZ -0.00009 0.00032 0.00000 0.00000 0.00000 136 4YZ 0.00145 0.00311 0.00000 0.00000 0.00000 91 92 93 94 95 91 2PY 0.48585 92 2PZ -0.00004 0.67315 93 3S -0.05595 0.00011 0.61930 94 3PX -0.00040 -0.00028 0.05972 0.14308 95 3PY 0.24540 -0.00012 -0.05241 -0.01064 0.12902 96 3PZ -0.00008 0.55434 0.00010 -0.00030 -0.00012 97 4XX -0.01090 -0.00002 0.00248 -0.00885 -0.00409 98 4YY 0.02094 0.00001 0.00628 0.00148 0.01007 99 4ZZ -0.00059 -0.00001 -0.01917 -0.00062 -0.00009 100 4XY 0.00387 -0.00001 0.00459 -0.00642 0.00239 101 4XZ -0.00001 0.00506 0.00002 -0.00002 0.00000 102 4YZ 0.00000 -0.00137 0.00001 -0.00001 0.00000 103 13 H 1S 0.28187 0.00007 0.10456 0.02138 0.13865 104 2S 0.15681 0.00007 -0.03318 0.00601 0.07875 105 14 H 1S -0.10348 -0.00030 0.10416 -0.13823 -0.04265 106 2S -0.03735 -0.00015 -0.05121 -0.07999 -0.00551 107 15 C 1S 0.04743 -0.00002 -0.00552 -0.01592 0.02867 108 2S -0.10380 0.00004 0.01319 0.04009 -0.05435 109 2PX 0.16408 -0.00019 -0.18661 -0.11249 0.10094 110 2PY -0.11295 -0.00006 0.10192 0.09958 -0.03782 111 2PZ -0.00001 0.17912 -0.00003 -0.00010 0.00002 112 3S -0.04446 0.00013 -0.07497 -0.00845 -0.01930 113 3PX -0.01039 0.00005 0.08477 0.00935 -0.01603 114 3PY -0.00161 -0.00009 -0.03754 0.00239 0.00046 115 3PZ -0.00003 0.06084 0.00007 0.00000 -0.00002 116 4XX -0.01329 0.00002 0.00403 -0.00447 -0.00465 117 4YY 0.01495 -0.00001 0.00528 0.00401 0.00556 118 4ZZ 0.00589 0.00000 -0.00500 -0.00322 0.00368 119 4XY 0.01524 -0.00002 -0.04556 -0.01424 0.01148 120 4XZ 0.00000 -0.02276 -0.00003 0.00000 0.00001 121 4YZ 0.00001 0.03055 -0.00003 -0.00004 0.00000 122 16 O 1S -0.01095 -0.00001 0.00727 -0.00374 -0.00613 123 2S 0.02614 0.00004 -0.01916 0.00210 0.01065 124 2PX -0.06826 0.00013 0.29706 0.03718 -0.08103 125 2PY 0.05392 0.00017 -0.10110 -0.05198 0.00984 126 2PZ 0.00003 -0.17249 0.00020 0.00024 -0.00001 127 3S 0.03569 -0.00001 0.00115 0.02889 0.02019 128 3PX -0.06099 0.00009 0.21145 0.03167 -0.06305 129 3PY 0.03983 0.00014 -0.05579 -0.02359 0.01113 130 3PZ 0.00002 -0.14788 0.00015 0.00020 0.00000 131 4XX -0.00108 0.00001 0.00251 -0.00117 -0.00056 132 4YY -0.00110 0.00001 -0.00439 -0.00224 -0.00172 133 4ZZ -0.00033 0.00000 0.00093 -0.00012 0.00004 134 4XY -0.00038 0.00000 0.00682 -0.00173 -0.00170 135 4XZ 0.00000 -0.00237 0.00001 0.00000 0.00000 136 4YZ 0.00000 -0.00264 0.00000 0.00001 0.00000 96 97 98 99 100 96 3PZ 0.46073 97 4XX -0.00001 0.00147 98 4YY 0.00001 -0.00049 0.00164 99 4ZZ -0.00001 -0.00013 -0.00029 0.00090 100 4XY 0.00000 0.00038 0.00002 -0.00016 0.00059 101 4XZ 0.00358 0.00000 0.00000 0.00000 0.00000 102 4YZ -0.00040 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00003 -0.00617 0.01590 -0.00557 0.00229 104 2S 0.00004 -0.00466 0.00859 -0.00029 0.00003 105 14 H 1S -0.00016 0.01352 -0.00421 -0.00468 0.00788 106 2S -0.00008 0.00770 -0.00326 0.00023 0.00364 107 15 C 1S 0.00001 -0.00357 -0.00129 0.00166 0.00507 108 2S -0.00001 0.00531 0.00054 -0.00336 -0.00939 109 2PX -0.00012 0.00928 -0.00370 0.00483 0.00538 110 2PY -0.00004 0.00612 -0.01031 -0.00397 -0.00042 111 2PZ 0.11613 0.00000 0.00000 0.00000 0.00000 112 3S 0.00010 0.00477 -0.00223 0.00066 -0.00481 113 3PX 0.00005 0.00075 -0.00189 -0.00125 -0.00016 114 3PY -0.00007 0.00127 -0.00083 0.00082 -0.00147 115 3PZ 0.03278 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00002 0.00095 -0.00091 -0.00021 0.00048 117 4YY -0.00002 -0.00087 0.00099 -0.00003 -0.00008 118 4ZZ 0.00000 -0.00011 -0.00025 0.00028 0.00056 119 4XY -0.00002 0.00060 0.00054 0.00081 0.00014 120 4XZ -0.01840 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.02776 0.00000 0.00000 0.00000 0.00000 122 16 O 1S -0.00001 0.00005 -0.00156 -0.00047 0.00037 123 2S 0.00003 -0.00010 0.00327 0.00115 -0.00065 124 2PX 0.00012 -0.00250 -0.00827 -0.00139 0.00122 125 2PY 0.00016 -0.00484 0.01267 0.00063 -0.00680 126 2PZ -0.19004 -0.00001 0.00001 0.00000 0.00000 127 3S -0.00001 0.00065 0.00053 0.00124 0.00098 128 3PX 0.00008 -0.00201 -0.00623 -0.00098 0.00085 129 3PY 0.00013 -0.00296 0.00715 0.00025 -0.00370 130 3PZ -0.15328 -0.00001 0.00000 0.00000 0.00000 131 4XX 0.00001 0.00007 -0.00026 0.00000 0.00020 132 4YY 0.00001 -0.00024 0.00075 -0.00006 -0.00061 133 4ZZ -0.00001 -0.00001 -0.00011 -0.00001 0.00013 134 4XY 0.00000 0.00016 -0.00040 0.00006 0.00011 135 4XZ -0.00237 0.00000 0.00000 0.00000 0.00000 136 4YZ -0.00514 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4XZ 0.00014 102 4YZ -0.00011 0.00013 103 13 H 1S 0.00000 0.00000 0.20375 104 2S -0.00001 0.00000 0.09601 0.06109 105 14 H 1S 0.00003 0.00001 -0.04624 -0.04513 0.20121 106 2S 0.00001 0.00000 -0.03542 -0.01698 0.08987 107 15 C 1S 0.00000 0.00000 0.01238 0.00524 0.01213 108 2S 0.00000 0.00000 -0.03143 -0.01489 -0.02753 109 2PX 0.00000 0.00000 0.02825 0.01393 0.05017 110 2PY 0.00000 0.00000 -0.04505 -0.06148 -0.01992 111 2PZ 0.00595 -0.00568 -0.00002 -0.00002 0.00002 112 3S 0.00000 0.00000 -0.03537 -0.01135 -0.00872 113 3PX 0.00000 0.00000 -0.00165 -0.01869 0.00343 114 3PY 0.00000 0.00000 -0.00842 -0.00212 -0.01203 115 3PZ 0.00288 -0.00310 -0.00001 -0.00001 0.00000 116 4XX 0.00000 0.00000 -0.00746 -0.00582 0.01058 117 4YY 0.00000 0.00000 0.00998 0.00534 -0.00693 118 4ZZ 0.00000 0.00000 0.00063 0.00043 0.00189 119 4XY 0.00000 0.00000 0.00197 0.00804 0.00293 120 4XZ -0.00016 0.00013 0.00000 0.00000 0.00001 121 4YZ -0.00007 0.00041 0.00000 0.00001 -0.00001 122 16 O 1S 0.00000 0.00000 -0.00460 -0.00088 0.00288 123 2S 0.00000 0.00000 0.01231 0.00459 -0.00592 124 2PX -0.00001 0.00000 -0.03615 -0.07354 0.00544 125 2PY -0.00001 0.00001 0.04202 0.07109 -0.02257 126 2PZ 0.00496 -0.00804 0.00003 0.00003 0.00000 127 3S 0.00000 0.00000 0.01357 -0.00924 -0.01642 128 3PX 0.00000 0.00000 -0.03165 -0.05465 0.00264 129 3PY -0.00001 0.00001 0.02952 0.04228 -0.01856 130 3PZ 0.00293 -0.00522 0.00002 0.00001 0.00000 131 4XX 0.00000 0.00000 -0.00112 -0.00125 0.00201 132 4YY 0.00000 0.00000 0.00103 0.00364 -0.00147 133 4ZZ 0.00000 0.00000 -0.00029 -0.00035 0.00071 134 4XY 0.00000 0.00000 -0.00158 -0.00274 0.00185 135 4XZ 0.00004 -0.00007 0.00000 0.00000 0.00000 136 4YZ 0.00038 -0.00051 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.06326 107 15 C 1S 0.00851 2.05186 108 2S -0.01740 -0.07246 0.36356 109 2PX 0.06910 -0.01020 0.01750 0.40941 110 2PY 0.00907 0.00355 -0.00777 0.02679 0.42279 111 2PZ 0.00006 0.00000 0.00001 0.00011 0.00011 112 3S 0.00697 -0.11601 0.20815 0.10645 -0.00599 113 3PX -0.01995 -0.03172 0.04721 0.05475 -0.00416 114 3PY 0.00166 -0.03999 0.05754 0.04468 0.00447 115 3PZ -0.00001 -0.00006 0.00010 -0.00004 -0.00010 116 4XX 0.00665 -0.01408 -0.00885 0.00335 0.02095 117 4YY -0.00548 -0.01552 -0.00358 -0.00605 -0.01601 118 4ZZ 0.00227 -0.00899 -0.02130 0.00437 0.00541 119 4XY 0.01121 -0.00078 0.00132 0.01679 -0.01156 120 4XZ 0.00001 0.00000 0.00001 0.00001 0.00001 121 4YZ 0.00000 -0.00001 0.00001 0.00001 -0.00002 122 16 O 1S -0.00449 0.01236 -0.01363 0.00712 0.04696 123 2S 0.00811 -0.02251 0.02547 -0.02095 -0.10917 124 2PX -0.08715 -0.01268 0.02267 0.08653 -0.07330 125 2PY -0.03139 -0.10297 0.22968 -0.07539 -0.37925 126 2PZ -0.00007 -0.00010 0.00024 -0.00026 -0.00058 127 3S 0.01277 -0.00886 -0.03916 0.00804 0.00247 128 3PX -0.06149 -0.00184 0.00255 0.03938 -0.03965 129 3PY -0.01941 -0.05853 0.12015 -0.03798 -0.19309 130 3PZ -0.00005 -0.00005 0.00012 -0.00017 -0.00032 131 4XX 0.00040 0.00371 -0.00500 0.00271 0.00356 132 4YY -0.00256 -0.00905 0.02011 -0.00748 -0.02308 133 4ZZ 0.00034 0.00382 -0.00478 -0.00045 0.00378 134 4XY -0.00175 -0.00190 0.00401 0.01226 -0.00487 135 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00001 136 4YZ 0.00000 -0.00001 0.00003 -0.00002 -0.00005 111 112 113 114 115 111 2PZ 0.28505 112 3S 0.00002 0.17717 113 3PX -0.00011 0.04715 0.07092 114 3PY -0.00014 0.04826 0.01559 0.02045 115 3PZ 0.14523 0.00003 -0.00001 -0.00007 0.07666 116 4XX 0.00002 -0.00312 -0.00366 -0.00217 0.00000 117 4YY 0.00000 -0.00653 0.00214 0.00048 0.00001 118 4ZZ -0.00002 -0.00933 -0.00275 -0.00289 -0.00002 119 4XY 0.00002 0.00458 -0.01358 0.00222 0.00000 120 4XZ -0.00761 0.00001 -0.00001 0.00001 -0.00341 121 4YZ -0.01019 0.00003 0.00001 0.00001 -0.00786 122 16 O 1S 0.00004 0.01811 0.00428 -0.00381 0.00000 123 2S -0.00010 -0.05342 -0.00559 0.02713 0.00001 124 2PX -0.00025 0.03465 0.21525 0.01536 0.00002 125 2PY -0.00058 0.14530 0.00203 0.01581 -0.00013 126 2PZ 0.30459 -0.00011 -0.00006 -0.00020 0.18108 127 3S -0.00004 -0.10181 -0.00483 0.03033 0.00000 128 3PX -0.00016 0.01017 0.14303 0.00675 0.00002 129 3PY -0.00033 0.07890 -0.00023 0.00773 -0.00009 130 3PZ 0.18966 -0.00011 -0.00003 -0.00014 0.11563 131 4XX 0.00000 -0.00109 0.00113 -0.00127 0.00000 132 4YY -0.00005 0.01256 0.00043 0.00109 -0.00001 133 4ZZ 0.00004 -0.00219 -0.00085 -0.00129 0.00002 134 4XY -0.00001 0.00533 0.00994 0.00195 0.00000 135 4XZ 0.00250 0.00000 0.00001 0.00000 0.00151 136 4YZ 0.02116 0.00001 -0.00001 -0.00001 0.01192 116 117 118 119 120 116 4XX 0.00268 117 4YY -0.00182 0.00258 118 4ZZ 0.00101 -0.00031 0.00158 119 4XY 0.00014 -0.00046 0.00020 0.00607 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00105 121 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00057 122 16 O 1S 0.00626 -0.01322 0.00432 -0.00324 0.00000 123 2S -0.01396 0.02476 -0.00955 0.00662 0.00000 124 2PX -0.01347 0.01187 -0.00354 -0.05314 -0.00005 125 2PY -0.02126 0.00486 -0.01510 0.01497 0.00000 126 2PZ -0.00004 0.00006 -0.00007 0.00000 0.00030 127 3S -0.01047 0.02780 -0.00610 0.00337 0.00000 128 3PX -0.00861 0.00813 -0.00183 -0.03760 -0.00004 129 3PY -0.01099 0.00180 -0.00743 0.00817 0.00000 130 3PZ -0.00002 0.00004 -0.00004 0.00000 0.00112 131 4XX 0.00050 -0.00054 0.00046 -0.00052 0.00000 132 4YY -0.00125 -0.00006 -0.00121 0.00075 0.00000 133 4ZZ 0.00042 -0.00039 0.00039 -0.00014 0.00000 134 4XY -0.00060 0.00035 -0.00022 -0.00163 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 136 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00020 121 122 123 124 125 121 4YZ 0.00326 122 16 O 1S -0.00002 2.07831 123 2S 0.00004 -0.18028 0.49705 124 2PX 0.00000 0.00450 -0.01152 0.79893 125 2PY 0.00006 0.04289 -0.08127 -0.02498 0.59055 126 2PZ -0.03916 0.00004 -0.00009 0.00015 -0.00006 127 3S 0.00003 -0.24374 0.58872 -0.00358 -0.27857 128 3PX 0.00000 0.00356 -0.00815 0.54445 -0.03321 129 3PY 0.00004 0.03730 -0.06824 -0.01955 0.31744 130 3PZ -0.02754 0.00003 -0.00007 0.00012 -0.00012 131 4XX 0.00000 -0.01161 -0.01091 0.00562 -0.00390 132 4YY 0.00000 -0.01024 -0.01110 -0.00203 0.04272 133 4ZZ 0.00000 -0.01313 -0.00772 -0.00124 -0.00375 134 4XY 0.00000 0.00022 -0.00031 0.03381 0.00135 135 4XZ -0.00037 0.00000 0.00000 0.00003 0.00000 136 4YZ -0.00200 0.00000 0.00000 0.00000 0.00002 126 127 128 129 130 126 2PZ 0.60152 127 3S -0.00023 0.75993 128 3PX 0.00011 0.00202 0.37313 129 3PY -0.00011 -0.17598 -0.02195 0.17262 130 3PZ 0.40538 -0.00014 0.00009 -0.00011 0.27508 131 4XX -0.00001 -0.01124 0.00396 -0.00171 0.00000 132 4YY -0.00002 -0.02605 -0.00246 0.02310 -0.00002 133 4ZZ 0.00005 -0.00749 -0.00059 -0.00165 0.00003 134 4XY 0.00000 -0.00063 0.02249 0.00043 0.00000 135 4XZ 0.00537 0.00000 0.00002 0.00000 0.00364 136 4YZ 0.03478 -0.00002 0.00000 0.00000 0.02302 131 132 133 134 135 131 4XX 0.00050 132 4YY -0.00008 0.00336 133 4ZZ 0.00035 -0.00009 0.00032 134 4XY 0.00023 0.00005 -0.00011 0.00166 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 136 136 4YZ 0.00211 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.05769 2 2S -0.02501 0.38164 3 2PX 0.00000 0.00000 0.48571 4 2PY 0.00000 0.00000 0.00000 0.48585 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.67314 6 3S -0.03537 0.34812 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13502 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12744 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.28787 10 4XX -0.00099 0.00343 0.00000 0.00000 0.00000 11 4YY -0.00105 0.00501 0.00000 0.00000 0.00000 12 4ZZ -0.00044 -0.01105 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 H 1S -0.00190 0.02993 0.00162 0.09236 0.00000 17 2S 0.00004 -0.00154 0.00045 0.03031 0.00000 18 3 H 1S -0.00188 0.03026 0.08110 0.01260 0.00000 19 2S 0.00017 -0.00259 0.02659 0.00269 0.00000 20 4 C 1S 0.00000 -0.00019 -0.00076 -0.00051 0.00000 21 2S -0.00034 0.00715 0.01854 0.01273 0.00000 22 2PX -0.00126 0.01988 0.02385 0.02748 0.00000 23 2PY -0.00078 0.01189 0.02710 0.00750 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.01319 25 3S 0.00066 -0.00929 0.00336 0.00512 0.00000 26 3PX 0.00122 -0.01244 -0.00032 -0.00162 0.00000 27 3PY 0.00068 -0.00698 0.00247 -0.00006 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.01028 29 4XX -0.00005 0.00098 -0.00133 0.00279 0.00000 30 4YY -0.00001 0.00022 0.00128 -0.00092 0.00000 31 4ZZ 0.00000 -0.00026 -0.00049 -0.00028 0.00000 32 4XY -0.00030 0.00425 0.00426 0.00200 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00234 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00263 35 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 -0.00003 0.00000 37 2PX 0.00000 -0.00003 -0.00001 -0.00007 0.00000 38 2PY 0.00000 -0.00004 -0.00003 -0.00012 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 40 3S 0.00001 -0.00008 0.00034 -0.00105 0.00000 41 3PX 0.00007 -0.00149 -0.00007 -0.00235 0.00000 42 3PY 0.00006 -0.00142 -0.00037 -0.00305 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00213 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00003 -0.00012 0.00000 0.00000 52 2PX 0.00000 -0.00020 -0.00055 -0.00002 0.00000 53 2PY 0.00000 0.00000 0.00001 -0.00001 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 55 3S 0.00013 -0.00238 -0.00468 -0.00011 0.00000 56 3PX 0.00019 -0.00310 -0.00545 -0.00036 0.00000 57 3PY -0.00001 0.00021 0.00035 -0.00037 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00080 59 4XX 0.00000 0.00001 0.00004 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00006 0.00001 -0.00002 -0.00006 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00006 0.00000 -0.00002 -0.00005 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00001 0.00003 -0.00001 0.00000 75 3PX 0.00000 0.00005 0.00008 0.00001 0.00000 76 3PY 0.00000 0.00001 0.00003 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.61930 7 3PX 0.00000 0.14308 8 3PY 0.00000 0.00000 0.12902 9 3PZ 0.00000 0.00000 0.00000 0.46073 10 4XX 0.00166 0.00000 0.00000 0.00000 0.00147 11 4YY 0.00421 0.00000 0.00000 0.00000 -0.00016 12 4ZZ -0.01285 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 H 1S 0.04288 0.00148 0.07627 0.00000 -0.00094 17 2S -0.02346 0.00040 0.04189 0.00000 -0.00178 18 3 H 1S 0.04265 0.07119 0.00874 0.00000 0.00632 19 2S -0.03618 0.03986 0.00109 0.00000 0.00343 20 4 C 1S -0.00031 -0.00155 -0.00233 0.00000 -0.00010 21 2S 0.00428 0.01674 0.01897 0.00000 0.00119 22 2PX 0.03945 0.00608 0.02411 0.00000 -0.00150 23 2PY 0.01802 0.02379 -0.00120 0.00000 0.00161 24 2PZ 0.00000 0.00000 0.00000 0.02689 0.00000 25 3S -0.03964 -0.00361 0.00690 0.00000 0.00146 26 3PX -0.04065 0.00128 -0.00520 0.00000 -0.00020 27 3PY -0.01505 0.00077 0.00012 0.00000 0.00044 28 3PZ 0.00000 0.00000 0.00000 0.01722 0.00000 29 4XX 0.00119 -0.00116 0.00166 0.00000 0.00014 30 4YY 0.00144 0.00158 -0.00105 0.00000 -0.00027 31 4ZZ -0.00109 -0.00102 -0.00097 0.00000 -0.00001 32 4XY 0.00504 0.00055 -0.00013 0.00000 -0.00014 33 4XZ 0.00000 0.00000 0.00000 0.00267 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00337 0.00000 35 5 O 1S 0.00002 -0.00002 0.00007 0.00000 0.00000 36 2S -0.00054 0.00007 -0.00090 0.00000 0.00000 37 2PX -0.00358 0.00001 -0.00297 0.00000 0.00000 38 2PY -0.00288 -0.00190 -0.00070 0.00000 -0.00001 39 2PZ 0.00000 0.00000 0.00000 -0.00298 0.00000 40 3S 0.00013 0.00277 -0.00459 0.00000 0.00002 41 3PX -0.01797 0.00119 -0.01092 0.00000 0.00003 42 3PY -0.01123 -0.00409 -0.00333 0.00000 -0.00021 43 3PZ 0.00000 0.00000 0.00000 -0.01696 0.00000 44 4XX 0.00010 -0.00003 0.00006 0.00000 0.00000 45 4YY -0.00032 -0.00020 0.00028 0.00000 0.00000 46 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 47 4XY -0.00021 0.00000 -0.00012 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 49 4YZ 0.00000 0.00000 0.00000 -0.00021 0.00000 50 6 C 1S 0.00011 0.00018 0.00001 0.00000 0.00000 51 2S -0.00225 -0.00302 -0.00010 0.00000 0.00003 52 2PX -0.00832 -0.00729 -0.00058 0.00000 0.00024 53 2PY 0.00014 0.00021 -0.00062 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 55 3S -0.02457 -0.01754 -0.00093 0.00000 0.00056 56 3PX -0.02824 -0.01262 -0.00166 0.00000 0.00120 57 3PY 0.00153 0.00103 -0.00281 0.00000 -0.00004 58 3PZ 0.00000 0.00000 0.00000 -0.00422 0.00000 59 4XX 0.00003 0.00033 0.00000 0.00000 0.00001 60 4YY 0.00005 -0.00001 0.00000 0.00000 0.00000 61 4ZZ 0.00003 0.00000 0.00001 0.00000 0.00000 62 4XY 0.00003 0.00005 -0.00002 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 64 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 65 7 H 1S -0.00002 -0.00012 -0.00006 -0.00032 0.00000 66 2S 0.00154 0.00046 -0.00029 -0.00016 -0.00005 67 8 H 1S -0.00002 -0.00012 -0.00006 -0.00032 0.00000 68 2S 0.00155 0.00047 -0.00030 -0.00013 -0.00005 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 0.00002 0.00000 0.00000 0.00000 71 2PX 0.00004 0.00006 0.00001 0.00000 0.00000 72 2PY 0.00001 0.00001 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00014 0.00054 -0.00009 0.00000 -0.00001 75 3PX 0.00162 0.00097 0.00027 0.00000 -0.00002 76 3PY 0.00020 0.00027 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 78 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00006 0.00008 0.00005 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00006 0.00008 0.00005 0.00000 0.00000 88 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 113 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00164 12 4ZZ -0.00010 0.00090 13 4XY 0.00000 0.00000 0.00059 14 4XZ 0.00000 0.00000 0.00000 0.00014 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00013 16 2 H 1S 0.00815 -0.00082 0.00018 0.00000 0.00000 17 2S 0.00391 -0.00011 0.00000 0.00000 0.00000 18 3 H 1S -0.00083 -0.00068 0.00174 0.00000 0.00000 19 2S -0.00127 0.00009 0.00016 0.00000 0.00000 20 4 C 1S -0.00003 0.00000 -0.00020 0.00000 0.00000 21 2S 0.00010 -0.00029 0.00187 0.00000 0.00000 22 2PX 0.00093 -0.00050 0.00105 0.00000 0.00000 23 2PY -0.00085 -0.00034 0.00005 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00079 0.00063 25 3S -0.00064 0.00016 0.00040 0.00000 0.00000 26 3PX 0.00074 0.00042 0.00000 0.00000 0.00000 27 3PY -0.00017 0.00023 -0.00004 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00035 0.00032 29 4XX -0.00028 -0.00002 -0.00011 0.00000 0.00000 30 4YY 0.00008 0.00000 0.00001 0.00000 0.00000 31 4ZZ -0.00002 0.00002 -0.00006 0.00000 0.00000 32 4XY -0.00007 -0.00009 0.00002 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00002 0.00002 34 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 35 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00001 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00007 0.00000 0.00003 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 40 3S 0.00003 0.00002 -0.00003 0.00000 0.00000 41 3PX 0.00043 0.00002 0.00000 0.00000 0.00000 42 3PY 0.00092 0.00001 0.00025 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00004 0.00016 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00002 0.00000 0.00001 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 55 3S -0.00002 0.00007 -0.00001 0.00000 0.00000 56 3PX -0.00015 0.00005 -0.00002 0.00000 0.00000 57 3PY 0.00000 -0.00001 0.00001 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00004 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00001 0.00000 0.00000 0.00001 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00001 0.00000 0.00000 0.00001 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.20375 17 2S 0.06320 0.06109 18 3 H 1S -0.00101 -0.00721 0.20121 19 2S -0.00566 -0.00711 0.05916 0.06326 20 4 C 1S 0.00000 0.00008 0.00000 0.00015 2.05186 21 2S -0.00030 -0.00176 -0.00031 -0.00222 -0.01587 22 2PX -0.00025 -0.00074 -0.00114 -0.00853 0.00000 23 2PY -0.00080 -0.00663 -0.00012 0.00028 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00284 -0.00313 -0.00076 0.00202 -0.02138 26 3PX 0.00015 0.00360 -0.00074 0.00872 0.00000 27 3PY -0.00158 -0.00083 -0.00066 0.00018 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00004 -0.00052 0.00024 0.00097 -0.00111 30 4YY 0.00016 0.00068 -0.00003 -0.00048 -0.00123 31 4ZZ 0.00000 0.00003 0.00000 0.00019 -0.00071 32 4XY -0.00002 -0.00036 -0.00003 -0.00031 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 O 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 36 2S 0.00000 0.00002 0.00000 0.00022 -0.00017 37 2PX 0.00000 0.00008 0.00000 0.00167 -0.00003 38 2PY 0.00000 0.00033 -0.00001 -0.00057 -0.00185 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00001 -0.00023 -0.00017 0.00127 -0.00058 41 3PX 0.00003 0.00075 -0.00007 0.00818 -0.00004 42 3PY 0.00010 0.00237 -0.00047 -0.00244 -0.00854 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 -0.00001 0.00000 0.00002 0.00001 45 4YY 0.00000 0.00005 0.00000 -0.00012 -0.00083 46 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00001 47 4XY 0.00000 0.00001 0.00000 0.00006 -0.00004 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00008 0.00000 0.00012 -0.00020 52 2PX -0.00002 -0.00005 0.00000 0.00061 -0.00119 53 2PY 0.00000 0.00022 0.00000 0.00001 -0.00029 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00018 0.00241 0.00013 0.00261 0.00035 56 3PX 0.00020 0.00167 0.00029 0.00442 -0.00025 57 3PY -0.00008 -0.00042 0.00000 0.00009 -0.00060 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 -0.00007 0.00000 0.00000 -0.00008 60 4YY 0.00000 0.00003 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 -0.00006 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00014 0.00000 0.00000 0.00000 66 2S 0.00001 0.00065 0.00000 -0.00019 0.00016 67 8 H 1S 0.00000 0.00015 0.00000 0.00000 0.00000 68 2S 0.00001 0.00067 0.00000 -0.00019 0.00016 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00009 0.00000 -0.00002 0.00004 75 3PX 0.00000 -0.00020 0.00000 -0.00016 0.00020 76 3PY 0.00000 -0.00004 0.00000 -0.00001 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00001 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00001 88 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 113 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.36356 22 2PX 0.00000 0.40941 23 2PY 0.00000 0.00000 0.42279 24 2PZ 0.00000 0.00000 0.00000 0.28505 25 3S 0.16908 0.00000 0.00000 0.00000 0.17717 26 3PX 0.00000 0.03119 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00254 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.08275 0.00000 29 4XX -0.00629 0.00000 0.00000 0.00000 -0.00197 30 4YY -0.00254 0.00000 0.00000 0.00000 -0.00412 31 4ZZ -0.01513 0.00000 0.00000 0.00000 -0.00588 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 O 1S -0.00027 -0.00004 -0.00196 0.00000 0.00089 36 2S 0.00424 0.00076 0.02874 0.00000 -0.01518 37 2PX 0.00061 0.00690 0.00354 0.00000 0.00069 38 2PY 0.04516 0.00364 0.10085 0.00000 0.02101 39 2PZ 0.00000 0.00000 0.00000 0.02630 0.00000 40 3S -0.01437 -0.00036 -0.00081 0.00000 -0.05607 41 3PX 0.00020 0.01051 0.00297 0.00000 0.00070 42 3PY 0.06820 0.00284 0.05173 0.00000 0.03979 43 3PZ 0.00000 0.00000 0.00000 0.05256 0.00000 44 4XX -0.00069 0.00003 -0.00070 0.00000 -0.00033 45 4YY 0.00811 0.00074 0.01017 0.00000 0.00491 46 4ZZ -0.00063 0.00001 -0.00070 0.00000 -0.00065 47 4XY 0.00026 0.00280 0.00046 0.00000 0.00012 48 4XZ 0.00000 0.00000 0.00000 0.00008 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00521 0.00000 50 6 C 1S -0.00020 -0.00097 -0.00021 0.00000 0.00016 51 2S 0.00556 0.01857 0.00384 0.00000 0.00367 52 2PX 0.02492 0.04996 0.01561 0.00000 0.03027 53 2PY 0.00634 0.01682 -0.00031 0.00000 0.00901 54 2PZ 0.00000 0.00000 0.00000 0.00276 0.00000 55 3S 0.00226 0.02573 0.00820 0.00000 -0.00571 56 3PX 0.01075 0.01575 0.01455 0.00000 0.01124 57 3PY 0.00765 0.01031 -0.00197 0.00000 0.01078 58 3PZ 0.00000 0.00000 0.00000 0.00405 0.00000 59 4XX 0.00203 0.00122 0.00138 0.00000 0.00245 60 4YY -0.00019 -0.00057 -0.00009 0.00000 -0.00056 61 4ZZ -0.00029 -0.00057 -0.00015 0.00000 -0.00124 62 4XY 0.00104 0.00176 0.00000 0.00000 0.00053 63 4XZ 0.00000 0.00000 0.00000 0.00069 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 65 7 H 1S -0.00016 -0.00029 -0.00018 0.00005 -0.00275 66 2S -0.00268 -0.00326 -0.00219 -0.00033 -0.00743 67 8 H 1S -0.00016 -0.00029 -0.00018 0.00005 -0.00278 68 2S -0.00267 -0.00325 -0.00222 -0.00033 -0.00751 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00004 70 2S -0.00003 -0.00016 0.00000 0.00000 -0.00112 71 2PX -0.00016 -0.00052 0.00002 0.00000 -0.00203 72 2PY -0.00001 -0.00002 0.00000 0.00000 -0.00002 73 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 74 3S -0.00085 -0.00311 -0.00003 0.00000 -0.00855 75 3PX -0.00375 -0.00059 0.00018 0.00000 -0.00326 76 3PY -0.00007 -0.00034 0.00026 0.00000 -0.00051 77 3PZ 0.00000 0.00000 0.00000 -0.00067 0.00000 78 4XX 0.00003 0.00012 -0.00001 0.00000 0.00034 79 4YY 0.00000 -0.00001 0.00000 0.00000 -0.00008 80 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00003 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00003 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00022 85 2S -0.00033 -0.00050 -0.00002 0.00010 -0.00145 86 11 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00023 87 2S -0.00033 -0.00050 -0.00002 0.00010 -0.00149 88 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00001 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00009 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 0.00009 0.00000 0.00000 0.00034 113 3PX -0.00001 0.00016 0.00001 0.00000 0.00098 114 3PY 0.00000 0.00002 0.00000 0.00000 0.00005 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00003 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00019 129 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.07092 27 3PY 0.00000 0.02045 28 3PZ 0.00000 0.00000 0.07666 29 4XX 0.00000 0.00000 0.00000 0.00268 30 4YY 0.00000 0.00000 0.00000 -0.00061 0.00258 31 4ZZ 0.00000 0.00000 0.00000 0.00034 -0.00010 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 O 1S -0.00005 0.00035 0.00000 0.00001 -0.00075 36 2S 0.00035 -0.01234 0.00000 -0.00079 0.00835 37 2PX 0.03210 -0.00050 0.00000 0.00021 0.00090 38 2PY -0.00007 -0.00131 0.00000 -0.00169 0.00173 39 2PZ 0.00000 0.00000 0.02781 0.00000 0.00000 40 3S 0.00042 -0.01935 0.00000 -0.00252 0.01132 41 3PX 0.07506 -0.00054 0.00000 -0.00017 0.00081 42 3PY 0.00002 -0.00037 0.00000 -0.00471 0.00079 43 3PZ 0.00000 0.00000 0.06195 0.00000 0.00000 44 4XX -0.00004 0.00059 0.00000 0.00006 -0.00012 45 4YY -0.00004 -0.00045 0.00000 -0.00027 -0.00003 46 4ZZ 0.00005 0.00060 0.00000 0.00002 -0.00008 47 4XY 0.00164 -0.00002 0.00000 0.00002 0.00004 48 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00202 0.00000 0.00000 50 6 C 1S 0.00163 -0.00021 0.00000 -0.00009 0.00001 51 2S -0.00569 0.00211 0.00000 0.00181 -0.00040 52 2PX 0.00242 0.00914 0.00000 0.00019 -0.00114 53 2PY 0.00159 -0.00144 0.00000 0.00166 -0.00015 54 2PZ 0.00000 0.00000 0.00104 0.00000 0.00000 55 3S -0.04655 0.00032 0.00000 0.00439 -0.00229 56 3PX -0.00232 0.00340 0.00000 0.00136 -0.00202 57 3PY -0.00497 -0.00164 0.00000 0.00132 -0.00080 58 3PZ 0.00000 0.00000 0.00200 0.00000 0.00000 59 4XX 0.00069 0.00063 0.00000 0.00005 -0.00009 60 4YY 0.00021 -0.00013 0.00000 -0.00007 0.00001 61 4ZZ -0.00046 -0.00022 0.00000 -0.00003 0.00002 62 4XY 0.00017 -0.00022 0.00000 -0.00010 0.00000 63 4XZ 0.00000 0.00000 0.00045 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00013 0.00000 0.00000 65 7 H 1S -0.00115 -0.00061 -0.00034 -0.00001 0.00002 66 2S 0.00031 -0.00155 -0.00215 -0.00029 0.00038 67 8 H 1S -0.00113 -0.00062 -0.00034 -0.00001 0.00002 68 2S 0.00036 -0.00155 -0.00214 -0.00030 0.00038 69 9 C 1S 0.00012 -0.00002 0.00000 0.00000 0.00000 70 2S -0.00207 0.00026 0.00000 0.00002 0.00000 71 2PX -0.00254 0.00068 0.00000 0.00011 -0.00001 72 2PY 0.00019 0.00003 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00000 -0.00024 0.00000 0.00000 74 3S -0.01124 0.00108 0.00000 0.00011 -0.00003 75 3PX 0.01037 0.00045 0.00000 0.00037 0.00008 76 3PY -0.00038 -0.00036 0.00000 0.00006 -0.00001 77 3PZ 0.00000 0.00000 -0.00174 0.00000 0.00000 78 4XX 0.00038 -0.00006 0.00000 0.00000 0.00000 79 4YY -0.00003 0.00001 0.00000 0.00000 0.00000 80 4ZZ -0.00008 0.00001 0.00000 0.00000 0.00000 81 4XY -0.00004 -0.00004 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S -0.00048 0.00016 -0.00006 0.00000 0.00000 85 2S 0.00048 0.00031 0.00051 -0.00005 0.00004 86 11 H 1S -0.00048 0.00016 -0.00006 0.00000 0.00000 87 2S 0.00052 0.00032 0.00051 -0.00005 0.00004 88 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00001 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00016 0.00002 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00098 0.00005 0.00000 0.00000 0.00000 113 3PX 0.00199 0.00010 0.00000 0.00000 0.00000 114 3PY 0.00010 -0.00010 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00009 0.00001 0.00000 0.00000 0.00000 128 3PX 0.00024 0.00009 0.00000 0.00000 0.00000 129 3PY -0.00007 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00158 32 4XY 0.00000 0.00607 33 4XZ 0.00000 0.00000 0.00105 34 4YZ 0.00000 0.00000 0.00000 0.00326 35 5 O 1S 0.00000 -0.00004 0.00000 0.00000 2.07831 36 2S -0.00049 0.00045 0.00000 0.00000 -0.04213 37 2PX -0.00003 0.00811 0.00000 0.00000 0.00000 38 2PY -0.00106 0.00136 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 -0.00001 0.00659 0.00000 40 3S -0.00145 0.00014 0.00000 0.00000 -0.04077 41 3PX -0.00011 0.00892 0.00000 0.00000 0.00000 42 3PY -0.00314 0.00031 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 -0.00004 0.00680 0.00000 44 4XX 0.00002 0.00002 0.00000 0.00000 -0.00039 45 4YY -0.00025 0.00009 0.00000 0.00000 -0.00034 46 4ZZ 0.00005 -0.00001 0.00000 0.00000 -0.00044 47 4XY -0.00001 0.00057 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00001 0.00002 0.00000 49 4YZ 0.00000 0.00000 0.00001 0.00075 0.00000 50 6 C 1S 0.00000 -0.00009 0.00000 0.00000 0.00000 51 2S -0.00010 0.00143 0.00000 0.00000 0.00000 52 2PX -0.00020 0.00352 0.00000 0.00000 0.00000 53 2PY -0.00007 0.00001 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00113 0.00033 0.00000 55 3S 0.00037 0.00209 0.00000 0.00000 0.00001 56 3PX 0.00059 0.00085 0.00000 0.00000 -0.00001 57 3PY -0.00007 -0.00056 0.00000 0.00000 0.00006 58 3PZ 0.00000 0.00000 0.00077 0.00016 0.00000 59 4XX -0.00003 -0.00004 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 62 4XY -0.00002 0.00002 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 -0.00005 -0.00001 0.00000 64 4YZ 0.00000 0.00000 -0.00007 -0.00001 0.00000 65 7 H 1S 0.00000 0.00002 0.00004 0.00003 0.00000 66 2S 0.00002 -0.00005 0.00014 0.00016 0.00000 67 8 H 1S 0.00000 0.00002 0.00004 0.00003 0.00000 68 2S 0.00002 -0.00005 0.00014 0.00016 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 72 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00003 -0.00001 0.00000 0.00000 0.00001 75 3PX 0.00002 0.00025 0.00000 0.00000 -0.00004 76 3PY 0.00000 -0.00006 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00003 -0.00001 0.00001 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00003 -0.00001 0.00001 -0.00001 88 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.49705 37 2PX 0.00000 0.79893 38 2PY 0.00000 0.00000 0.59055 39 2PZ 0.00000 0.00000 0.00000 0.60152 40 3S 0.44957 0.00000 0.00000 0.00000 0.75993 41 3PX 0.00000 0.27305 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.15920 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.20331 0.00000 44 4XX -0.00597 0.00000 0.00000 0.00000 -0.00786 45 4YY -0.00607 0.00000 0.00000 0.00000 -0.01821 46 4ZZ -0.00423 0.00000 0.00000 0.00000 -0.00523 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00001 -0.00005 -0.00002 0.00000 -0.00006 52 2PX -0.00002 -0.00013 -0.00007 0.00000 0.00010 53 2PY -0.00004 -0.00015 -0.00007 0.00000 -0.00099 54 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 55 3S -0.00033 -0.00581 -0.00121 0.00000 0.00058 56 3PX -0.00036 -0.00342 -0.00293 0.00000 0.00303 57 3PY -0.00081 -0.00543 0.00012 0.00000 -0.00440 58 3PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00003 60 4YY 0.00000 0.00001 0.00001 0.00000 -0.00001 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 62 4XY 0.00000 0.00001 0.00001 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 66 2S 0.00002 0.00011 0.00011 -0.00010 0.00002 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 68 2S 0.00002 0.00011 0.00011 -0.00010 0.00003 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 -0.00007 71 2PX 0.00000 -0.00001 0.00000 0.00000 -0.00031 72 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.00021 -0.00088 0.00003 0.00000 -0.00154 75 3PX 0.00054 0.00372 -0.00052 0.00000 0.00276 76 3PY 0.00000 0.00010 -0.00002 0.00000 -0.00021 77 3PZ 0.00000 0.00000 0.00000 -0.00013 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00005 85 2S 0.00009 0.00042 -0.00001 0.00015 0.00063 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00005 87 2S 0.00010 0.00043 -0.00001 0.00015 0.00065 88 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00001 0.00000 0.00000 0.00003 113 3PX 0.00000 0.00001 0.00000 0.00000 0.00009 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.37313 42 3PY 0.00000 0.17262 43 3PZ 0.00000 0.00000 0.27508 44 4XX 0.00000 0.00000 0.00000 0.00050 45 4YY 0.00000 0.00000 0.00000 -0.00003 0.00336 46 4ZZ 0.00000 0.00000 0.00000 0.00012 -0.00003 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S 0.00007 0.00002 0.00000 0.00000 0.00000 51 2S -0.00168 -0.00047 0.00000 0.00000 -0.00001 52 2PX -0.00245 -0.00075 0.00000 0.00000 -0.00002 53 2PY -0.00358 -0.00113 0.00000 0.00001 0.00000 54 2PZ 0.00000 0.00000 -0.00046 0.00000 0.00000 55 3S -0.02728 -0.00379 0.00000 -0.00004 -0.00023 56 3PX -0.00833 -0.00667 0.00000 -0.00004 -0.00051 57 3PY -0.01942 -0.00004 0.00000 -0.00001 0.00012 58 3PZ 0.00000 0.00000 -0.00078 0.00000 0.00000 59 4XX -0.00008 -0.00009 0.00000 0.00000 0.00000 60 4YY 0.00026 0.00015 0.00000 0.00000 0.00000 61 4ZZ 0.00005 0.00002 0.00000 0.00000 0.00000 62 4XY 0.00009 0.00014 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00005 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00010 0.00000 0.00000 65 7 H 1S 0.00004 0.00003 -0.00003 0.00000 0.00000 66 2S 0.00098 0.00069 -0.00081 0.00000 0.00001 67 8 H 1S 0.00004 0.00003 -0.00003 0.00000 0.00000 68 2S 0.00098 0.00071 -0.00081 0.00000 0.00001 69 9 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 70 2S -0.00039 -0.00003 0.00000 0.00000 0.00000 71 2PX -0.00081 -0.00014 0.00000 0.00000 0.00000 72 2PY -0.00015 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 74 3S -0.00492 0.00020 0.00000 0.00000 0.00002 75 3PX 0.01510 -0.00214 0.00000 0.00013 -0.00015 76 3PY 0.00030 -0.00018 0.00000 0.00002 0.00000 77 3PZ 0.00000 0.00000 -0.00073 0.00000 0.00000 78 4XX 0.00004 -0.00001 0.00000 0.00000 0.00000 79 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 80 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S -0.00013 0.00000 -0.00001 0.00000 0.00000 85 2S 0.00254 -0.00005 0.00083 0.00002 -0.00002 86 11 H 1S -0.00014 0.00000 -0.00001 0.00000 0.00000 87 2S 0.00261 -0.00005 0.00084 0.00002 -0.00002 88 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00019 -0.00001 0.00000 0.00000 0.00000 113 3PX 0.00024 -0.00007 0.00000 0.00000 0.00000 114 3PY 0.00009 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00032 47 4XY 0.00000 0.00166 48 4XZ 0.00000 0.00000 0.00005 49 4YZ 0.00000 0.00000 0.00000 0.00211 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 2.05151 51 2S 0.00000 0.00000 0.00000 0.00000 -0.01155 52 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00003 -0.00035 0.00000 0.00000 -0.03760 56 3PX 0.00003 -0.00015 0.00000 0.00000 0.00000 57 3PY -0.00001 -0.00018 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00120 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00134 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00146 62 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00167 66 2S 0.00000 0.00000 0.00000 -0.00001 -0.00041 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00167 68 2S 0.00000 0.00000 0.00000 -0.00001 -0.00041 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 -0.00018 71 2PX 0.00000 0.00000 0.00000 0.00000 -0.00069 72 2PY 0.00000 0.00000 0.00000 0.00000 -0.00060 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00001 -0.00004 0.00000 0.00000 -0.00006 75 3PX 0.00000 0.00011 0.00000 0.00000 -0.00032 76 3PY 0.00000 0.00000 0.00000 0.00000 -0.00088 77 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 -0.00002 79 4YY 0.00000 0.00000 0.00000 0.00000 -0.00002 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00009 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00001 0.00000 0.00013 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00001 0.00000 0.00013 88 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00004 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00012 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.30316 52 2PX 0.00000 0.38554 53 2PY 0.00000 0.00000 0.40179 54 2PZ 0.00000 0.00000 0.00000 0.41150 55 3S 0.24669 0.00000 0.00000 0.00000 0.42618 56 3PX 0.00000 0.10002 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.10912 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.11565 0.00000 59 4XX -0.00436 0.00000 0.00000 0.00000 -0.00288 60 4YY -0.00202 0.00000 0.00000 0.00000 -0.00248 61 4ZZ 0.00053 0.00000 0.00000 0.00000 0.00079 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.02725 0.00079 0.03399 0.06275 0.03362 66 2S 0.00871 0.00049 0.01967 0.03754 0.00004 67 8 H 1S 0.02726 0.00078 0.03461 0.06216 0.03366 68 2S 0.00870 0.00049 0.02004 0.03719 0.00000 69 9 C 1S -0.00018 -0.00069 -0.00060 0.00000 -0.00006 70 2S 0.00461 0.01369 0.01267 0.00000 0.00708 71 2PX 0.01369 0.01773 0.02794 0.00000 0.01584 72 2PY 0.01267 0.02794 0.01120 0.00000 0.00970 73 2PZ 0.00000 0.00000 0.00000 0.00054 0.00000 74 3S 0.00708 0.01584 0.00970 0.00000 0.01955 75 3PX 0.00692 0.00309 0.01478 0.00000 -0.01112 76 3PY 0.01307 0.01578 -0.00006 0.00000 0.01270 77 3PZ 0.00000 0.00000 0.00000 -0.00158 0.00000 78 4XX 0.00057 -0.00066 0.00130 0.00000 0.00090 79 4YY 0.00031 0.00092 -0.00060 0.00000 0.00013 80 4ZZ -0.00025 -0.00028 -0.00031 0.00000 -0.00072 81 4XY 0.00151 0.00121 0.00056 0.00000 0.00091 82 4XZ 0.00000 0.00000 0.00000 0.00060 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00073 0.00000 84 10 H 1S -0.00013 -0.00012 -0.00024 -0.00011 -0.00097 85 2S -0.00227 -0.00101 -0.00432 -0.00169 -0.00690 86 11 H 1S -0.00013 -0.00012 -0.00025 -0.00010 -0.00096 87 2S -0.00227 -0.00101 -0.00436 -0.00165 -0.00694 88 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00001 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00003 91 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00001 0.00004 0.00001 0.00000 0.00014 94 3PX 0.00002 0.00006 0.00001 0.00000 0.00054 95 3PY 0.00000 0.00001 0.00000 0.00000 -0.00009 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00001 0.00000 0.00009 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00004 108 2S -0.00003 -0.00016 -0.00001 0.00000 -0.00085 109 2PX -0.00016 -0.00052 -0.00002 0.00000 -0.00311 110 2PY 0.00000 0.00002 0.00000 0.00000 -0.00003 111 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 112 3S -0.00112 -0.00203 -0.00002 0.00000 -0.00855 113 3PX -0.00207 -0.00254 0.00019 0.00000 -0.01124 114 3PY 0.00026 0.00068 0.00003 0.00000 0.00108 115 3PZ 0.00000 0.00000 0.00000 -0.00024 0.00000 116 4XX 0.00002 0.00011 0.00001 0.00000 0.00011 117 4YY 0.00000 -0.00001 0.00000 0.00000 -0.00003 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00003 119 4XY 0.00000 0.00001 -0.00001 0.00000 -0.00001 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00001 123 2S 0.00000 0.00000 0.00000 0.00000 -0.00021 124 2PX 0.00000 -0.00001 0.00000 0.00000 -0.00088 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00003 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00007 -0.00031 -0.00004 0.00000 -0.00154 128 3PX -0.00039 -0.00081 -0.00015 0.00000 -0.00492 129 3PY -0.00003 -0.00014 0.00000 0.00000 0.00020 130 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 134 4XY 0.00000 0.00000 0.00000 0.00000 -0.00004 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PX 0.12217 57 3PY 0.00000 0.10244 58 3PZ 0.00000 0.00000 0.10158 59 4XX 0.00000 0.00000 0.00000 0.00149 60 4YY 0.00000 0.00000 0.00000 -0.00010 0.00060 61 4ZZ 0.00000 0.00000 0.00000 -0.00025 0.00013 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00011 0.02269 0.04382 -0.00102 0.00034 66 2S 0.00077 0.02146 0.04044 -0.00221 0.00084 67 8 H 1S 0.00010 0.02309 0.04338 -0.00102 0.00039 68 2S 0.00076 0.02183 0.04002 -0.00221 0.00090 69 9 C 1S -0.00032 -0.00088 0.00000 -0.00002 -0.00002 70 2S 0.00692 0.01307 0.00000 0.00057 0.00031 71 2PX 0.00309 0.01578 0.00000 -0.00066 0.00092 72 2PY 0.01478 -0.00006 0.00000 0.00130 -0.00060 73 2PZ 0.00000 0.00000 -0.00158 0.00000 0.00000 74 3S -0.01112 0.01270 0.00000 0.00090 0.00013 75 3PX -0.00852 0.00561 0.00000 -0.00055 0.00102 76 3PY 0.00561 -0.00508 0.00000 0.00114 -0.00084 77 3PZ 0.00000 0.00000 -0.00506 0.00000 0.00000 78 4XX -0.00055 0.00114 0.00000 0.00007 -0.00012 79 4YY 0.00102 -0.00084 0.00000 -0.00012 0.00002 80 4ZZ -0.00056 -0.00063 0.00000 -0.00002 0.00002 81 4XY 0.00006 0.00001 0.00000 -0.00008 0.00002 82 4XZ 0.00000 0.00000 0.00042 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00051 0.00000 0.00000 84 10 H 1S -0.00113 -0.00173 -0.00109 -0.00001 0.00004 85 2S -0.00069 -0.00922 -0.00376 -0.00026 0.00032 86 11 H 1S -0.00114 -0.00175 -0.00107 -0.00001 0.00004 87 2S -0.00069 -0.00931 -0.00367 -0.00026 0.00032 88 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00005 0.00001 0.00000 0.00000 0.00000 90 2PX 0.00008 0.00003 0.00000 0.00000 0.00000 91 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00162 0.00020 0.00000 0.00000 0.00000 94 3PX 0.00097 0.00027 0.00000 -0.00001 0.00000 95 3PY 0.00027 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 97 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00020 -0.00004 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00016 -0.00001 0.00000 0.00000 0.00000 107 15 C 1S 0.00020 0.00000 0.00000 0.00000 0.00000 108 2S -0.00375 -0.00007 0.00000 0.00003 0.00000 109 2PX -0.00059 -0.00034 0.00000 0.00012 -0.00001 110 2PY 0.00018 0.00026 0.00000 -0.00001 0.00000 111 2PZ 0.00000 0.00000 -0.00067 0.00000 0.00000 112 3S -0.00326 -0.00051 0.00000 0.00034 -0.00008 113 3PX 0.01037 -0.00038 0.00000 0.00038 -0.00003 114 3PY 0.00045 -0.00036 0.00000 -0.00006 0.00001 115 3PZ 0.00000 0.00000 -0.00174 0.00000 0.00000 116 4XX 0.00037 0.00006 0.00000 0.00000 0.00000 117 4YY 0.00008 -0.00001 0.00000 0.00000 0.00000 118 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00025 -0.00006 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S -0.00004 0.00000 0.00000 0.00000 0.00000 123 2S 0.00054 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00372 0.00010 0.00000 0.00000 0.00000 125 2PY -0.00052 -0.00002 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 -0.00013 0.00000 0.00000 127 3S 0.00276 -0.00021 0.00000 0.00002 0.00000 128 3PX 0.01510 0.00030 0.00000 0.00004 0.00003 129 3PY -0.00214 -0.00018 0.00000 -0.00001 0.00000 130 3PZ 0.00000 0.00000 -0.00073 0.00000 0.00000 131 4XX 0.00013 0.00002 0.00000 0.00000 0.00000 132 4YY -0.00015 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00011 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 61 62 63 64 65 61 4ZZ 0.00106 62 4XY 0.00000 0.00088 63 4XZ 0.00000 0.00000 0.00031 64 4YZ 0.00000 0.00000 0.00000 0.00183 65 7 H 1S 0.00264 0.00002 0.00001 0.00378 0.21127 66 2S 0.00243 0.00000 0.00000 0.00082 0.10100 67 8 H 1S 0.00257 0.00002 0.00001 0.00381 -0.00038 68 2S 0.00237 0.00000 0.00000 0.00083 -0.00626 69 9 C 1S 0.00000 -0.00009 0.00000 0.00000 0.00000 70 2S -0.00025 0.00151 0.00000 0.00000 -0.00013 71 2PX -0.00028 0.00121 0.00000 0.00000 -0.00012 72 2PY -0.00031 0.00056 0.00000 0.00000 -0.00024 73 2PZ 0.00000 0.00000 0.00060 0.00073 -0.00011 74 3S -0.00072 0.00091 0.00000 0.00000 -0.00097 75 3PX -0.00056 0.00006 0.00000 0.00000 -0.00113 76 3PY -0.00063 0.00001 0.00000 0.00000 -0.00173 77 3PZ 0.00000 0.00000 0.00042 0.00051 -0.00109 78 4XX -0.00002 -0.00008 0.00000 0.00000 -0.00001 79 4YY 0.00002 0.00002 0.00000 0.00000 0.00004 80 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00006 0.00000 0.00000 0.00002 82 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00002 83 4YZ 0.00000 0.00000 -0.00005 -0.00009 0.00005 84 10 H 1S 0.00000 0.00002 0.00002 0.00005 0.00000 85 2S 0.00017 0.00000 0.00005 0.00024 0.00037 86 11 H 1S 0.00000 0.00002 0.00002 0.00005 -0.00001 87 2S 0.00017 0.00000 0.00005 0.00024 -0.00052 88 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00003 -0.00003 0.00000 0.00000 -0.00023 113 3PX -0.00008 -0.00004 0.00000 0.00000 -0.00048 114 3PY 0.00001 -0.00004 0.00000 0.00000 0.00016 115 3PZ 0.00000 0.00000 0.00002 0.00000 -0.00006 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00001 0.00000 0.00000 -0.00005 128 3PX -0.00001 0.00004 0.00000 0.00000 -0.00014 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.13205 67 8 H 1S -0.00626 0.21129 68 2S -0.01708 0.10103 0.13222 69 9 C 1S 0.00013 0.00000 0.00013 2.05151 70 2S -0.00227 -0.00013 -0.00227 -0.01155 0.30316 71 2PX -0.00101 -0.00012 -0.00101 0.00000 0.00000 72 2PY -0.00432 -0.00025 -0.00436 0.00000 0.00000 73 2PZ -0.00169 -0.00011 -0.00165 0.00000 0.00000 74 3S -0.00690 -0.00096 -0.00693 -0.03760 0.24669 75 3PX -0.00068 -0.00114 -0.00070 0.00000 0.00000 76 3PY -0.00923 -0.00175 -0.00931 0.00000 0.00000 77 3PZ -0.00376 -0.00107 -0.00367 0.00000 0.00000 78 4XX -0.00026 -0.00001 -0.00026 -0.00120 -0.00436 79 4YY 0.00032 0.00004 0.00032 -0.00134 -0.00202 80 4ZZ 0.00017 0.00000 0.00017 -0.00146 0.00053 81 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 82 4XZ 0.00005 0.00002 0.00005 0.00000 0.00000 83 4YZ 0.00024 0.00005 0.00024 0.00000 0.00000 84 10 H 1S 0.00037 -0.00001 -0.00052 -0.00167 0.02725 85 2S 0.00412 -0.00052 -0.00282 -0.00041 0.00871 86 11 H 1S -0.00052 0.00000 0.00037 -0.00167 0.02726 87 2S -0.00281 0.00037 0.00412 -0.00041 0.00870 88 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 90 2PX 0.00000 0.00000 0.00000 0.00000 -0.00012 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00006 0.00000 0.00006 0.00011 -0.00225 94 3PX 0.00008 0.00000 0.00008 0.00018 -0.00302 95 3PY 0.00005 0.00000 0.00005 0.00001 -0.00010 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00003 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00008 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00012 107 15 C 1S 0.00001 0.00000 0.00001 0.00000 -0.00020 108 2S -0.00033 0.00000 -0.00033 -0.00020 0.00556 109 2PX -0.00050 -0.00001 -0.00050 -0.00097 0.01857 110 2PY -0.00002 0.00000 -0.00002 -0.00021 0.00384 111 2PZ 0.00010 0.00000 0.00010 0.00000 0.00000 112 3S -0.00146 -0.00023 -0.00148 0.00016 0.00367 113 3PX 0.00049 -0.00048 0.00051 0.00163 -0.00569 114 3PY 0.00031 0.00016 0.00032 -0.00021 0.00211 115 3PZ 0.00052 -0.00006 0.00051 0.00000 0.00000 116 4XX -0.00005 0.00000 -0.00005 -0.00009 0.00181 117 4YY 0.00004 0.00000 0.00004 0.00001 -0.00040 118 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00010 119 4XY 0.00003 0.00000 0.00003 -0.00009 0.00143 120 4XZ -0.00001 0.00000 -0.00001 0.00000 0.00000 121 4YZ 0.00001 0.00000 0.00001 0.00000 0.00000 122 16 O 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 123 2S 0.00009 0.00000 0.00009 0.00000 -0.00001 124 2PX 0.00042 0.00000 0.00043 0.00000 -0.00005 125 2PY -0.00001 0.00000 -0.00001 0.00000 -0.00002 126 2PZ 0.00015 0.00000 0.00015 0.00000 0.00000 127 3S 0.00064 -0.00005 0.00064 0.00000 -0.00006 128 3PX 0.00256 -0.00014 0.00259 0.00007 -0.00168 129 3PY -0.00005 0.00000 -0.00005 0.00002 -0.00047 130 3PZ 0.00083 -0.00001 0.00083 0.00000 0.00000 131 4XX 0.00002 0.00000 0.00002 0.00000 0.00000 132 4YY -0.00002 0.00000 -0.00002 0.00000 -0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00001 0.00000 0.00001 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.38554 72 2PY 0.00000 0.40180 73 2PZ 0.00000 0.00000 0.41150 74 3S 0.00000 0.00000 0.00000 0.42618 75 3PX 0.10002 0.00000 0.00000 0.00000 0.12217 76 3PY 0.00000 0.10912 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.11565 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00288 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00248 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00079 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00078 0.03398 0.06277 0.03361 0.00011 85 2S 0.00049 0.01967 0.03756 0.00001 0.00077 86 11 H 1S 0.00078 0.03462 0.06215 0.03367 0.00010 87 2S 0.00049 0.02004 0.03717 0.00003 0.00076 88 12 N 1S 0.00000 0.00000 0.00000 0.00013 0.00019 89 2S -0.00020 0.00000 0.00000 -0.00238 -0.00310 90 2PX -0.00055 0.00001 0.00000 -0.00468 -0.00545 91 2PY -0.00002 -0.00001 0.00000 -0.00011 -0.00036 92 2PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 93 3S -0.00832 0.00014 0.00000 -0.02457 -0.02824 94 3PX -0.00729 0.00021 0.00000 -0.01754 -0.01262 95 3PY -0.00058 -0.00062 0.00000 -0.00093 -0.00166 96 3PZ 0.00000 0.00000 -0.00097 0.00000 0.00000 97 4XX 0.00024 0.00000 0.00000 0.00056 0.00120 98 4YY -0.00001 0.00000 0.00000 -0.00002 -0.00015 99 4ZZ 0.00000 0.00000 0.00000 0.00007 0.00005 100 4XY 0.00000 0.00000 0.00000 -0.00001 -0.00002 101 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00002 0.00000 0.00000 -0.00018 0.00020 104 2S -0.00005 0.00022 0.00000 0.00241 0.00167 105 14 H 1S 0.00000 0.00000 0.00000 0.00013 0.00029 106 2S 0.00061 0.00001 0.00000 0.00261 0.00442 107 15 C 1S -0.00119 -0.00029 0.00000 0.00035 -0.00025 108 2S 0.02492 0.00634 0.00000 0.00226 0.01075 109 2PX 0.04996 0.01682 0.00000 0.02573 0.01575 110 2PY 0.01561 -0.00031 0.00000 0.00820 0.01455 111 2PZ 0.00000 0.00000 0.00276 0.00000 0.00000 112 3S 0.03027 0.00901 0.00000 -0.00571 0.01124 113 3PX 0.00242 0.00159 0.00000 -0.04655 -0.00232 114 3PY 0.00914 -0.00144 0.00000 0.00032 0.00340 115 3PZ 0.00000 0.00000 0.00104 0.00000 0.00000 116 4XX 0.00019 0.00166 0.00000 0.00439 0.00136 117 4YY -0.00114 -0.00015 0.00000 -0.00229 -0.00202 118 4ZZ -0.00020 -0.00007 0.00000 0.00037 0.00059 119 4XY 0.00352 0.00001 0.00000 0.00209 0.00085 120 4XZ 0.00000 0.00000 0.00113 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00033 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00001 -0.00001 123 2S -0.00002 -0.00004 0.00000 -0.00033 -0.00036 124 2PX -0.00013 -0.00015 0.00000 -0.00581 -0.00342 125 2PY -0.00007 -0.00007 0.00000 -0.00121 -0.00293 126 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 127 3S 0.00010 -0.00099 0.00000 0.00058 0.00303 128 3PX -0.00245 -0.00358 0.00000 -0.02728 -0.00833 129 3PY -0.00075 -0.00113 0.00000 -0.00379 -0.00667 130 3PZ 0.00000 0.00000 -0.00046 0.00000 0.00000 131 4XX 0.00000 0.00001 0.00000 -0.00004 -0.00004 132 4YY -0.00002 0.00000 0.00000 -0.00023 -0.00051 133 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00003 134 4XY 0.00002 0.00001 0.00000 -0.00035 -0.00015 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.10244 77 3PZ 0.00000 0.10158 78 4XX 0.00000 0.00000 0.00149 79 4YY 0.00000 0.00000 -0.00010 0.00060 80 4ZZ 0.00000 0.00000 -0.00025 0.00013 0.00106 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.02267 0.04381 -0.00102 0.00034 0.00264 85 2S 0.02146 0.04045 -0.00221 0.00084 0.00243 86 11 H 1S 0.02310 0.04339 -0.00102 0.00039 0.00257 87 2S 0.02183 0.04001 -0.00221 0.00090 0.00237 88 12 N 1S -0.00001 0.00000 0.00000 0.00000 0.00000 89 2S 0.00021 0.00000 0.00001 0.00000 0.00000 90 2PX 0.00035 0.00000 0.00004 0.00000 0.00000 91 2PY -0.00037 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 -0.00080 0.00000 0.00000 0.00000 93 3S 0.00153 0.00000 0.00003 0.00005 0.00003 94 3PX 0.00103 0.00000 0.00033 -0.00001 0.00000 95 3PY -0.00281 0.00000 0.00000 0.00000 0.00001 96 3PZ 0.00000 -0.00422 0.00000 0.00000 0.00000 97 4XX -0.00004 0.00000 0.00001 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00004 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00008 0.00000 0.00000 0.00000 0.00000 104 2S -0.00042 0.00000 -0.00007 0.00003 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00009 0.00000 0.00000 0.00000 0.00000 107 15 C 1S -0.00060 0.00000 -0.00008 0.00000 0.00000 108 2S 0.00765 0.00000 0.00203 -0.00019 -0.00029 109 2PX 0.01031 0.00000 0.00122 -0.00057 -0.00057 110 2PY -0.00197 0.00000 0.00138 -0.00009 -0.00015 111 2PZ 0.00000 0.00405 0.00000 0.00000 0.00000 112 3S 0.01078 0.00000 0.00245 -0.00056 -0.00124 113 3PX -0.00497 0.00000 0.00069 0.00021 -0.00046 114 3PY -0.00164 0.00000 0.00063 -0.00013 -0.00022 115 3PZ 0.00000 0.00200 0.00000 0.00000 0.00000 116 4XX 0.00132 0.00000 0.00005 -0.00007 -0.00003 117 4YY -0.00080 0.00000 -0.00009 0.00001 0.00002 118 4ZZ -0.00007 0.00000 -0.00003 0.00000 0.00001 119 4XY -0.00056 0.00000 -0.00004 0.00000 0.00000 120 4XZ 0.00000 0.00077 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00016 0.00000 0.00000 0.00000 122 16 O 1S 0.00006 0.00000 0.00000 0.00000 0.00000 123 2S -0.00081 0.00000 0.00000 0.00000 0.00000 124 2PX -0.00543 0.00000 0.00000 0.00001 0.00000 125 2PY 0.00012 0.00000 0.00000 0.00001 0.00000 126 2PZ 0.00000 -0.00010 0.00000 0.00000 0.00000 127 3S -0.00440 0.00000 0.00003 -0.00001 0.00002 128 3PX -0.01942 0.00000 -0.00008 0.00026 0.00005 129 3PY -0.00004 0.00000 -0.00009 0.00015 0.00002 130 3PZ 0.00000 -0.00078 0.00000 0.00000 0.00000 131 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00012 0.00000 0.00000 0.00000 0.00000 133 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 134 4XY -0.00018 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4XY 0.00088 82 4XZ 0.00000 0.00031 83 4YZ 0.00000 0.00000 0.00183 84 10 H 1S 0.00002 0.00001 0.00378 0.21128 85 2S 0.00000 0.00000 0.00082 0.10103 0.13212 86 11 H 1S 0.00002 0.00001 0.00381 -0.00038 -0.00626 87 2S 0.00000 0.00000 0.00083 -0.00626 -0.01708 88 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00006 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 91 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 92 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 93 3S 0.00003 0.00000 0.00000 -0.00002 0.00154 94 3PX 0.00005 0.00000 0.00000 -0.00012 0.00047 95 3PY -0.00002 0.00000 0.00000 -0.00006 -0.00029 96 3PZ 0.00000 0.00014 -0.00001 -0.00032 -0.00015 97 4XX 0.00000 0.00000 0.00000 0.00000 -0.00005 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 104 2S 0.00000 0.00000 0.00000 0.00014 0.00065 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00019 107 15 C 1S -0.00006 0.00000 0.00000 0.00000 0.00016 108 2S 0.00104 0.00000 0.00000 -0.00016 -0.00268 109 2PX 0.00176 0.00000 0.00000 -0.00029 -0.00326 110 2PY 0.00000 0.00000 0.00000 -0.00018 -0.00220 111 2PZ 0.00000 0.00069 0.00009 0.00005 -0.00033 112 3S 0.00053 0.00000 0.00000 -0.00275 -0.00744 113 3PX 0.00017 0.00000 0.00000 -0.00114 0.00032 114 3PY -0.00022 0.00000 0.00000 -0.00061 -0.00154 115 3PZ 0.00000 0.00045 0.00013 -0.00034 -0.00216 116 4XX -0.00010 0.00000 0.00000 -0.00001 -0.00029 117 4YY 0.00000 0.00000 0.00000 0.00002 0.00038 118 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00002 119 4XY 0.00002 0.00000 0.00000 0.00002 -0.00005 120 4XZ 0.00000 -0.00005 -0.00007 0.00004 0.00014 121 4YZ 0.00000 -0.00001 -0.00001 0.00003 0.00016 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00002 124 2PX 0.00001 0.00000 0.00000 0.00000 0.00011 125 2PY 0.00001 0.00000 0.00000 0.00000 0.00011 126 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 127 3S 0.00000 0.00000 0.00000 0.00001 0.00003 128 3PX 0.00009 0.00000 0.00000 0.00004 0.00098 129 3PY 0.00014 0.00000 0.00000 0.00003 0.00070 130 3PZ 0.00000 0.00005 0.00010 -0.00003 -0.00081 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 86 87 88 89 90 86 11 H 1S 0.21128 87 2S 0.10099 0.13215 88 12 N 1S 0.00000 0.00000 2.05769 89 2S 0.00000 0.00006 -0.02501 0.38164 90 2PX 0.00000 0.00000 0.00000 0.00000 0.48571 91 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 92 2PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 93 3S -0.00002 0.00155 -0.03537 0.34812 0.00000 94 3PX -0.00012 0.00047 0.00000 0.00000 0.13502 95 3PY -0.00006 -0.00030 0.00000 0.00000 0.00000 96 3PZ -0.00032 -0.00013 0.00000 0.00000 0.00000 97 4XX 0.00000 -0.00005 -0.00099 0.00343 0.00000 98 4YY 0.00000 0.00001 -0.00105 0.00501 0.00000 99 4ZZ 0.00000 0.00000 -0.00044 -0.01105 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00001 -0.00190 0.02993 0.00162 104 2S 0.00015 0.00066 0.00004 -0.00154 0.00045 105 14 H 1S 0.00000 0.00000 -0.00188 0.03026 0.08110 106 2S 0.00000 -0.00019 0.00017 -0.00259 0.02659 107 15 C 1S 0.00000 0.00016 0.00000 -0.00019 -0.00076 108 2S -0.00016 -0.00267 -0.00034 0.00715 0.01854 109 2PX -0.00029 -0.00325 -0.00126 0.01988 0.02385 110 2PY -0.00018 -0.00221 -0.00078 0.01189 0.02710 111 2PZ 0.00005 -0.00032 0.00000 0.00000 0.00000 112 3S -0.00277 -0.00750 0.00066 -0.00929 0.00336 113 3PX -0.00113 0.00035 0.00122 -0.01244 -0.00032 114 3PY -0.00062 -0.00156 0.00068 -0.00698 0.00247 115 3PZ -0.00034 -0.00214 0.00000 0.00000 0.00000 116 4XX -0.00001 -0.00030 -0.00005 0.00098 -0.00133 117 4YY 0.00002 0.00038 -0.00001 0.00022 0.00128 118 4ZZ 0.00000 0.00002 0.00000 -0.00026 -0.00049 119 4XY 0.00002 -0.00005 -0.00030 0.00425 0.00426 120 4XZ 0.00004 0.00014 0.00000 0.00000 0.00000 121 4YZ 0.00003 0.00016 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00002 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00011 0.00000 -0.00003 -0.00001 125 2PY 0.00000 0.00011 0.00000 -0.00004 -0.00003 126 2PZ 0.00000 -0.00010 0.00000 0.00000 0.00000 127 3S 0.00001 0.00003 0.00001 -0.00008 0.00034 128 3PX 0.00004 0.00098 0.00007 -0.00149 -0.00007 129 3PY 0.00003 0.00070 0.00006 -0.00142 -0.00037 130 3PZ -0.00003 -0.00080 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 91 92 93 94 95 91 2PY 0.48585 92 2PZ 0.00000 0.67315 93 3S 0.00000 0.00000 0.61930 94 3PX 0.00000 0.00000 0.00000 0.14308 95 3PY 0.12744 0.00000 0.00000 0.00000 0.12902 96 3PZ 0.00000 0.28787 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00166 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00421 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.01285 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.09236 0.00000 0.04288 0.00148 0.07627 104 2S 0.03031 0.00000 -0.02346 0.00040 0.04189 105 14 H 1S 0.01260 0.00000 0.04265 0.07119 0.00874 106 2S 0.00269 0.00000 -0.03618 0.03986 0.00109 107 15 C 1S -0.00051 0.00000 -0.00031 -0.00155 -0.00233 108 2S 0.01273 0.00000 0.00428 0.01674 0.01897 109 2PX 0.02748 0.00000 0.03945 0.00608 0.02411 110 2PY 0.00750 0.00000 0.01802 0.02379 -0.00120 111 2PZ 0.00000 0.01319 0.00000 0.00000 0.00000 112 3S 0.00512 0.00000 -0.03964 -0.00361 0.00690 113 3PX -0.00162 0.00000 -0.04065 0.00128 -0.00520 114 3PY -0.00006 0.00000 -0.01505 0.00077 0.00012 115 3PZ 0.00000 0.01028 0.00000 0.00000 0.00000 116 4XX 0.00279 0.00000 0.00119 -0.00116 0.00166 117 4YY -0.00092 0.00000 0.00144 0.00158 -0.00105 118 4ZZ -0.00028 0.00000 -0.00109 -0.00102 -0.00097 119 4XY 0.00200 0.00000 0.00504 0.00055 -0.00013 120 4XZ 0.00000 0.00234 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00263 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00002 -0.00002 0.00007 123 2S -0.00003 0.00000 -0.00054 0.00007 -0.00090 124 2PX -0.00007 0.00000 -0.00358 0.00001 -0.00297 125 2PY -0.00012 0.00000 -0.00288 -0.00190 -0.00070 126 2PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 127 3S -0.00105 0.00000 0.00013 0.00277 -0.00459 128 3PX -0.00235 0.00000 -0.01797 0.00119 -0.01092 129 3PY -0.00305 0.00000 -0.01123 -0.00409 -0.00333 130 3PZ 0.00000 -0.00213 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00010 -0.00003 0.00006 132 4YY 0.00001 0.00000 -0.00032 -0.00020 0.00028 133 4ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 134 4XY 0.00000 0.00000 -0.00021 0.00000 -0.00012 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3PZ 0.46073 97 4XX 0.00000 0.00147 98 4YY 0.00000 -0.00016 0.00164 99 4ZZ 0.00000 -0.00004 -0.00010 0.00090 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00059 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 -0.00094 0.00815 -0.00082 0.00018 104 2S 0.00000 -0.00178 0.00391 -0.00011 0.00000 105 14 H 1S 0.00000 0.00632 -0.00083 -0.00068 0.00174 106 2S 0.00000 0.00343 -0.00127 0.00009 0.00016 107 15 C 1S 0.00000 -0.00010 -0.00003 0.00000 -0.00020 108 2S 0.00000 0.00119 0.00010 -0.00029 0.00187 109 2PX 0.00000 -0.00150 0.00093 -0.00050 0.00105 110 2PY 0.00000 0.00161 -0.00085 -0.00034 0.00005 111 2PZ 0.02689 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00146 -0.00064 0.00016 0.00040 113 3PX 0.00000 -0.00020 0.00074 0.00042 0.00000 114 3PY 0.00000 0.00044 -0.00017 0.00023 -0.00004 115 3PZ 0.01722 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00014 -0.00028 -0.00002 -0.00011 117 4YY 0.00000 -0.00027 0.00008 0.00000 0.00001 118 4ZZ 0.00000 -0.00001 -0.00002 0.00002 -0.00006 119 4XY 0.00000 -0.00014 -0.00007 -0.00009 0.00002 120 4XZ 0.00267 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00337 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00001 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 125 2PY 0.00000 -0.00001 0.00007 0.00000 0.00003 126 2PZ -0.00298 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00002 0.00003 0.00002 -0.00003 128 3PX 0.00000 0.00003 0.00043 0.00002 0.00000 129 3PY 0.00000 -0.00021 0.00092 0.00001 0.00025 130 3PZ -0.01696 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00002 0.00000 0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 135 4XZ 0.00004 0.00000 0.00000 0.00000 0.00000 136 4YZ -0.00021 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4XZ 0.00014 102 4YZ 0.00000 0.00013 103 13 H 1S 0.00000 0.00000 0.20375 104 2S 0.00000 0.00000 0.06320 0.06109 105 14 H 1S 0.00000 0.00000 -0.00101 -0.00721 0.20121 106 2S 0.00000 0.00000 -0.00566 -0.00711 0.05916 107 15 C 1S 0.00000 0.00000 0.00000 0.00008 0.00000 108 2S 0.00000 0.00000 -0.00030 -0.00176 -0.00031 109 2PX 0.00000 0.00000 -0.00025 -0.00074 -0.00114 110 2PY 0.00000 0.00000 -0.00080 -0.00663 -0.00012 111 2PZ 0.00079 0.00063 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00284 -0.00313 -0.00076 113 3PX 0.00000 0.00000 0.00015 0.00360 -0.00074 114 3PY 0.00000 0.00000 -0.00158 -0.00083 -0.00066 115 3PZ 0.00035 0.00032 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 -0.00004 -0.00052 0.00024 117 4YY 0.00000 0.00000 0.00016 0.00068 -0.00003 118 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00000 119 4XY 0.00000 0.00000 -0.00002 -0.00036 -0.00003 120 4XZ 0.00002 0.00002 0.00000 0.00000 0.00000 121 4YZ -0.00001 -0.00003 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00002 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00008 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00033 -0.00001 126 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00001 -0.00023 -0.00017 128 3PX 0.00000 0.00000 0.00003 0.00075 -0.00007 129 3PY 0.00000 0.00000 0.00010 0.00237 -0.00047 130 3PZ 0.00004 0.00016 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00005 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.06326 107 15 C 1S 0.00015 2.05186 108 2S -0.00222 -0.01587 0.36356 109 2PX -0.00853 0.00000 0.00000 0.40941 110 2PY 0.00028 0.00000 0.00000 0.00000 0.42279 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00202 -0.02138 0.16908 0.00000 0.00000 113 3PX 0.00872 0.00000 0.00000 0.03119 0.00000 114 3PY 0.00018 0.00000 0.00000 0.00000 0.00254 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00097 -0.00111 -0.00629 0.00000 0.00000 117 4YY -0.00048 -0.00123 -0.00254 0.00000 0.00000 118 4ZZ 0.00019 -0.00071 -0.01513 0.00000 0.00000 119 4XY -0.00031 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S -0.00002 0.00000 -0.00027 -0.00004 -0.00196 123 2S 0.00022 -0.00017 0.00424 0.00076 0.02874 124 2PX 0.00167 -0.00003 0.00061 0.00690 0.00354 125 2PY -0.00057 -0.00185 0.04516 0.00364 0.10085 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00127 -0.00058 -0.01437 -0.00036 -0.00081 128 3PX 0.00818 -0.00004 0.00020 0.01051 0.00297 129 3PY -0.00244 -0.00854 0.06820 0.00284 0.05173 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00002 0.00001 -0.00069 0.00003 -0.00070 132 4YY -0.00012 -0.00083 0.00811 0.00074 0.01017 133 4ZZ 0.00001 0.00001 -0.00063 0.00001 -0.00070 134 4XY 0.00006 -0.00004 0.00026 0.00280 0.00046 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2PZ 0.28505 112 3S 0.00000 0.17717 113 3PX 0.00000 0.00000 0.07092 114 3PY 0.00000 0.00000 0.00000 0.02045 115 3PZ 0.08275 0.00000 0.00000 0.00000 0.07666 116 4XX 0.00000 -0.00197 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00412 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00588 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00089 -0.00005 0.00035 0.00000 123 2S 0.00000 -0.01518 0.00035 -0.01234 0.00000 124 2PX 0.00000 0.00069 0.03210 -0.00050 0.00000 125 2PY 0.00000 0.02101 -0.00007 -0.00131 0.00000 126 2PZ 0.02630 0.00000 0.00000 0.00000 0.02781 127 3S 0.00000 -0.05607 0.00042 -0.01935 0.00000 128 3PX 0.00000 0.00070 0.07506 -0.00054 0.00000 129 3PY 0.00000 0.03979 0.00002 -0.00037 0.00000 130 3PZ 0.05256 0.00000 0.00000 0.00000 0.06195 131 4XX 0.00000 -0.00033 -0.00004 0.00059 0.00000 132 4YY 0.00000 0.00491 -0.00004 -0.00045 0.00000 133 4ZZ 0.00000 -0.00065 0.00005 0.00060 0.00000 134 4XY 0.00000 0.00012 0.00164 -0.00002 0.00000 135 4XZ 0.00008 0.00000 0.00000 0.00000 0.00004 136 4YZ 0.00521 0.00000 0.00000 0.00000 0.00202 116 117 118 119 120 116 4XX 0.00268 117 4YY -0.00061 0.00258 118 4ZZ 0.00034 -0.00010 0.00158 119 4XY 0.00000 0.00000 0.00000 0.00607 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00105 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00001 -0.00075 0.00000 -0.00004 0.00000 123 2S -0.00079 0.00835 -0.00049 0.00045 0.00000 124 2PX 0.00021 0.00090 -0.00003 0.00811 0.00000 125 2PY -0.00169 0.00173 -0.00106 0.00136 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 127 3S -0.00252 0.01132 -0.00145 0.00014 0.00000 128 3PX -0.00017 0.00081 -0.00011 0.00892 0.00000 129 3PY -0.00471 0.00079 -0.00314 0.00031 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 131 4XX 0.00006 -0.00012 0.00002 0.00002 0.00000 132 4YY -0.00027 -0.00003 -0.00025 0.00009 0.00000 133 4ZZ 0.00002 -0.00008 0.00005 -0.00001 0.00000 134 4XY 0.00002 0.00004 -0.00001 0.00057 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 121 122 123 124 125 121 4YZ 0.00326 122 16 O 1S 0.00000 2.07831 123 2S 0.00000 -0.04213 0.49705 124 2PX 0.00000 0.00000 0.00000 0.79893 125 2PY 0.00000 0.00000 0.00000 0.00000 0.59055 126 2PZ 0.00659 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.04077 0.44957 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.27305 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.15920 130 3PZ 0.00680 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 -0.00039 -0.00597 0.00000 0.00000 132 4YY 0.00000 -0.00034 -0.00607 0.00000 0.00000 133 4ZZ 0.00000 -0.00044 -0.00423 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00075 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2PZ 0.60152 127 3S 0.00000 0.75993 128 3PX 0.00000 0.00000 0.37313 129 3PY 0.00000 0.00000 0.00000 0.17262 130 3PZ 0.20331 0.00000 0.00000 0.00000 0.27508 131 4XX 0.00000 -0.00786 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.01821 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00523 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4XX 0.00050 132 4YY -0.00003 0.00336 133 4ZZ 0.00012 -0.00003 0.00032 134 4XY 0.00000 0.00000 0.00000 0.00166 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 136 4YZ 0.00211 Gross orbital populations: 1 1 1 N 1S 1.99152 2 2S 0.76503 3 2PX 0.79806 4 2PY 0.79791 5 2PZ 0.98637 6 3S 0.83093 7 3PX 0.39632 8 3PY 0.39511 9 3PZ 0.77267 10 4XX 0.01669 11 4YY 0.02064 12 4ZZ -0.02534 13 4XY 0.00595 14 4XZ 0.00140 15 4YZ 0.00124 16 2 H 1S 0.50405 17 2S 0.15921 18 3 H 1S 0.49950 19 2S 0.16022 20 4 C 1S 1.99203 21 2S 0.72870 22 2PX 0.72286 23 2PY 0.73562 24 2PZ 0.49999 25 3S 0.29212 26 3PX 0.10982 27 3PY -0.02026 28 3PZ 0.27697 29 4XX -0.00183 30 4YY 0.01370 31 4ZZ -0.02975 32 4XY 0.04810 33 4XZ 0.00822 34 4YZ 0.02426 35 5 O 1S 1.99245 36 2S 0.89998 37 2PX 1.10866 38 2PY 0.90723 39 2PZ 0.86238 40 3S 1.05252 41 3PX 0.67663 42 3PY 0.44222 43 3PZ 0.57888 44 4XX -0.01451 45 4YY -0.00021 46 4ZZ -0.01075 47 4XY 0.00666 48 4XZ 0.00027 49 4YZ 0.00987 50 6 C 1S 1.99216 51 2S 0.67900 52 2PX 0.68880 53 2PY 0.71380 54 2PZ 0.72706 55 3S 0.61423 56 3PX 0.24815 57 3PY 0.30743 58 3PZ 0.36744 59 4XX -0.00253 60 4YY -0.00219 61 4ZZ 0.00551 62 4XY 0.00854 63 4XZ 0.00275 64 4YZ 0.01299 65 7 H 1S 0.52272 66 2S 0.30047 67 8 H 1S 0.52276 68 2S 0.30063 69 9 C 1S 1.99216 70 2S 0.67900 71 2PX 0.68880 72 2PY 0.71380 73 2PZ 0.72706 74 3S 0.61423 75 3PX 0.24815 76 3PY 0.30743 77 3PZ 0.36744 78 4XX -0.00253 79 4YY -0.00219 80 4ZZ 0.00551 81 4XY 0.00854 82 4XZ 0.00275 83 4YZ 0.01299 84 10 H 1S 0.52274 85 2S 0.30056 86 11 H 1S 0.52274 87 2S 0.30054 88 12 N 1S 1.99152 89 2S 0.76503 90 2PX 0.79806 91 2PY 0.79791 92 2PZ 0.98637 93 3S 0.83093 94 3PX 0.39632 95 3PY 0.39511 96 3PZ 0.77267 97 4XX 0.01669 98 4YY 0.02064 99 4ZZ -0.02534 100 4XY 0.00595 101 4XZ 0.00140 102 4YZ 0.00124 103 13 H 1S 0.50405 104 2S 0.15921 105 14 H 1S 0.49950 106 2S 0.16022 107 15 C 1S 1.99203 108 2S 0.72870 109 2PX 0.72286 110 2PY 0.73562 111 2PZ 0.49999 112 3S 0.29212 113 3PX 0.10982 114 3PY -0.02026 115 3PZ 0.27697 116 4XX -0.00183 117 4YY 0.01370 118 4ZZ -0.02975 119 4XY 0.04810 120 4XZ 0.00822 121 4YZ 0.02426 122 16 O 1S 1.99245 123 2S 0.89998 124 2PX 1.10866 125 2PY 0.90723 126 2PZ 0.86238 127 3S 1.05252 128 3PX 0.67663 129 3PY 0.44222 130 3PZ 0.57888 131 4XX -0.01451 132 4YY -0.00021 133 4ZZ -0.01075 134 4XY 0.00666 135 4XZ 0.00027 136 4YZ 0.00987 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.092411 0.299330 0.285245 0.289901 -0.091892 -0.127188 2 H 0.299330 0.391254 -0.021000 -0.015067 0.003517 0.003764 3 H 0.285245 -0.021000 0.382799 -0.002562 0.007565 0.008284 4 C 0.289901 -0.015067 -0.002562 4.313042 0.609562 0.280286 5 O -0.091892 0.003517 0.007565 0.609562 8.062206 -0.099832 6 C -0.127188 0.003764 0.008284 0.280286 -0.099832 5.327461 7 H 0.000987 0.000803 -0.000198 -0.024086 0.001071 0.359741 8 H 0.001029 0.000824 -0.000196 -0.024128 0.001099 0.359651 9 C 0.004262 -0.000142 -0.000203 -0.029049 0.009450 0.335937 10 H 0.000207 -0.000005 -0.000004 -0.001478 0.004420 -0.034621 11 H 0.000210 -0.000005 -0.000004 -0.001476 0.004517 -0.034668 12 N 0.000000 0.000000 0.000000 -0.000018 -0.000003 0.004262 13 H 0.000000 0.000000 0.000000 -0.000021 0.000003 -0.000142 14 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000203 15 C -0.000018 -0.000021 0.000001 0.005045 0.000590 -0.029049 16 O -0.000003 0.000003 0.000000 0.000590 -0.000002 0.009451 7 8 9 10 11 12 1 N 0.000987 0.001029 0.004262 0.000207 0.000210 0.000000 2 H 0.000803 0.000824 -0.000142 -0.000005 -0.000005 0.000000 3 H -0.000198 -0.000196 -0.000203 -0.000004 -0.000004 0.000000 4 C -0.024086 -0.024128 -0.029049 -0.001478 -0.001476 -0.000018 5 O 0.001071 0.001099 0.009450 0.004420 0.004517 -0.000003 6 C 0.359741 0.359651 0.335937 -0.034621 -0.034668 0.004262 7 H 0.545317 -0.029976 -0.034622 0.004855 -0.003868 0.000208 8 H -0.029976 0.545557 -0.034668 -0.003871 0.004859 0.000209 9 C -0.034622 -0.034668 5.327463 0.359711 0.359681 -0.127188 10 H 0.004855 -0.003871 0.359711 0.545470 -0.029976 0.000996 11 H -0.003868 0.004859 0.359681 -0.029976 0.545404 0.001020 12 N 0.000208 0.000209 -0.127188 0.000996 0.001020 7.092411 13 H -0.000005 -0.000005 0.003764 0.000806 0.000821 0.299331 14 H -0.000004 -0.000004 0.008284 -0.000198 -0.000197 0.285245 15 C -0.001477 -0.001476 0.280286 -0.024087 -0.024127 0.289901 16 O 0.004446 0.004492 -0.099833 0.001078 0.001092 -0.091892 13 14 15 16 1 N 0.000000 0.000000 -0.000018 -0.000003 2 H 0.000000 0.000000 -0.000021 0.000003 3 H 0.000000 0.000000 0.000001 0.000000 4 C -0.000021 0.000001 0.005045 0.000590 5 O 0.000003 0.000000 0.000590 -0.000002 6 C -0.000142 -0.000203 -0.029049 0.009451 7 H -0.000005 -0.000004 -0.001477 0.004446 8 H -0.000005 -0.000004 -0.001476 0.004492 9 C 0.003764 0.008284 0.280286 -0.099833 10 H 0.000806 -0.000198 -0.024087 0.001078 11 H 0.000821 -0.000197 -0.024127 0.001092 12 N 0.299331 0.285245 0.289901 -0.091892 13 H 0.391254 -0.021000 -0.015067 0.003517 14 H -0.021000 0.382799 -0.002562 0.007565 15 C -0.015067 -0.002562 4.313041 0.609563 16 O 0.003517 0.007565 0.609563 8.062206 Mulliken atomic charges: 1 1 N -0.754481 2 H 0.336743 3 H 0.340273 4 C 0.599457 5 O -0.512272 6 C -0.363134 7 H 0.176808 8 H 0.176605 9 C -0.363134 10 H 0.176697 11 H 0.176717 12 N -0.754481 13 H 0.336743 14 H 0.340273 15 C 0.599456 16 O -0.512271 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.077465 2 H 0.000000 3 H 0.000000 4 C 0.599457 5 O -0.512272 6 C -0.009720 7 H 0.000000 8 H 0.000000 9 C -0.009721 10 H 0.000000 11 H 0.000000 12 N -0.077465 13 H 0.000000 14 H 0.000000 15 C 0.599456 16 O -0.512271 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.722627 2 H 0.218397 3 H 0.210847 4 C 1.051768 5 O -0.750810 6 C -0.005444 7 H -0.001104 8 H -0.001026 9 C -0.005444 10 H -0.001229 11 H -0.000900 12 N -0.722628 13 H 0.218397 14 H 0.210847 15 C 1.051768 16 O -0.750810 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.293384 2 H 0.000000 3 H 0.000000 4 C 1.051768 5 O -0.750810 6 C -0.007573 7 H 0.000000 8 H 0.000000 9 C -0.007573 10 H 0.000000 11 H 0.000000 12 N -0.293384 13 H 0.000000 14 H 0.000000 15 C 1.051768 16 O -0.750810 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1341.3098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0048 Tot= 0.0048 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9475 YY= -49.1910 ZZ= -47.2423 XY= -17.7473 XZ= 0.0129 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8461 YY= -5.3974 ZZ= -3.4487 XY= -17.7473 XZ= 0.0129 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0091 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0277 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0198 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -935.2509 YYYY= -250.5386 ZZZZ= -54.6893 XXXY= -107.7044 XXXZ= 0.2608 YYYX= -57.3471 YYYZ= -0.0392 ZZZX= -0.0102 ZZZY= 0.0149 XXYY= -258.5266 XXZZ= -245.2055 YYZZ= -51.7099 XXYZ= -0.0500 YYXZ= 0.0408 ZZXY= 6.5437 N-N= 3.650092450753D+02 E-N=-1.705191661237D+03 KE= 4.134179768704D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.10859 29.02680 2 (A)--O -19.10859 29.02674 3 (A)--O -14.35482 21.95495 4 (A)--O -14.35482 21.95491 5 (A)--O -10.28658 15.88689 6 (A)--O -10.28658 15.88617 7 (A)--O -10.19382 15.88085 8 (A)--O -10.19360 15.88702 9 (A)--O -1.02749 2.48394 10 (A)--O -1.02583 2.51299 11 (A)--O -0.90047 2.08981 12 (A)--O -0.90028 2.10190 13 (A)--O -0.78522 1.45797 14 (A)--O -0.68306 1.53590 15 (A)--O -0.59363 1.73410 16 (A)--O -0.56672 1.67655 17 (A)--O -0.53836 1.38722 18 (A)--O -0.53047 1.31468 19 (A)--O -0.48756 1.53520 20 (A)--O -0.47583 0.94967 21 (A)--O -0.44315 2.02594 22 (A)--O -0.41490 1.30911 23 (A)--O -0.40440 2.28959 24 (A)--O -0.38288 1.77214 25 (A)--O -0.36919 1.55433 26 (A)--O -0.36912 1.59135 27 (A)--O -0.34262 1.30517 28 (A)--O -0.26464 1.97908 29 (A)--O -0.26419 1.94616 30 (A)--O -0.25268 2.24801 31 (A)--O -0.24195 2.40385 32 (A)--V 0.02864 1.93747 33 (A)--V 0.03766 1.95008 34 (A)--V 0.07217 1.16189 35 (A)--V 0.07695 1.14449 36 (A)--V 0.11525 1.02650 37 (A)--V 0.11948 1.09256 38 (A)--V 0.14105 1.08732 39 (A)--V 0.15766 1.07170 40 (A)--V 0.16687 1.13053 41 (A)--V 0.21163 1.73154 42 (A)--V 0.21440 1.19242 43 (A)--V 0.24170 2.20050 44 (A)--V 0.26962 2.06020 45 (A)--V 0.33057 1.96420 46 (A)--V 0.34633 2.16276 47 (A)--V 0.38265 1.98471 48 (A)--V 0.39054 2.15612 49 (A)--V 0.53562 1.89331 50 (A)--V 0.53840 1.82714 51 (A)--V 0.55630 2.04307 52 (A)--V 0.56020 2.29929 53 (A)--V 0.59646 2.05560 54 (A)--V 0.61215 2.14574 55 (A)--V 0.65180 2.25808 56 (A)--V 0.66162 2.84170 57 (A)--V 0.66530 2.34455 58 (A)--V 0.68073 3.15021 59 (A)--V 0.69975 3.11737 60 (A)--V 0.72446 2.26184 61 (A)--V 0.72718 2.71657 62 (A)--V 0.74449 2.42633 63 (A)--V 0.76405 2.42775 64 (A)--V 0.83446 2.59442 65 (A)--V 0.84396 2.36038 66 (A)--V 0.85847 2.77910 67 (A)--V 0.86260 2.55159 68 (A)--V 0.87315 2.55185 69 (A)--V 0.87860 3.02556 70 (A)--V 0.88451 3.29498 71 (A)--V 0.88599 3.13891 72 (A)--V 0.89706 2.36882 73 (A)--V 0.93091 2.27283 74 (A)--V 0.94142 2.70711 75 (A)--V 0.96532 2.62244 76 (A)--V 0.99010 2.60668 77 (A)--V 1.02357 3.49337 78 (A)--V 1.10753 3.01495 79 (A)--V 1.11365 3.11625 80 (A)--V 1.17056 2.76781 81 (A)--V 1.25079 2.83802 82 (A)--V 1.30427 2.58900 83 (A)--V 1.31605 2.46207 84 (A)--V 1.32582 2.77075 85 (A)--V 1.33921 2.68291 86 (A)--V 1.39567 2.58607 87 (A)--V 1.41118 2.59471 88 (A)--V 1.45255 2.63715 89 (A)--V 1.56845 2.81933 90 (A)--V 1.62990 2.77693 91 (A)--V 1.64518 2.81153 92 (A)--V 1.69246 2.85833 93 (A)--V 1.71218 3.03730 94 (A)--V 1.72435 2.89501 95 (A)--V 1.74217 3.05060 96 (A)--V 1.81041 2.84417 97 (A)--V 1.82762 3.15725 98 (A)--V 1.84178 3.09032 99 (A)--V 1.85718 2.93542 100 (A)--V 1.87123 3.17065 101 (A)--V 1.92063 3.45051 102 (A)--V 1.92651 3.16111 103 (A)--V 1.93715 3.29941 104 (A)--V 1.99803 3.26041 105 (A)--V 2.03768 3.29538 106 (A)--V 2.05249 3.33644 107 (A)--V 2.07093 3.50801 108 (A)--V 2.13313 3.77345 109 (A)--V 2.19368 3.52960 110 (A)--V 2.20786 3.69658 111 (A)--V 2.26370 3.84217 112 (A)--V 2.26810 3.84122 113 (A)--V 2.27923 3.59509 114 (A)--V 2.39465 3.68597 115 (A)--V 2.43224 3.96427 116 (A)--V 2.47156 3.78729 117 (A)--V 2.49577 4.02949 118 (A)--V 2.53754 4.21559 119 (A)--V 2.62444 4.41923 120 (A)--V 2.62919 3.85996 121 (A)--V 2.64842 3.89420 122 (A)--V 2.70679 4.46786 123 (A)--V 2.84767 4.64486 124 (A)--V 2.84912 4.68321 125 (A)--V 2.96823 5.02078 126 (A)--V 3.01256 5.12482 127 (A)--V 3.08592 4.72369 128 (A)--V 3.11104 4.80852 129 (A)--V 3.79664 10.05117 130 (A)--V 3.80735 10.07052 131 (A)--V 4.00230 10.24526 132 (A)--V 4.06792 10.31226 133 (A)--V 4.19720 10.62678 134 (A)--V 4.36645 11.01975 135 (A)--V 4.44752 10.72657 136 (A)--V 4.58230 10.52031 Total kinetic energy from orbitals= 4.134179768704D+02 Exact polarizability: 71.860 -4.998 65.593 0.021 -0.002 35.340 Approx polarizability: 81.394 -5.730 114.614 0.030 -0.008 52.461 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000103598 0.000156708 -0.000001873 2 1 -0.000009921 -0.000007501 -0.000001911 3 1 0.000069413 0.000014056 -0.000001105 4 6 -0.000151495 -0.000139352 0.000020642 5 8 0.000098882 0.000096612 -0.000010253 6 6 0.000065457 -0.000114990 -0.000003897 7 1 0.000003040 -0.000005532 0.000023766 8 1 0.000003272 -0.000000853 -0.000026105 9 6 -0.000065410 0.000115030 0.000016105 10 1 -0.000004437 0.000005085 -0.000022595 11 1 -0.000001894 0.000001321 0.000027243 12 7 0.000103619 -0.000156648 0.000015401 13 1 0.000009967 0.000007508 0.000002600 14 1 -0.000069384 -0.000014189 0.000000488 15 6 0.000151317 0.000139413 -0.000062959 16 8 -0.000098830 -0.000096669 0.000024453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156708 RMS 0.000071745 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000104( 1) 0.000157( 17) -0.000002( 33) 2 H -0.000010( 2) -0.000008( 18) -0.000002( 34) 3 H 0.000069( 3) 0.000014( 19) -0.000001( 35) 4 C -0.000151( 4) -0.000139( 20) 0.000021( 36) 5 O 0.000099( 5) 0.000097( 21) -0.000010( 37) 6 C 0.000065( 6) -0.000115( 22) -0.000004( 38) 7 H 0.000003( 7) -0.000006( 23) 0.000024( 39) 8 H 0.000003( 8) -0.000001( 24) -0.000026( 40) 9 C -0.000065( 9) 0.000115( 25) 0.000016( 41) 10 H -0.000004( 10) 0.000005( 26) -0.000023( 42) 11 H -0.000002( 11) 0.000001( 27) 0.000027( 43) 12 N 0.000104( 12) -0.000157( 28) 0.000015( 44) 13 H 0.000010( 13) 0.000008( 29) 0.000003( 45) 14 H -0.000069( 14) -0.000014( 30) 0.000000( 46) 15 C 0.000151( 15) 0.000139( 31) -0.000063( 47) 16 O -0.000099( 16) -0.000097( 32) 0.000024( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000156708 RMS 0.000071745 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 31 alpha electrons 31 beta electrons nuclear repulsion energy 365.0092450753 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 365.0092450753 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) = -417.224856915 A.U. after 9 cycles Convg = 0.9847D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 136 NOA= 31 NOB= 31 NVA= 105 NVB= 105 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. Inv2: IOpt= 1 Iter= 1 AM= 5.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 57.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.11464 -19.10256 -14.36268 -14.34700 -10.29223 Alpha occ. eigenvalues -- -10.28093 -10.19550 -10.19195 -1.03283 -1.02052 Alpha occ. eigenvalues -- -0.90786 -0.89291 -0.78531 -0.68316 -0.59474 Alpha occ. eigenvalues -- -0.56606 -0.54145 -0.52710 -0.48771 -0.47602 Alpha occ. eigenvalues -- -0.44317 -0.41518 -0.40488 -0.38227 -0.36926 Alpha occ. eigenvalues -- -0.36883 -0.34213 -0.27174 -0.25709 -0.25514 Alpha occ. eigenvalues -- -0.23949 Alpha virt. eigenvalues -- 0.02607 0.04020 0.06561 0.08299 0.11123 Alpha virt. eigenvalues -- 0.12106 0.14296 0.15760 0.16771 0.21150 Alpha virt. eigenvalues -- 0.21448 0.24164 0.26960 0.32981 0.34664 Alpha virt. eigenvalues -- 0.38238 0.39144 0.53547 0.53749 0.55703 Alpha virt. eigenvalues -- 0.56000 0.59653 0.61192 0.65167 0.65903 Alpha virt. eigenvalues -- 0.66741 0.67986 0.70089 0.72495 0.72633 Alpha virt. eigenvalues -- 0.74460 0.76503 0.83452 0.84275 0.85726 Alpha virt. eigenvalues -- 0.86256 0.87317 0.87630 0.88139 0.89186 Alpha virt. eigenvalues -- 0.89861 0.93086 0.94151 0.96538 0.99045 Alpha virt. eigenvalues -- 1.02332 1.10782 1.11330 1.17086 1.25079 Alpha virt. eigenvalues -- 1.30377 1.31602 1.32450 1.34095 1.39344 Alpha virt. eigenvalues -- 1.41342 1.45272 1.56842 1.62728 1.64769 Alpha virt. eigenvalues -- 1.69204 1.71255 1.72429 1.74204 1.81016 Alpha virt. eigenvalues -- 1.82703 1.84185 1.85741 1.87178 1.92064 Alpha virt. eigenvalues -- 1.92659 1.93718 1.99781 2.03773 2.05184 Alpha virt. eigenvalues -- 2.07169 2.13292 2.19360 2.20816 2.25929 Alpha virt. eigenvalues -- 2.27259 2.27929 2.39443 2.43198 2.47183 Alpha virt. eigenvalues -- 2.49591 2.53757 2.62420 2.62756 2.65005 Alpha virt. eigenvalues -- 2.70711 2.84407 2.85268 2.96766 3.01309 Alpha virt. eigenvalues -- 3.08503 3.11205 3.79244 3.81152 4.00182 Alpha virt. eigenvalues -- 4.06838 4.19713 4.36636 4.44760 4.58237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.103021 0.298691 0.282645 0.283454 -0.092263 -0.126420 2 H 0.298691 0.392266 -0.021434 -0.014309 0.003527 0.003751 3 H 0.282645 -0.021434 0.392165 -0.002041 0.007996 0.008475 4 C 0.283454 -0.014309 -0.002041 4.318568 0.610025 0.281893 5 O -0.092263 0.003527 0.007996 0.610025 8.063192 -0.099683 6 C -0.126420 0.003751 0.008475 0.281893 -0.099683 5.325876 7 H 0.000932 0.000836 -0.000205 -0.024479 0.001082 0.359558 8 H 0.000973 0.000857 -0.000203 -0.024526 0.001110 0.359475 9 C 0.004227 -0.000146 -0.000208 -0.029499 0.009143 0.335842 10 H 0.000202 -0.000004 -0.000004 -0.001584 0.004261 -0.034905 11 H 0.000205 -0.000004 -0.000004 -0.001585 0.004355 -0.034945 12 N 0.000000 0.000000 0.000000 -0.000016 -0.000003 0.004296 13 H 0.000000 0.000000 0.000000 -0.000022 0.000003 -0.000138 14 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000198 15 C -0.000020 -0.000020 0.000001 0.005047 0.000565 -0.028604 16 O -0.000003 0.000003 0.000000 0.000615 -0.000002 0.009752 7 8 9 10 11 12 1 N 0.000932 0.000973 0.004227 0.000202 0.000205 0.000000 2 H 0.000836 0.000857 -0.000146 -0.000004 -0.000004 0.000000 3 H -0.000205 -0.000203 -0.000208 -0.000004 -0.000004 0.000000 4 C -0.024479 -0.024526 -0.029499 -0.001584 -0.001585 -0.000016 5 O 0.001082 0.001110 0.009143 0.004261 0.004355 -0.000003 6 C 0.359558 0.359475 0.335842 -0.034905 -0.034945 0.004296 7 H 0.544370 -0.029799 -0.034350 0.004856 -0.003870 0.000213 8 H -0.029799 0.544618 -0.034402 -0.003874 0.004861 0.000214 9 C -0.034350 -0.034402 5.329699 0.359846 0.359814 -0.127936 10 H 0.004856 -0.003874 0.359846 0.546440 -0.030161 0.001051 11 H -0.003870 0.004861 0.359814 -0.030161 0.546367 0.001077 12 N 0.000213 0.000214 -0.127936 0.001051 0.001077 7.082149 13 H -0.000005 -0.000005 0.003785 0.000775 0.000790 0.299949 14 H -0.000004 -0.000004 0.008097 -0.000191 -0.000190 0.287565 15 C -0.001361 -0.001358 0.278314 -0.023679 -0.023717 0.296173 16 O 0.004612 0.004659 -0.099976 0.001067 0.001080 -0.091537 13 14 15 16 1 N 0.000000 0.000000 -0.000020 -0.000003 2 H 0.000000 0.000000 -0.000020 0.000003 3 H 0.000000 0.000000 0.000001 0.000000 4 C -0.000022 0.000001 0.005047 0.000615 5 O 0.000003 0.000000 0.000565 -0.000002 6 C -0.000138 -0.000198 -0.028604 0.009752 7 H -0.000005 -0.000004 -0.001361 0.004612 8 H -0.000005 -0.000004 -0.001358 0.004659 9 C 0.003785 0.008097 0.278314 -0.099976 10 H 0.000775 -0.000191 -0.023679 0.001067 11 H 0.000790 -0.000190 -0.023717 0.001080 12 N 0.299949 0.287565 0.296173 -0.091537 13 H 0.390244 -0.020563 -0.015825 0.003507 14 H -0.020563 0.373772 -0.003038 0.007153 15 C -0.015825 -0.003038 4.308119 0.609010 16 O 0.003507 0.007153 0.609010 8.061264 Mulliken atomic charges: 1 1 N -0.755643 2 H 0.335986 3 H 0.332820 4 C 0.598459 5 O -0.513307 6 C -0.364024 7 H 0.177616 8 H 0.177407 9 C -0.362251 10 H 0.175904 11 H 0.175927 12 N -0.753194 13 H 0.337507 14 H 0.347601 15 C 0.600394 16 O -0.511203 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.086837 2 H 0.000000 3 H 0.000000 4 C 0.598459 5 O -0.513307 6 C -0.009001 7 H 0.000000 8 H 0.000000 9 C -0.010420 10 H 0.000000 11 H 0.000000 12 N -0.068086 13 H 0.000000 14 H 0.000000 15 C 0.600394 16 O -0.511203 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.720954 2 H 0.216873 3 H 0.201522 4 C 1.050526 5 O -0.751346 6 C -0.006451 7 H 0.000342 8 H 0.000413 9 C -0.004486 10 H -0.002633 11 H -0.002306 12 N -0.724014 13 H 0.219925 14 H 0.219961 15 C 1.052952 16 O -0.750325 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.302558 2 H 0.000000 3 H 0.000000 4 C 1.050526 5 O -0.751346 6 C -0.005695 7 H 0.000000 8 H 0.000000 9 C -0.009426 10 H 0.000000 11 H 0.000000 12 N -0.284128 13 H 0.000000 14 H 0.000000 15 C 1.052952 16 O -0.750325 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1341.3128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3452 Y= 0.0240 Z= 0.0047 Tot= 0.3460 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9515 YY= -49.1909 ZZ= -47.2425 XY= -17.7476 XZ= 0.0127 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8435 YY= -5.3959 ZZ= -3.4476 XY= -17.7476 XZ= 0.0127 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.2587 YYY= 0.0636 ZZZ= -0.0093 XYY= -0.4149 XXY= 0.4677 XXZ= 0.0267 XZZ= -0.1529 YZZ= 0.0088 YYZ= 0.0197 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -935.3749 YYYY= -250.5389 ZZZZ= -54.6899 XXXY= -107.7030 XXXZ= 0.2587 YYYX= -57.3466 YYYZ= -0.0391 ZZZX= -0.0104 ZZZY= 0.0150 XXYY= -258.5274 XXZZ= -245.2085 YYZZ= -51.7101 XXYZ= -0.0493 YYXZ= 0.0407 ZZXY= 6.5433 N-N= 3.650092450753D+02 E-N=-1.705191413473D+03 KE= 4.134180291764D+02 Exact polarizability: 71.876 -5.000 65.595 0.021 -0.002 35.337 Approx polarizability: 81.428 -5.733 114.625 0.030 -0.008 52.462 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001908615 -0.000597807 -0.000000361 2 1 -0.000332864 0.000059016 -0.000001742 3 1 -0.000273814 -0.000062895 -0.000000509 4 6 -0.002861492 0.000805606 0.000016065 5 8 0.001520065 -0.000318658 -0.000009081 6 6 0.000162808 0.000291280 -0.000001843 7 1 -0.000055913 -0.000077111 0.000032856 8 1 -0.000051833 -0.000078584 -0.000036051 9 6 0.000415061 0.000399030 0.000018113 10 1 -0.000039956 -0.000069958 -0.000009300 11 1 -0.000045443 -0.000072132 0.000013332 12 7 0.001582405 -0.000742502 0.000014710 13 1 -0.000323335 0.000042883 0.000003034 14 1 -0.000320503 0.000066892 0.000000963 15 6 -0.002641877 0.000460136 -0.000064578 16 8 0.001358074 -0.000105197 0.000024392 ------------------------------------------------------------------- Cartesian Forces: Max 0.002861492 RMS 0.000767044 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 31 alpha electrons 31 beta electrons nuclear repulsion energy 365.0092450753 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 365.0092450753 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) = -417.224856915 A.U. after 9 cycles Convg = 0.9847D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 136 NOA= 31 NOB= 31 NVA= 105 NVB= 105 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. Inv2: IOpt= 1 Iter= 1 AM= 9.83D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 57.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.11464 -19.10256 -14.36268 -14.34700 -10.29223 Alpha occ. eigenvalues -- -10.28093 -10.19550 -10.19195 -1.03283 -1.02052 Alpha occ. eigenvalues -- -0.90786 -0.89291 -0.78531 -0.68316 -0.59474 Alpha occ. eigenvalues -- -0.56606 -0.54145 -0.52710 -0.48771 -0.47602 Alpha occ. eigenvalues -- -0.44317 -0.41518 -0.40488 -0.38227 -0.36926 Alpha occ. eigenvalues -- -0.36883 -0.34213 -0.27174 -0.25709 -0.25514 Alpha occ. eigenvalues -- -0.23949 Alpha virt. eigenvalues -- 0.02607 0.04020 0.06561 0.08299 0.11123 Alpha virt. eigenvalues -- 0.12106 0.14296 0.15760 0.16771 0.21150 Alpha virt. eigenvalues -- 0.21448 0.24164 0.26960 0.32981 0.34664 Alpha virt. eigenvalues -- 0.38238 0.39144 0.53547 0.53749 0.55703 Alpha virt. eigenvalues -- 0.56000 0.59653 0.61192 0.65167 0.65903 Alpha virt. eigenvalues -- 0.66741 0.67986 0.70089 0.72495 0.72633 Alpha virt. eigenvalues -- 0.74460 0.76503 0.83452 0.84275 0.85726 Alpha virt. eigenvalues -- 0.86256 0.87317 0.87630 0.88139 0.89186 Alpha virt. eigenvalues -- 0.89861 0.93086 0.94151 0.96538 0.99045 Alpha virt. eigenvalues -- 1.02332 1.10782 1.11330 1.17086 1.25079 Alpha virt. eigenvalues -- 1.30377 1.31602 1.32450 1.34095 1.39344 Alpha virt. eigenvalues -- 1.41342 1.45272 1.56842 1.62728 1.64769 Alpha virt. eigenvalues -- 1.69204 1.71255 1.72429 1.74204 1.81016 Alpha virt. eigenvalues -- 1.82703 1.84185 1.85741 1.87178 1.92064 Alpha virt. eigenvalues -- 1.92659 1.93718 1.99781 2.03773 2.05184 Alpha virt. eigenvalues -- 2.07169 2.13292 2.19360 2.20816 2.25929 Alpha virt. eigenvalues -- 2.27259 2.27929 2.39443 2.43198 2.47183 Alpha virt. eigenvalues -- 2.49591 2.53757 2.62420 2.62756 2.65004 Alpha virt. eigenvalues -- 2.70711 2.84407 2.85268 2.96766 3.01309 Alpha virt. eigenvalues -- 3.08503 3.11205 3.79244 3.81152 4.00182 Alpha virt. eigenvalues -- 4.06838 4.19713 4.36636 4.44760 4.58237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.082149 0.299949 0.287565 0.296172 -0.091537 -0.127935 2 H 0.299949 0.390244 -0.020563 -0.015825 0.003507 0.003785 3 H 0.287565 -0.020563 0.373772 -0.003038 0.007153 0.008097 4 C 0.296172 -0.015825 -0.003038 4.308119 0.609010 0.278314 5 O -0.091537 0.003507 0.007153 0.609010 8.061264 -0.099975 6 C -0.127935 0.003785 0.008097 0.278314 -0.099975 5.329696 7 H 0.001042 0.000773 -0.000191 -0.023680 0.001060 0.359879 8 H 0.001086 0.000792 -0.000190 -0.023717 0.001087 0.359782 9 C 0.004296 -0.000138 -0.000198 -0.028604 0.009752 0.335842 10 H 0.000212 -0.000005 -0.000004 -0.001362 0.004586 -0.034349 11 H 0.000215 -0.000006 -0.000004 -0.001357 0.004685 -0.034403 12 N 0.000000 0.000000 0.000000 -0.000020 -0.000003 0.004227 13 H 0.000000 0.000000 0.000000 -0.000020 0.000003 -0.000146 14 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000208 15 C -0.000016 -0.000022 0.000001 0.005047 0.000615 -0.029499 16 O -0.000003 0.000003 0.000000 0.000565 -0.000002 0.009143 7 8 9 10 11 12 1 N 0.001042 0.001086 0.004296 0.000212 0.000215 0.000000 2 H 0.000773 0.000792 -0.000138 -0.000005 -0.000006 0.000000 3 H -0.000191 -0.000190 -0.000198 -0.000004 -0.000004 0.000000 4 C -0.023680 -0.023717 -0.028604 -0.001362 -0.001357 -0.000020 5 O 0.001060 0.001087 0.009752 0.004586 0.004685 -0.000003 6 C 0.359879 0.359782 0.335842 -0.034349 -0.034403 0.004227 7 H 0.546288 -0.030161 -0.034905 0.004856 -0.003870 0.000203 8 H -0.030161 0.546520 -0.034945 -0.003873 0.004861 0.000204 9 C -0.034905 -0.034945 5.325878 0.359531 0.359502 -0.126421 10 H 0.004856 -0.003873 0.359531 0.544523 -0.029799 0.000941 11 H -0.003870 0.004861 0.359502 -0.029799 0.544464 0.000964 12 N 0.000203 0.000204 -0.126421 0.000941 0.000964 7.103021 13 H -0.000004 -0.000004 0.003751 0.000838 0.000854 0.298692 14 H -0.000004 -0.000004 0.008475 -0.000205 -0.000204 0.282645 15 C -0.001584 -0.001585 0.281893 -0.024482 -0.024523 0.283454 16 O 0.004286 0.004331 -0.099684 0.001088 0.001103 -0.092263 13 14 15 16 1 N 0.000000 0.000000 -0.000016 -0.000003 2 H 0.000000 0.000000 -0.000022 0.000003 3 H 0.000000 0.000000 0.000001 0.000000 4 C -0.000020 0.000001 0.005047 0.000565 5 O 0.000003 0.000000 0.000615 -0.000002 6 C -0.000146 -0.000208 -0.029499 0.009143 7 H -0.000004 -0.000004 -0.001584 0.004286 8 H -0.000004 -0.000004 -0.001585 0.004331 9 C 0.003751 0.008475 0.281893 -0.099684 10 H 0.000838 -0.000205 -0.024482 0.001088 11 H 0.000854 -0.000204 -0.024523 0.001103 12 N 0.298692 0.282645 0.283454 -0.092263 13 H 0.392266 -0.021434 -0.014310 0.003527 14 H -0.021434 0.392165 -0.002041 0.007996 15 C -0.014310 -0.002041 4.318567 0.610026 16 O 0.003527 0.007996 0.610026 8.063191 Mulliken atomic charges: 1 1 N -0.753194 2 H 0.337507 3 H 0.347601 4 C 0.600395 5 O -0.511203 6 C -0.362250 7 H 0.176013 8 H 0.175817 9 C -0.364025 10 H 0.177505 11 H 0.177519 12 N -0.755643 13 H 0.335986 14 H 0.332820 15 C 0.598459 16 O -0.513307 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.068086 2 H 0.000000 3 H 0.000000 4 C 0.600395 5 O -0.511203 6 C -0.010419 7 H 0.000000 8 H 0.000000 9 C -0.009001 10 H 0.000000 11 H 0.000000 12 N -0.086837 13 H 0.000000 14 H 0.000000 15 C 0.598459 16 O -0.513307 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.724014 2 H 0.219925 3 H 0.219961 4 C 1.052952 5 O -0.750326 6 C -0.004486 7 H -0.002513 8 H -0.002427 9 C -0.006451 10 H 0.000213 11 H 0.000543 12 N -0.720954 13 H 0.216873 14 H 0.201522 15 C 1.050526 16 O -0.751345 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.284128 2 H 0.000000 3 H 0.000000 4 C 1.052952 5 O -0.750326 6 C -0.009426 7 H 0.000000 8 H 0.000000 9 C -0.005695 10 H 0.000000 11 H 0.000000 12 N -0.302559 13 H 0.000000 14 H 0.000000 15 C 1.050526 16 O -0.751345 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1341.3128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3452 Y= -0.0240 Z= 0.0049 Tot= 0.3460 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9515 YY= -49.1909 ZZ= -47.2425 XY= -17.7476 XZ= 0.0130 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8435 YY= -5.3959 ZZ= -3.4476 XY= -17.7476 XZ= 0.0130 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2588 YYY= -0.0635 ZZZ= -0.0088 XYY= 0.4148 XXY= -0.4676 XXZ= 0.0287 XZZ= 0.1530 YZZ= -0.0088 YYZ= 0.0199 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -935.3749 YYYY= -250.5389 ZZZZ= -54.6899 XXXY= -107.7030 XXXZ= 0.2628 YYYX= -57.3466 YYYZ= -0.0394 ZZZX= -0.0099 ZZZY= 0.0149 XXYY= -258.5274 XXZZ= -245.2085 YYZZ= -51.7101 XXYZ= -0.0508 YYXZ= 0.0409 ZZXY= 6.5433 N-N= 3.650092450753D+02 E-N=-1.705191413516D+03 KE= 4.134180291702D+02 Exact polarizability: 71.876 -5.000 65.595 0.021 -0.002 35.337 Approx polarizability: 81.428 -5.733 114.625 0.030 -0.009 52.462 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001582385 0.000742490 -0.000002671 2 1 0.000323332 -0.000042929 -0.000002129 3 1 0.000320368 -0.000066902 -0.000001468 4 6 0.002642079 -0.000460029 0.000024098 5 8 -0.001358177 0.000105175 -0.000010680 6 6 -0.000415063 -0.000399059 -0.000006539 7 1 0.000040018 0.000071380 0.000010560 8 1 0.000045397 0.000070727 -0.000012098 9 6 -0.000162809 -0.000291321 0.000014715 10 1 0.000055381 0.000078588 -0.000031788 11 1 0.000052384 0.000077127 0.000037089 12 7 -0.001908599 0.000597798 0.000015409 13 1 0.000332861 -0.000059062 0.000002224 14 1 0.000273680 0.000062887 -0.000000245 15 6 0.002861699 -0.000805508 -0.000060204 16 8 -0.001520168 0.000318638 0.000023727 ------------------------------------------------------------------- Cartesian Forces: Max 0.002861699 RMS 0.000767072 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 31 alpha electrons 31 beta electrons nuclear repulsion energy 365.0092450753 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 365.0092450753 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) = -417.224845733 A.U. after 10 cycles Convg = 0.4122D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 136 NOA= 31 NOB= 31 NVA= 105 NVB= 105 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. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 57.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10928 -19.10792 -14.35597 -14.35370 -10.28677 Alpha occ. eigenvalues -- -10.28638 -10.19480 -10.19263 -1.02773 -1.02561 Alpha occ. eigenvalues -- -0.90132 -0.89944 -0.78524 -0.68306 -0.59367 Alpha occ. eigenvalues -- -0.56672 -0.53851 -0.53032 -0.48757 -0.47585 Alpha occ. eigenvalues -- -0.44320 -0.41491 -0.40438 -0.38287 -0.36920 Alpha occ. eigenvalues -- -0.36911 -0.34262 -0.26475 -0.26407 -0.25277 Alpha occ. eigenvalues -- -0.24187 Alpha virt. eigenvalues -- 0.02863 0.03766 0.07039 0.07857 0.11496 Alpha virt. eigenvalues -- 0.11967 0.14096 0.15755 0.16716 0.21162 Alpha virt. eigenvalues -- 0.21452 0.24170 0.26963 0.33055 0.34633 Alpha virt. eigenvalues -- 0.38263 0.39056 0.53560 0.53839 0.55630 Alpha virt. eigenvalues -- 0.56016 0.59646 0.61217 0.65178 0.66135 Alpha virt. eigenvalues -- 0.66554 0.68069 0.69977 0.72450 0.72715 Alpha virt. eigenvalues -- 0.74449 0.76408 0.83437 0.84368 0.85865 Alpha virt. eigenvalues -- 0.86250 0.87333 0.87852 0.88236 0.88814 Alpha virt. eigenvalues -- 0.89716 0.93069 0.94164 0.96527 0.99021 Alpha virt. eigenvalues -- 1.02353 1.10757 1.11360 1.17060 1.25080 Alpha virt. eigenvalues -- 1.30422 1.31605 1.32582 1.33926 1.39566 Alpha virt. eigenvalues -- 1.41117 1.45254 1.56845 1.62983 1.64524 Alpha virt. eigenvalues -- 1.69246 1.71218 1.72434 1.74217 1.81039 Alpha virt. eigenvalues -- 1.82759 1.84178 1.85719 1.87123 1.92062 Alpha virt. eigenvalues -- 1.92651 1.93714 1.99803 2.03768 2.05249 Alpha virt. eigenvalues -- 2.07092 2.13312 2.19367 2.20786 2.26344 Alpha virt. eigenvalues -- 2.26835 2.27923 2.39465 2.43223 2.47156 Alpha virt. eigenvalues -- 2.49577 2.53754 2.62443 2.62916 2.64845 Alpha virt. eigenvalues -- 2.70679 2.84766 2.84911 2.96818 3.01260 Alpha virt. eigenvalues -- 3.08591 3.11104 3.79647 3.80750 4.00227 Alpha virt. eigenvalues -- 4.06792 4.19720 4.36645 4.44752 4.58229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.082631 0.300675 0.285627 0.295208 -0.091971 -0.125681 2 H 0.300675 0.383725 -0.020747 -0.014988 0.003457 0.003485 3 H 0.285627 -0.020747 0.384231 -0.003300 0.007529 0.008280 4 C 0.295208 -0.014988 -0.003300 4.309750 0.608163 0.281509 5 O -0.091971 0.003457 0.007529 0.608163 8.072505 -0.100147 6 C -0.125681 0.003485 0.008280 0.281509 -0.100147 5.323129 7 H 0.000813 0.000789 -0.000195 -0.023970 0.001091 0.361182 8 H 0.000854 0.000809 -0.000193 -0.024008 0.001118 0.361101 9 C 0.004275 -0.000134 -0.000206 -0.028939 0.009352 0.335853 10 H 0.000204 -0.000005 -0.000004 -0.001647 0.004549 -0.034383 11 H 0.000207 -0.000005 -0.000004 -0.001646 0.004648 -0.034435 12 N 0.000000 0.000000 0.000000 -0.000019 -0.000003 0.004249 13 H 0.000000 0.000000 0.000000 -0.000021 0.000003 -0.000150 14 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000200 15 C -0.000018 -0.000020 0.000001 0.005044 0.000597 -0.029136 16 O -0.000003 0.000003 0.000000 0.000583 -0.000002 0.009540 7 8 9 10 11 12 1 N 0.000813 0.000854 0.004275 0.000204 0.000207 0.000000 2 H 0.000789 0.000809 -0.000134 -0.000005 -0.000005 0.000000 3 H -0.000195 -0.000193 -0.000206 -0.000004 -0.000004 0.000000 4 C -0.023970 -0.024008 -0.028939 -0.001647 -0.001646 -0.000019 5 O 0.001091 0.001118 0.009352 0.004549 0.004648 -0.000003 6 C 0.361182 0.361101 0.335853 -0.034383 -0.034435 0.004249 7 H 0.537932 -0.028941 -0.034850 0.004854 -0.003868 0.000211 8 H -0.028941 0.538119 -0.034891 -0.003871 0.004859 0.000212 9 C -0.034850 -0.034891 5.332077 0.358190 0.358151 -0.128720 10 H 0.004854 -0.003871 0.358190 0.552968 -0.031031 0.001176 11 H -0.003868 0.004859 0.358151 -0.031031 0.552956 0.001200 12 N 0.000211 0.000212 -0.128720 0.001176 0.001200 7.102346 13 H -0.000005 -0.000005 0.004055 0.000820 0.000836 0.297826 14 H -0.000004 -0.000004 0.008289 -0.000201 -0.000200 0.284861 15 C -0.001314 -0.001313 0.279030 -0.024203 -0.024247 0.284529 16 O 0.004319 0.004364 -0.099496 0.001057 0.001072 -0.091812 13 14 15 16 1 N 0.000000 0.000000 -0.000018 -0.000003 2 H 0.000000 0.000000 -0.000020 0.000003 3 H 0.000000 0.000000 0.000001 0.000000 4 C -0.000021 0.000001 0.005044 0.000583 5 O 0.000003 0.000000 0.000597 -0.000002 6 C -0.000150 -0.000200 -0.029136 0.009540 7 H -0.000005 -0.000004 -0.001314 0.004319 8 H -0.000005 -0.000004 -0.001313 0.004364 9 C 0.004055 0.008289 0.279030 -0.099496 10 H 0.000820 -0.000201 -0.024203 0.001057 11 H 0.000836 -0.000200 -0.024247 0.001072 12 N 0.297826 0.284861 0.284529 -0.091812 13 H 0.398995 -0.021251 -0.015130 0.003578 14 H -0.021251 0.381367 -0.001828 0.007600 15 C -0.015130 -0.001828 4.316559 0.610848 16 O 0.003578 0.007600 0.610848 8.051977 Mulliken atomic charges: 1 1 N -0.752820 2 H 0.342956 3 H 0.338982 4 C 0.598280 5 O -0.520889 6 C -0.364194 7 H 0.181956 8 H 0.181790 9 C -0.362036 10 H 0.171527 11 H 0.171507 12 N -0.756055 13 H 0.330450 14 H 0.341571 15 C 0.600602 16 O -0.503626 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.070883 2 H 0.000000 3 H 0.000000 4 C 0.598280 5 O -0.520889 6 C -0.000448 7 H 0.000000 8 H 0.000000 9 C -0.019002 10 H 0.000000 11 H 0.000000 12 N -0.084035 13 H 0.000000 14 H 0.000000 15 C 0.600602 16 O -0.503626 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.722649 2 H 0.225074 3 H 0.210330 4 C 1.054745 5 O -0.761519 6 C -0.009269 7 H 0.003350 8 H 0.003453 9 C -0.001570 10 H -0.005718 11 H -0.005412 12 N -0.722443 13 H 0.211594 14 H 0.211387 15 C 1.048772 16 O -0.740126 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.287245 2 H 0.000000 3 H 0.000000 4 C 1.054745 5 O -0.761519 6 C -0.002466 7 H 0.000000 8 H 0.000000 9 C -0.012700 10 H 0.000000 11 H 0.000000 12 N -0.299462 13 H 0.000000 14 H 0.000000 15 C 1.048772 16 O -0.740126 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1341.3107 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0240 Y= -0.3151 Z= 0.0048 Tot= 0.3160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9469 YY= -49.1923 ZZ= -47.2427 XY= -17.7461 XZ= 0.0132 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8470 YY= -5.3983 ZZ= -3.4487 XY= -17.7461 XZ= 0.0132 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5767 YYY= -1.1237 ZZZ= -0.0096 XYY= 0.1449 XXY= -1.5805 XXZ= 0.0281 XZZ= 0.0567 YZZ= -0.2062 YYZ= 0.0203 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -935.2444 YYYY= -250.5491 ZZZZ= -54.6906 XXXY= -107.6949 XXXZ= 0.2633 YYYX= -57.3382 YYYZ= -0.0394 ZZZX= -0.0097 ZZZY= 0.0149 XXYY= -258.5351 XXZZ= -245.2060 YYZZ= -51.7114 XXYZ= -0.0504 YYXZ= 0.0420 ZZXY= 6.5443 N-N= 3.650092450753D+02 E-N=-1.705191464086D+03 KE= 4.134179670258D+02 Exact polarizability: 71.853 -5.000 65.596 0.021 -0.002 35.337 Approx polarizability: 81.397 -5.732 114.625 0.030 -0.008 52.462 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000855297 0.001182299 -0.000002060 2 1 0.000062208 -0.000285490 -0.000002411 3 1 0.000000293 -0.000323101 -0.000001468 4 6 0.000496677 -0.002547561 0.000022440 5 8 0.000329489 0.002036927 -0.000010952 6 6 0.000019227 -0.000036889 -0.000003372 7 1 -0.000025301 -0.000003825 0.000167514 8 1 -0.000021086 -0.000002961 -0.000170505 9 6 0.000263071 0.000047259 0.000016831 10 1 -0.000012437 0.000014448 0.000127303 11 1 -0.000016995 0.000014290 -0.000122812 12 7 -0.001199886 0.001014068 0.000014777 13 1 0.000074174 -0.000278221 0.000002458 14 1 -0.000009052 -0.000182400 0.000000427 15 6 0.000732883 -0.002874139 -0.000063461 16 8 0.000162033 0.002225296 0.000025290 ------------------------------------------------------------------- Cartesian Forces: Max 0.002874139 RMS 0.000788501 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 31 alpha electrons 31 beta electrons nuclear repulsion energy 365.0092450753 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 365.0092450753 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) = -417.224845736 A.U. after 10 cycles Convg = 0.4122D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 136 NOA= 31 NOB= 31 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 57.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10928 -19.10792 -14.35597 -14.35370 -10.28677 Alpha occ. eigenvalues -- -10.28638 -10.19480 -10.19263 -1.02773 -1.02561 Alpha occ. eigenvalues -- -0.90132 -0.89944 -0.78524 -0.68306 -0.59367 Alpha occ. eigenvalues -- -0.56672 -0.53851 -0.53032 -0.48757 -0.47585 Alpha occ. eigenvalues -- -0.44320 -0.41491 -0.40438 -0.38287 -0.36920 Alpha occ. eigenvalues -- -0.36911 -0.34262 -0.26475 -0.26407 -0.25277 Alpha occ. eigenvalues -- -0.24187 Alpha virt. eigenvalues -- 0.02863 0.03766 0.07039 0.07857 0.11496 Alpha virt. eigenvalues -- 0.11967 0.14096 0.15755 0.16716 0.21162 Alpha virt. eigenvalues -- 0.21452 0.24170 0.26963 0.33055 0.34633 Alpha virt. eigenvalues -- 0.38263 0.39056 0.53560 0.53839 0.55630 Alpha virt. eigenvalues -- 0.56016 0.59646 0.61217 0.65178 0.66135 Alpha virt. eigenvalues -- 0.66554 0.68069 0.69977 0.72450 0.72715 Alpha virt. eigenvalues -- 0.74449 0.76408 0.83437 0.84368 0.85865 Alpha virt. eigenvalues -- 0.86250 0.87333 0.87852 0.88236 0.88814 Alpha virt. eigenvalues -- 0.89716 0.93069 0.94164 0.96527 0.99021 Alpha virt. eigenvalues -- 1.02353 1.10757 1.11360 1.17060 1.25080 Alpha virt. eigenvalues -- 1.30422 1.31605 1.32582 1.33926 1.39566 Alpha virt. eigenvalues -- 1.41117 1.45254 1.56845 1.62983 1.64524 Alpha virt. eigenvalues -- 1.69246 1.71218 1.72434 1.74217 1.81039 Alpha virt. eigenvalues -- 1.82759 1.84178 1.85719 1.87123 1.92062 Alpha virt. eigenvalues -- 1.92651 1.93714 1.99803 2.03768 2.05249 Alpha virt. eigenvalues -- 2.07092 2.13312 2.19367 2.20786 2.26344 Alpha virt. eigenvalues -- 2.26835 2.27923 2.39465 2.43223 2.47156 Alpha virt. eigenvalues -- 2.49577 2.53754 2.62443 2.62916 2.64845 Alpha virt. eigenvalues -- 2.70679 2.84766 2.84911 2.96818 3.01260 Alpha virt. eigenvalues -- 3.08591 3.11104 3.79647 3.80750 4.00227 Alpha virt. eigenvalues -- 4.06792 4.19720 4.36645 4.44752 4.58229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.102346 0.297826 0.284861 0.284528 -0.091812 -0.128719 2 H 0.297826 0.398995 -0.021251 -0.015130 0.003578 0.004055 3 H 0.284861 -0.021251 0.381367 -0.001828 0.007600 0.008289 4 C 0.284528 -0.015130 -0.001828 4.316560 0.610847 0.279030 5 O -0.091812 0.003578 0.007600 0.610847 8.051978 -0.099496 6 C -0.128719 0.004055 0.008289 0.279030 -0.099496 5.332075 7 H 0.001167 0.000818 -0.000202 -0.024202 0.001050 0.358220 8 H 0.001209 0.000839 -0.000200 -0.024248 0.001078 0.358120 9 C 0.004249 -0.000150 -0.000200 -0.029136 0.009539 0.335853 10 H 0.000210 -0.000005 -0.000004 -0.001315 0.004294 -0.034849 11 H 0.000213 -0.000005 -0.000004 -0.001312 0.004389 -0.034891 12 N 0.000000 0.000000 0.000000 -0.000018 -0.000003 0.004276 13 H 0.000000 0.000000 0.000000 -0.000020 0.000003 -0.000134 14 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000206 15 C -0.000019 -0.000021 0.000001 0.005044 0.000583 -0.028939 16 O -0.000003 0.000003 0.000000 0.000597 -0.000002 0.009352 7 8 9 10 11 12 1 N 0.001167 0.001209 0.004249 0.000210 0.000213 0.000000 2 H 0.000818 0.000839 -0.000150 -0.000005 -0.000005 0.000000 3 H -0.000202 -0.000200 -0.000200 -0.000004 -0.000004 0.000000 4 C -0.024202 -0.024248 -0.029136 -0.001315 -0.001312 -0.000018 5 O 0.001050 0.001078 0.009539 0.004294 0.004389 -0.000003 6 C 0.358220 0.358120 0.335853 -0.034849 -0.034891 0.004276 7 H 0.552815 -0.031031 -0.034383 0.004854 -0.003867 0.000205 8 H -0.031031 0.553110 -0.034435 -0.003871 0.004859 0.000205 9 C -0.034383 -0.034435 5.323131 0.361153 0.361129 -0.125682 10 H 0.004854 -0.003871 0.361153 0.538085 -0.028941 0.000821 11 H -0.003867 0.004859 0.361129 -0.028941 0.537967 0.000846 12 N 0.000205 0.000205 -0.125682 0.000821 0.000846 7.082630 13 H -0.000005 -0.000005 0.003485 0.000792 0.000806 0.300675 14 H -0.000004 -0.000004 0.008280 -0.000195 -0.000193 0.285627 15 C -0.001647 -0.001646 0.281509 -0.023971 -0.024007 0.295208 16 O 0.004575 0.004622 -0.100147 0.001098 0.001111 -0.091971 13 14 15 16 1 N 0.000000 0.000000 -0.000019 -0.000003 2 H 0.000000 0.000000 -0.000021 0.000003 3 H 0.000000 0.000000 0.000001 0.000000 4 C -0.000020 0.000001 0.005044 0.000597 5 O 0.000003 0.000000 0.000583 -0.000002 6 C -0.000134 -0.000206 -0.028939 0.009352 7 H -0.000005 -0.000004 -0.001647 0.004575 8 H -0.000005 -0.000004 -0.001646 0.004622 9 C 0.003485 0.008280 0.281509 -0.100147 10 H 0.000792 -0.000195 -0.023971 0.001098 11 H 0.000806 -0.000193 -0.024007 0.001111 12 N 0.300675 0.285627 0.295208 -0.091971 13 H 0.383725 -0.020747 -0.014988 0.003457 14 H -0.020747 0.384231 -0.003300 0.007529 15 C -0.014988 -0.003300 4.309749 0.608163 16 O 0.003457 0.007529 0.608163 8.072505 Mulliken atomic charges: 1 1 N -0.756055 2 H 0.330450 3 H 0.341571 4 C 0.600602 5 O -0.503627 6 C -0.362035 7 H 0.171637 8 H 0.171397 9 C -0.364194 10 H 0.181845 11 H 0.181902 12 N -0.752820 13 H 0.342956 14 H 0.338982 15 C 0.598280 16 O -0.520889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.084035 2 H 0.000000 3 H 0.000000 4 C 0.600602 5 O -0.503627 6 C -0.019001 7 H 0.000000 8 H 0.000000 9 C -0.000448 10 H 0.000000 11 H 0.000000 12 N -0.070882 13 H 0.000000 14 H 0.000000 15 C 0.598280 16 O -0.520889 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.722443 2 H 0.211594 3 H 0.211388 4 C 1.048772 5 O -0.740126 6 C -0.001570 7 H -0.005592 8 H -0.005538 9 C -0.009269 10 H 0.003227 11 H 0.003577 12 N -0.722649 13 H 0.225074 14 H 0.210330 15 C 1.054745 16 O -0.761519 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.299461 2 H 0.000000 3 H 0.000000 4 C 1.048772 5 O -0.740126 6 C -0.012701 7 H 0.000000 8 H 0.000000 9 C -0.002465 10 H 0.000000 11 H 0.000000 12 N -0.287245 13 H 0.000000 14 H 0.000000 15 C 1.054745 16 O -0.761519 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1341.3107 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0240 Y= 0.3151 Z= 0.0048 Tot= 0.3160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9469 YY= -49.1923 ZZ= -47.2427 XY= -17.7461 XZ= 0.0126 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8470 YY= -5.3983 ZZ= -3.4487 XY= -17.7461 XZ= 0.0126 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5767 YYY= 1.1237 ZZZ= -0.0085 XYY= -0.1450 XXY= 1.5805 XXZ= 0.0273 XZZ= -0.0567 YZZ= 0.2061 YYZ= 0.0193 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -935.2444 YYYY= -250.5491 ZZZZ= -54.6906 XXXY= -107.6949 XXXZ= 0.2583 YYYX= -57.3382 YYYZ= -0.0391 ZZZX= -0.0106 ZZZY= 0.0150 XXYY= -258.5351 XXZZ= -245.2060 YYZZ= -51.7114 XXYZ= -0.0496 YYXZ= 0.0396 ZZXY= 6.5443 N-N= 3.650092450753D+02 E-N=-1.705191464136D+03 KE= 4.134179670300D+02 Exact polarizability: 71.853 -5.000 65.596 0.021 -0.002 35.337 Approx polarizability: 81.397 -5.732 114.625 0.030 -0.009 52.462 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001199905 -0.001014077 -0.000001024 2 1 -0.000074177 0.000278176 -0.000001450 3 1 0.000008917 0.000182392 -0.000000507 4 6 -0.000732674 0.002874239 0.000017735 5 8 -0.000162137 -0.002225317 -0.000008780 6 6 -0.000263072 -0.000047290 -0.000005033 7 1 0.000012109 -0.000012831 -0.000125879 8 1 0.000017339 -0.000015892 0.000124208 9 6 -0.000019229 0.000036851 0.000015986 10 1 0.000025181 0.000005109 -0.000166602 11 1 0.000021225 0.000001698 0.000171391 12 7 0.000855316 -0.001182310 0.000015328 13 1 -0.000062210 0.000285444 0.000002809 14 1 -0.000000426 0.000323092 0.000000315 15 6 -0.000496476 0.002547666 -0.000061316 16 8 -0.000329591 -0.002036948 0.000022819 ------------------------------------------------------------------- Cartesian Forces: Max 0.002874239 RMS 0.000788505 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 31 alpha electrons 31 beta electrons nuclear repulsion energy 365.0092450753 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 365.0092450753 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) = -417.224788157 A.U. after 8 cycles Convg = 0.5505D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 136 NOA= 31 NOB= 31 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 8.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 57.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10860 -19.10859 -14.35483 -14.35483 -10.28658 Alpha occ. eigenvalues -- -10.28658 -10.19383 -10.19361 -1.02749 -1.02583 Alpha occ. eigenvalues -- -0.90047 -0.90028 -0.78523 -0.68307 -0.59364 Alpha occ. eigenvalues -- -0.56672 -0.53837 -0.53047 -0.48757 -0.47584 Alpha occ. eigenvalues -- -0.44315 -0.41491 -0.40441 -0.38288 -0.36948 Alpha occ. eigenvalues -- -0.36884 -0.34262 -0.26464 -0.26419 -0.25268 Alpha occ. eigenvalues -- -0.24195 Alpha virt. eigenvalues -- 0.02863 0.03765 0.07216 0.07693 0.11515 Alpha virt. eigenvalues -- 0.11947 0.14100 0.15780 0.16678 0.21146 Alpha virt. eigenvalues -- 0.21465 0.24171 0.26962 0.33056 0.34633 Alpha virt. eigenvalues -- 0.38264 0.39054 0.53559 0.53840 0.55627 Alpha virt. eigenvalues -- 0.56021 0.59647 0.61217 0.65172 0.66161 Alpha virt. eigenvalues -- 0.66538 0.68072 0.69974 0.72436 0.72727 Alpha virt. eigenvalues -- 0.74448 0.76405 0.83444 0.84395 0.85846 Alpha virt. eigenvalues -- 0.86256 0.87314 0.87861 0.88451 0.88599 Alpha virt. eigenvalues -- 0.89706 0.93093 0.94143 0.96533 0.99010 Alpha virt. eigenvalues -- 1.02357 1.10753 1.11365 1.17056 1.25079 Alpha virt. eigenvalues -- 1.30427 1.31605 1.32582 1.33921 1.39567 Alpha virt. eigenvalues -- 1.41117 1.45254 1.56845 1.62990 1.64518 Alpha virt. eigenvalues -- 1.69246 1.71218 1.72435 1.74217 1.81041 Alpha virt. eigenvalues -- 1.82761 1.84177 1.85718 1.87122 1.92062 Alpha virt. eigenvalues -- 1.92651 1.93715 1.99803 2.03768 2.05249 Alpha virt. eigenvalues -- 2.07092 2.13313 2.19368 2.20786 2.26369 Alpha virt. eigenvalues -- 2.26809 2.27922 2.39465 2.43223 2.47156 Alpha virt. eigenvalues -- 2.49577 2.53754 2.62444 2.62918 2.64842 Alpha virt. eigenvalues -- 2.70679 2.84766 2.84912 2.96822 3.01256 Alpha virt. eigenvalues -- 3.08591 3.11104 3.79663 3.80735 4.00229 Alpha virt. eigenvalues -- 4.06791 4.19720 4.36645 4.44752 4.58229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.092444 0.299328 0.285244 0.289869 -0.091887 -0.127186 2 H 0.299328 0.391261 -0.021000 -0.015066 0.003517 0.003764 3 H 0.285244 -0.021000 0.382801 -0.002561 0.007565 0.008284 4 C 0.289869 -0.015066 -0.002561 4.313140 0.609513 0.280280 5 O -0.091887 0.003517 0.007565 0.609513 8.062231 -0.099830 6 C -0.127186 0.003764 0.008284 0.280280 -0.099830 5.327526 7 H 0.000984 0.000794 -0.000192 -0.023633 0.001018 0.360972 8 H 0.001030 0.000834 -0.000203 -0.024585 0.001153 0.358315 9 C 0.004262 -0.000142 -0.000203 -0.029046 0.009450 0.335959 10 H 0.000210 -0.000005 -0.000004 -0.001333 0.004475 -0.035600 11 H 0.000207 -0.000005 -0.000004 -0.001618 0.004463 -0.033703 12 N 0.000000 0.000000 0.000000 -0.000018 -0.000003 0.004262 13 H 0.000000 0.000000 0.000000 -0.000021 0.000003 -0.000142 14 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000203 15 C -0.000018 -0.000021 0.000001 0.005045 0.000590 -0.029052 16 O -0.000003 0.000003 0.000000 0.000590 -0.000002 0.009450 7 8 9 10 11 12 1 N 0.000984 0.001030 0.004262 0.000210 0.000207 0.000000 2 H 0.000794 0.000834 -0.000142 -0.000005 -0.000005 0.000000 3 H -0.000192 -0.000203 -0.000203 -0.000004 -0.000004 0.000000 4 C -0.023633 -0.024585 -0.029046 -0.001333 -0.001618 -0.000018 5 O 0.001018 0.001153 0.009450 0.004475 0.004463 -0.000003 6 C 0.360972 0.358315 0.335959 -0.035600 -0.033703 0.004262 7 H 0.535770 -0.029968 -0.033660 0.004854 -0.003803 0.000205 8 H -0.029968 0.555220 -0.035649 -0.003937 0.004859 0.000212 9 C -0.033660 -0.035649 5.327559 0.358366 0.360904 -0.127188 10 H 0.004854 -0.003937 0.358366 0.555183 -0.029976 0.000998 11 H -0.003803 0.004859 0.360904 -0.029976 0.535905 0.001017 12 N 0.000205 0.000212 -0.127188 0.000998 0.001017 7.092433 13 H -0.000005 -0.000005 0.003765 0.000816 0.000812 0.299331 14 H -0.000004 -0.000004 0.008284 -0.000204 -0.000191 0.285248 15 C -0.001618 -0.001331 0.280271 -0.024544 -0.023674 0.289873 16 O 0.004391 0.004546 -0.099831 0.001132 0.001039 -0.091886 13 14 15 16 1 N 0.000000 0.000000 -0.000018 -0.000003 2 H 0.000000 0.000000 -0.000021 0.000003 3 H 0.000000 0.000000 0.000001 0.000000 4 C -0.000021 0.000001 0.005045 0.000590 5 O 0.000003 0.000000 0.000590 -0.000002 6 C -0.000142 -0.000203 -0.029052 0.009450 7 H -0.000005 -0.000004 -0.001618 0.004391 8 H -0.000005 -0.000004 -0.001331 0.004546 9 C 0.003765 0.008284 0.280271 -0.099831 10 H 0.000816 -0.000204 -0.024544 0.001132 11 H 0.000812 -0.000191 -0.023674 0.001039 12 N 0.299331 0.285248 0.289873 -0.091886 13 H 0.391252 -0.020999 -0.015068 0.003517 14 H -0.020999 0.382788 -0.002562 0.007564 15 C -0.015068 -0.002562 4.313141 0.609520 16 O 0.003517 0.007564 0.609520 8.062226 Mulliken atomic charges: 1 1 N -0.754483 2 H 0.336738 3 H 0.340272 4 C 0.599443 5 O -0.512257 6 C -0.363094 7 H 0.183895 8 H 0.169514 9 C -0.363101 10 H 0.169570 11 H 0.183768 12 N -0.754483 13 H 0.336745 14 H 0.340282 15 C 0.599447 16 O -0.512255 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.077473 2 H 0.000000 3 H 0.000000 4 C 0.599443 5 O -0.512257 6 C -0.009686 7 H 0.000000 8 H 0.000000 9 C -0.009763 10 H 0.000000 11 H 0.000000 12 N -0.077456 13 H 0.000000 14 H 0.000000 15 C 0.599447 16 O -0.512255 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.722643 2 H 0.218395 3 H 0.210856 4 C 1.051805 5 O -0.750832 6 C -0.005434 7 H 0.003875 8 H -0.006008 9 C -0.005395 10 H -0.006250 11 H 0.004040 12 N -0.722647 13 H 0.218402 14 H 0.210868 15 C 1.051798 16 O -0.750831 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.293392 2 H 0.000000 3 H 0.000000 4 C 1.051805 5 O -0.750832 6 C -0.007567 7 H 0.000000 8 H 0.000000 9 C -0.007604 10 H 0.000000 11 H 0.000000 12 N -0.293377 13 H 0.000000 14 H 0.000000 15 C 1.051798 16 O -0.750831 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1341.3103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= -0.1649 Tot= 0.1649 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9472 YY= -49.1913 ZZ= -47.2429 XY= -17.7469 XZ= 0.0129 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8466 YY= -5.3975 ZZ= -3.4491 XY= -17.7469 XZ= 0.0129 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0024 YYY= 0.0008 ZZZ= -0.2954 XYY= -0.0004 XXY= 0.0006 XXZ= -0.5293 XZZ= 0.0003 YZZ= -0.0008 YYZ= -0.2280 XYZ= 0.0426 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -935.2478 YYYY= -250.5403 ZZZZ= -54.6918 XXXY= -107.7018 XXXZ= 0.2608 YYYX= -57.3453 YYYZ= -0.0392 ZZZX= -0.0102 ZZZY= 0.0149 XXYY= -258.5263 XXZZ= -245.2068 YYZZ= -51.7113 XXYZ= -0.0500 YYXZ= 0.0408 ZZXY= 6.5444 N-N= 3.650092450753D+02 E-N=-1.705191464264D+03 KE= 4.134179486411D+02 Exact polarizability: 71.851 -4.998 65.593 0.021 -0.002 35.337 Approx polarizability: 81.394 -5.730 114.616 0.030 -0.008 52.463 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000172637 0.000077134 0.001251273 2 1 -0.000005665 0.000010632 -0.000630061 3 1 0.000003073 -0.000071079 -0.000646350 4 6 -0.000114904 0.000173297 -0.000480106 5 8 0.000079917 -0.000113934 0.000676611 6 6 -0.000122781 -0.000039163 -0.000267380 7 1 -0.000023628 0.000129399 0.000066001 8 1 0.000016217 -0.000141322 0.000029233 9 6 0.000124614 0.000040484 -0.000247004 10 1 -0.000011420 0.000141513 0.000034852 11 1 0.000019450 -0.000130033 0.000067587 12 7 -0.000171813 -0.000077897 0.001267831 13 1 0.000006091 -0.000010987 -0.000625488 14 1 -0.000002674 0.000070882 -0.000644996 15 6 0.000110523 -0.000172189 -0.000562534 16 8 -0.000079638 0.000113263 0.000710532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267831 RMS 0.000375342 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 31 alpha electrons 31 beta electrons nuclear repulsion energy 365.0092450753 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 365.0092450753 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) = -417.224795265 A.U. after 8 cycles Convg = 0.6289D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 136 NOA= 31 NOB= 31 NVA= 105 NVB= 105 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. Inv2: IOpt= 1 Iter= 1 AM= 5.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 57.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10860 -19.10859 -14.35483 -14.35483 -10.28658 Alpha occ. eigenvalues -- -10.28658 -10.19383 -10.19361 -1.02750 -1.02584 Alpha occ. eigenvalues -- -0.90047 -0.90028 -0.78523 -0.68306 -0.59363 Alpha occ. eigenvalues -- -0.56672 -0.53837 -0.53047 -0.48756 -0.47584 Alpha occ. eigenvalues -- -0.44316 -0.41491 -0.40441 -0.38288 -0.36943 Alpha occ. eigenvalues -- -0.36888 -0.34262 -0.26464 -0.26419 -0.25268 Alpha occ. eigenvalues -- -0.24195 Alpha virt. eigenvalues -- 0.02863 0.03765 0.07217 0.07694 0.11515 Alpha virt. eigenvalues -- 0.11947 0.14101 0.15780 0.16678 0.21149 Alpha virt. eigenvalues -- 0.21463 0.24171 0.26962 0.33056 0.34633 Alpha virt. eigenvalues -- 0.38264 0.39054 0.53558 0.53840 0.55628 Alpha virt. eigenvalues -- 0.56021 0.59647 0.61217 0.65172 0.66161 Alpha virt. eigenvalues -- 0.66538 0.68072 0.69974 0.72436 0.72728 Alpha virt. eigenvalues -- 0.74448 0.76405 0.83445 0.84395 0.85845 Alpha virt. eigenvalues -- 0.86257 0.87314 0.87861 0.88451 0.88600 Alpha virt. eigenvalues -- 0.89706 0.93093 0.94144 0.96533 0.99010 Alpha virt. eigenvalues -- 1.02357 1.10753 1.11365 1.17056 1.25079 Alpha virt. eigenvalues -- 1.30427 1.31605 1.32582 1.33921 1.39567 Alpha virt. eigenvalues -- 1.41117 1.45254 1.56845 1.62990 1.64518 Alpha virt. eigenvalues -- 1.69246 1.71218 1.72435 1.74217 1.81041 Alpha virt. eigenvalues -- 1.82761 1.84178 1.85718 1.87122 1.92062 Alpha virt. eigenvalues -- 1.92651 1.93715 1.99803 2.03768 2.05249 Alpha virt. eigenvalues -- 2.07092 2.13313 2.19368 2.20786 2.26370 Alpha virt. eigenvalues -- 2.26810 2.27922 2.39465 2.43223 2.47156 Alpha virt. eigenvalues -- 2.49577 2.53754 2.62444 2.62918 2.64842 Alpha virt. eigenvalues -- 2.70679 2.84766 2.84912 2.96822 3.01256 Alpha virt. eigenvalues -- 3.08591 3.11104 3.79664 3.80735 4.00229 Alpha virt. eigenvalues -- 4.06791 4.19720 4.36645 4.44752 4.58229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.092413 0.299333 0.285248 0.289882 -0.091886 -0.127185 2 H 0.299333 0.391242 -0.020999 -0.015068 0.003517 0.003765 3 H 0.285248 -0.020999 0.382791 -0.002563 0.007564 0.008284 4 C 0.289882 -0.015068 -0.002563 4.313132 0.609518 0.280273 5 O -0.091886 0.003517 0.007564 0.609518 8.062243 -0.099831 6 C -0.127185 0.003765 0.008284 0.280273 -0.099831 5.327550 7 H 0.000989 0.000813 -0.000204 -0.024543 0.001125 0.358399 8 H 0.001026 0.000814 -0.000190 -0.023676 0.001046 0.360877 9 C 0.004261 -0.000142 -0.000203 -0.029052 0.009449 0.335960 10 H 0.000204 -0.000004 -0.000004 -0.001618 0.004366 -0.033659 11 H 0.000213 -0.000005 -0.000004 -0.001330 0.004572 -0.035650 12 N 0.000000 0.000000 0.000000 -0.000018 -0.000003 0.004262 13 H 0.000000 0.000000 0.000000 -0.000021 0.000003 -0.000142 14 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000203 15 C -0.000018 -0.000021 0.000001 0.005045 0.000590 -0.029047 16 O -0.000003 0.000003 0.000000 0.000590 -0.000002 0.009450 7 8 9 10 11 12 1 N 0.000989 0.001026 0.004261 0.000204 0.000213 0.000000 2 H 0.000813 0.000814 -0.000142 -0.000004 -0.000005 0.000000 3 H -0.000204 -0.000190 -0.000203 -0.000004 -0.000004 0.000000 4 C -0.024543 -0.023676 -0.029052 -0.001618 -0.001330 -0.000018 5 O 0.001125 0.001046 0.009449 0.004366 0.004572 -0.000003 6 C 0.358399 0.360877 0.335960 -0.033659 -0.035650 0.004262 7 H 0.555026 -0.029975 -0.035600 0.004854 -0.003934 0.000211 8 H -0.029975 0.536053 -0.033703 -0.003806 0.004859 0.000206 9 C -0.035600 -0.033703 5.327521 0.360945 0.358346 -0.127184 10 H 0.004854 -0.003806 0.360945 0.535918 -0.029968 0.000992 11 H -0.003934 0.004859 0.358346 -0.029968 0.555062 0.001021 12 N 0.000211 0.000206 -0.127184 0.000992 0.001021 7.092424 13 H -0.000005 -0.000005 0.003763 0.000797 0.000831 0.299331 14 H -0.000004 -0.000004 0.008284 -0.000192 -0.000203 0.285245 15 C -0.001333 -0.001618 0.280282 -0.023634 -0.024584 0.289878 16 O 0.004500 0.004437 -0.099830 0.001025 0.001146 -0.091887 13 14 15 16 1 N 0.000000 0.000000 -0.000018 -0.000003 2 H 0.000000 0.000000 -0.000021 0.000003 3 H 0.000000 0.000000 0.000001 0.000000 4 C -0.000021 0.000001 0.005045 0.000590 5 O 0.000003 0.000000 0.000590 -0.000002 6 C -0.000142 -0.000203 -0.029047 0.009450 7 H -0.000005 -0.000004 -0.001333 0.004500 8 H -0.000005 -0.000004 -0.001618 0.004437 9 C 0.003763 0.008284 0.280282 -0.099830 10 H 0.000797 -0.000192 -0.023634 0.001025 11 H 0.000831 -0.000203 -0.024584 0.001146 12 N 0.299331 0.285245 0.289878 -0.091887 13 H 0.391250 -0.021000 -0.015066 0.003517 14 H -0.021000 0.382804 -0.002562 0.007565 15 C -0.015066 -0.002562 4.313130 0.609513 16 O 0.003517 0.007565 0.609513 8.062247 Mulliken atomic charges: 1 1 N -0.754477 2 H 0.336753 3 H 0.340279 4 C 0.599449 5 O -0.512270 6 C -0.363102 7 H 0.169682 8 H 0.183659 9 C -0.363097 10 H 0.183786 11 H 0.169627 12 N -0.754478 13 H 0.336747 14 H 0.340269 15 C 0.599444 16 O -0.512271 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.077445 2 H 0.000000 3 H 0.000000 4 C 0.599449 5 O -0.512270 6 C -0.009761 7 H 0.000000 8 H 0.000000 9 C -0.009684 10 H 0.000000 11 H 0.000000 12 N -0.077462 13 H 0.000000 14 H 0.000000 15 C 0.599444 16 O -0.512271 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.722644 2 H 0.218412 3 H 0.210867 4 C 1.051803 5 O -0.750850 6 C -0.005397 7 H -0.006123 8 H 0.003917 9 C -0.005437 10 H 0.003752 11 H -0.005880 12 N -0.722640 13 H 0.218405 14 H 0.210854 15 C 1.051811 16 O -0.750850 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.293365 2 H 0.000000 3 H 0.000000 4 C 1.051803 5 O -0.750850 6 C -0.007604 7 H 0.000000 8 H 0.000000 9 C -0.007565 10 H 0.000000 11 H 0.000000 12 N -0.293381 13 H 0.000000 14 H 0.000000 15 C 1.051811 16 O -0.750850 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1341.3101 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.1745 Tot= 0.1745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9470 YY= -49.1913 ZZ= -47.2428 XY= -17.7475 XZ= 0.0129 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8467 YY= -5.3976 ZZ= -3.4491 XY= -17.7475 XZ= 0.0129 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0025 YYY= -0.0007 ZZZ= 0.2773 XYY= 0.0003 XXY= -0.0005 XXZ= 0.5847 XZZ= -0.0003 YZZ= 0.0007 YYZ= 0.2676 XYZ= -0.0423 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -935.2437 YYYY= -250.5401 ZZZZ= -54.6913 XXXY= -107.7068 XXXZ= 0.2608 YYYX= -57.3477 YYYZ= -0.0392 ZZZX= -0.0102 ZZZY= 0.0149 XXYY= -258.5256 XXZZ= -245.2060 YYZZ= -51.7112 XXYZ= -0.0500 YYXZ= 0.0408 ZZXY= 6.5436 N-N= 3.650092450753D+02 E-N=-1.705191532208D+03 KE= 4.134179480311D+02 Exact polarizability: 71.851 -4.998 65.592 0.021 -0.002 35.337 Approx polarizability: 81.394 -5.730 114.615 0.030 -0.008 52.462 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000169988 0.000077953 -0.001254290 2 1 -0.000006031 0.000011433 0.000626182 3 1 0.000002558 -0.000070286 0.000644375 4 6 -0.000108889 0.000168743 0.000520227 5 8 0.000079987 -0.000110903 -0.000696355 6 6 -0.000124591 -0.000040717 0.000259202 7 1 0.000011125 -0.000139902 -0.000033435 8 1 -0.000019277 0.000128757 -0.000066687 9 6 0.000122753 0.000039328 0.000279583 10 1 0.000023474 -0.000128104 -0.000065072 11 1 -0.000015906 0.000139731 -0.000027845 12 7 -0.000170783 -0.000077202 -0.001237730 13 1 0.000005600 -0.000011165 0.000630756 14 1 -0.000003228 0.000070464 0.000645729 15 6 0.000113688 -0.000169679 0.000437789 16 8 -0.000080469 0.000111549 -0.000662429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001254290 RMS 0.000370149 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 3.9069433590D-04 Isotropic polarizability= 57.60 Bohr**3. 1 2 3 1 0.718587D+02 2 -0.499828D+01 0.655931D+02 3 0.211584D-01 -0.224753D-02 0.353364D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 7.0713145284D-08 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 9 D= 6.1956248089D-04 Max difference in off-diagonal hyperpolarizabilities= 1.9810977346D-04 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.287998D-03 K= 2 block: 1 2 1 0.194730D-03 2 0.264398D-04 0.142978D-04 K= 3 block: 1 2 3 1 -0.316979D-01 2 0.254139D-01 0.650733D-01 3 -0.445635D-04 -0.293665D-04 0.325327D-01 Full mass-weighted force constant matrix: Low frequencies --- -114.2840 -98.1856 -45.6945 -12.3475 -5.2517 -4.0304 Low frequencies --- -3.3170 0.0007 0.0007 ****** 4 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 47.4091618 7.5127866 110054.6537152 Diagonal vibrational hyperpolarizability: -0.0889241 -0.6098457 865.3099375 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 -- -114.2835 -98.1856 -44.5417 Red. masses -- 1.2845 1.5285 1.8295 Frc consts -- 0.0099 0.0087 0.0021 IR Inten -- 0.0002 387.1425 0.0000 Raman Activ -- 1.2090 0.0000 1.3370 Depolar (P) -- 0.7500 0.3383 0.7500 Depolar (U) -- 0.8571 0.5056 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.10 0.00 0.00 0.13 0.00 0.00 -0.07 2 1 0.00 0.00 0.58 0.00 0.00 -0.56 0.00 0.00 -0.18 3 1 0.00 0.00 0.39 0.00 0.00 -0.41 0.00 0.00 -0.16 4 6 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.03 5 8 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.05 6 6 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.16 7 1 0.02 -0.02 0.03 -0.02 -0.01 0.03 0.01 -0.27 0.36 8 1 -0.02 0.02 0.03 0.02 0.01 0.03 -0.01 0.26 0.36 9 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.16 10 1 -0.02 0.02 -0.03 -0.02 -0.01 0.03 -0.01 0.27 -0.36 11 1 0.02 -0.02 -0.03 0.02 0.01 0.03 0.01 -0.26 -0.36 12 7 0.00 0.00 0.10 0.00 0.00 0.13 0.00 0.00 0.07 13 1 0.00 0.00 -0.58 0.00 0.00 -0.56 0.00 0.00 0.18 14 1 0.00 0.00 -0.39 0.00 0.00 -0.41 0.00 0.00 0.16 15 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 16 8 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.05 4 5 6 A A A Frequencies -- -5.2506 58.7460 130.0382 Red. masses -- 3.0088 3.3388 4.6173 Frc consts -- 0.0000 0.0068 0.0460 IR Inten -- 111.6355 0.1193 23.8912 Raman Activ -- 0.0000 0.0000 0.0000 Depolar (P) -- 0.7015 0.7149 0.7500 Depolar (U) -- 0.8245 0.8337 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.11 0.00 0.00 0.19 0.15 0.17 0.00 2 1 0.00 0.00 -0.58 0.00 0.00 0.14 0.34 0.15 0.00 3 1 0.00 0.00 -0.25 0.00 0.00 0.33 0.08 0.35 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 5 8 0.00 0.00 0.22 0.00 0.00 0.03 -0.21 0.01 0.00 6 6 0.00 0.00 -0.09 0.00 0.00 -0.25 0.06 -0.20 0.00 7 1 0.04 0.03 -0.11 0.11 0.10 -0.34 0.11 -0.19 -0.01 8 1 -0.04 -0.03 -0.11 -0.11 -0.10 -0.34 0.11 -0.19 0.01 9 6 0.00 0.00 -0.09 0.00 0.00 -0.25 0.06 -0.20 0.00 10 1 0.04 0.03 -0.11 0.11 0.10 -0.34 0.11 -0.19 -0.01 11 1 -0.04 -0.03 -0.11 -0.11 -0.10 -0.34 0.11 -0.19 0.01 12 7 0.00 0.00 -0.11 0.00 0.00 0.19 0.15 0.17 0.00 13 1 0.00 0.00 -0.58 0.00 0.00 0.14 0.34 0.15 0.00 14 1 0.00 0.00 -0.25 0.00 0.00 0.33 0.08 0.35 0.00 15 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 16 8 0.00 0.00 0.22 0.00 0.00 0.03 -0.21 0.01 0.00 7 8 9 A A A Frequencies -- 254.2409 346.1606 497.9895 Red. masses -- 9.6600 3.4275 1.3506 Frc consts -- 0.3679 0.2420 0.1973 IR Inten -- 0.0000 0.0000 8.5394 Raman Activ -- 0.9458 3.4881 0.0004 Depolar (P) -- 0.3170 0.3917 0.7499 Depolar (U) -- 0.4814 0.5629 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.10 0.00 0.00 0.24 0.06 0.00 -0.01 -0.01 0.02 2 1 -0.02 0.01 0.00 0.52 0.03 0.00 -0.06 0.00 -0.23 3 1 0.15 -0.12 0.00 0.13 0.33 0.00 0.00 -0.05 0.47 4 6 0.21 0.14 0.00 0.07 -0.12 0.00 0.00 0.01 -0.11 5 8 0.44 0.11 0.00 0.01 -0.11 0.00 -0.01 0.01 0.03 6 6 0.13 0.13 0.00 0.00 -0.06 0.00 0.02 -0.02 0.00 7 1 0.25 0.11 0.00 -0.05 -0.05 0.00 -0.09 -0.25 0.19 8 1 0.25 0.11 0.00 -0.06 -0.05 0.00 0.15 0.22 0.19 9 6 -0.13 -0.13 0.00 0.00 0.06 0.00 0.02 -0.02 0.00 10 1 -0.25 -0.11 0.00 0.05 0.05 0.00 -0.09 -0.24 0.18 11 1 -0.25 -0.11 0.00 0.06 0.05 0.00 0.15 0.21 0.19 12 7 -0.10 0.00 0.00 -0.24 -0.06 0.00 -0.01 -0.01 0.02 13 1 0.02 -0.01 0.00 -0.52 -0.03 0.00 -0.06 0.00 -0.22 14 1 -0.15 0.12 0.00 -0.13 -0.33 0.00 0.00 -0.05 0.47 15 6 -0.21 -0.14 0.00 -0.07 0.12 0.00 0.01 0.01 -0.11 16 8 -0.44 -0.11 0.00 -0.01 0.11 0.00 -0.01 0.01 0.03 10 11 12 A A A Frequencies -- 499.2257 499.5004 585.6544 Red. masses -- 2.4226 1.5043 5.7942 Frc consts -- 0.3557 0.2211 1.1709 IR Inten -- 13.9218 0.5277 26.8811 Raman Activ -- 0.3636 9.8081 0.0000 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 7 0.09 0.05 0.00 -0.01 -0.01 -0.03 0.12 -0.14 0.00 2 1 0.39 0.02 0.00 -0.06 0.00 0.26 -0.06 -0.12 -0.01 3 1 -0.03 0.35 -0.01 0.01 -0.05 -0.56 0.20 -0.35 0.01 4 6 -0.04 -0.08 0.00 0.01 0.01 0.14 0.12 -0.06 0.00 5 8 0.05 -0.10 0.00 -0.01 0.01 -0.03 -0.26 -0.02 0.00 6 6 -0.12 0.10 0.01 0.02 -0.02 0.03 0.08 0.25 0.00 7 1 -0.20 0.08 0.03 0.19 0.14 -0.11 -0.07 0.25 0.02 8 1 -0.22 0.12 0.01 -0.12 -0.17 -0.11 -0.07 0.25 -0.01 9 6 -0.12 0.10 -0.01 0.02 -0.02 -0.03 0.08 0.25 0.00 10 1 -0.28 0.00 0.08 -0.11 -0.16 0.10 -0.07 0.25 0.02 11 1 -0.15 0.19 0.06 0.18 0.13 0.10 -0.07 0.25 -0.01 12 7 0.09 0.05 0.01 -0.01 -0.01 0.03 0.12 -0.14 0.00 13 1 0.39 0.02 -0.12 -0.06 0.00 -0.25 -0.06 -0.12 -0.01 14 1 -0.03 0.35 0.25 0.00 -0.05 0.53 0.20 -0.35 0.01 15 6 -0.04 -0.08 -0.06 0.01 0.01 -0.13 0.12 -0.06 0.00 16 8 0.05 -0.10 0.01 -0.01 0.01 0.03 -0.26 -0.02 0.00 13 14 15 A A A Frequencies -- 629.4856 634.8222 646.6686 Red. masses -- 3.5700 1.2774 1.5426 Frc consts -- 0.8335 0.3033 0.3801 IR Inten -- 0.0003 12.8162 0.0000 Raman Activ -- 6.3829 0.0002 1.9496 Depolar (P) -- 0.5577 0.5544 0.7498 Depolar (U) -- 0.7160 0.7133 0.8570 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 -0.14 0.00 0.00 0.00 0.03 0.00 0.00 -0.04 2 1 -0.20 -0.10 -0.01 0.00 0.00 0.39 0.00 0.00 -0.43 3 1 0.26 -0.49 0.01 0.00 0.00 -0.45 0.00 0.00 0.45 4 6 0.15 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.12 5 8 -0.16 0.06 0.00 0.00 0.00 0.05 0.00 0.00 -0.06 6 6 0.11 0.04 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 7 1 0.15 0.03 0.00 -0.06 -0.22 0.13 0.14 0.13 -0.08 8 1 0.14 0.02 -0.01 0.06 0.22 0.13 -0.14 -0.13 -0.08 9 6 -0.11 -0.04 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 10 1 -0.14 -0.03 -0.01 -0.06 -0.22 0.13 -0.14 -0.14 0.08 11 1 -0.14 -0.02 0.01 0.06 0.22 0.13 0.14 0.13 0.08 12 7 -0.12 0.14 0.00 0.00 0.00 0.03 0.00 0.00 0.04 13 1 0.20 0.10 0.00 0.00 0.00 0.39 0.00 0.00 0.43 14 1 -0.26 0.49 0.00 0.00 0.00 -0.45 0.00 0.00 -0.45 15 6 -0.15 -0.02 0.00 0.00 0.00 -0.08 0.00 0.00 -0.12 16 8 0.16 -0.06 0.00 0.00 0.00 0.05 0.00 0.00 0.06 16 17 18 A A A Frequencies -- 816.5546 852.9011 878.1955 Red. masses -- 1.7575 3.1148 2.4902 Frc consts -- 0.6904 1.3350 1.1315 IR Inten -- 14.9411 0.4265 0.0000 Raman Activ -- 0.0000 0.0000 13.6838 Depolar (P) -- 0.3120 0.7481 0.2177 Depolar (U) -- 0.4756 0.8559 0.3576 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.03 -0.13 0.04 0.00 0.05 0.02 0.00 2 1 0.00 0.00 -0.11 0.15 0.01 0.00 -0.25 0.06 0.00 3 1 0.00 0.00 0.02 -0.26 0.36 0.00 0.17 -0.28 0.00 4 6 0.00 0.00 0.15 -0.08 -0.06 0.00 0.05 0.04 0.00 5 8 0.00 0.00 -0.04 -0.01 -0.09 0.00 0.03 0.08 0.00 6 6 0.00 0.00 -0.09 0.21 0.09 0.00 -0.14 -0.17 0.00 7 1 0.22 -0.38 0.18 0.30 0.09 0.00 -0.34 -0.12 -0.02 8 1 -0.22 0.38 0.19 0.30 0.08 0.00 -0.34 -0.12 0.02 9 6 0.00 0.00 -0.09 0.21 0.09 0.00 0.14 0.17 0.00 10 1 0.22 -0.38 0.18 0.30 0.09 0.00 0.34 0.12 0.02 11 1 -0.22 0.38 0.19 0.30 0.08 0.00 0.34 0.12 -0.02 12 7 0.00 0.00 -0.03 -0.13 0.04 0.00 -0.05 -0.02 0.00 13 1 0.00 0.00 -0.11 0.15 0.01 0.00 0.25 -0.06 0.00 14 1 0.00 0.00 0.02 -0.26 0.36 0.00 -0.17 0.28 0.00 15 6 0.00 0.00 0.15 -0.08 -0.06 0.00 -0.05 -0.04 0.00 16 8 0.00 0.00 -0.04 -0.01 -0.09 0.00 -0.03 -0.08 0.00 19 20 21 A A A Frequencies -- 1044.9338 1079.5290 1088.8695 Red. masses -- 2.3405 2.5473 1.8676 Frc consts -- 1.5057 1.7490 1.3046 IR Inten -- 0.0000 0.0000 3.6567 Raman Activ -- 0.2848 3.0795 0.0000 Depolar (P) -- 0.7496 0.1467 0.7499 Depolar (U) -- 0.8569 0.2559 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.02 0.04 -0.12 0.00 -0.01 0.14 0.00 2 1 0.00 0.00 -0.05 0.44 -0.18 0.00 -0.53 0.21 0.00 3 1 0.00 0.00 -0.02 -0.08 0.20 0.00 0.15 -0.29 0.00 4 6 0.00 0.00 0.16 -0.02 0.03 0.00 0.03 -0.04 0.00 5 8 0.00 0.00 -0.03 -0.01 0.09 0.00 0.01 -0.10 0.00 6 6 0.00 0.00 -0.18 -0.14 0.14 0.00 0.02 0.01 0.00 7 1 -0.25 -0.37 0.14 -0.24 0.14 0.01 -0.13 0.02 0.01 8 1 0.25 0.37 0.14 -0.25 0.14 -0.01 -0.13 0.02 0.00 9 6 0.00 0.00 0.18 0.14 -0.14 0.00 0.02 0.01 0.00 10 1 0.25 0.37 -0.14 0.24 -0.14 -0.01 -0.13 0.02 0.01 11 1 -0.25 -0.37 -0.14 0.25 -0.14 0.01 -0.13 0.02 0.00 12 7 0.00 0.00 0.02 -0.04 0.12 0.00 -0.01 0.14 0.00 13 1 0.00 0.00 0.05 -0.44 0.18 0.00 -0.53 0.21 0.00 14 1 0.00 0.00 0.02 0.08 -0.20 0.00 0.15 -0.28 0.00 15 6 0.00 0.00 -0.16 0.02 -0.03 0.00 0.03 -0.04 0.00 16 8 0.00 0.00 0.03 0.01 -0.09 0.00 0.01 -0.10 0.00 22 23 24 A A A Frequencies -- 1123.5418 1178.1590 1240.6847 Red. masses -- 2.4195 1.2109 1.4356 Frc consts -- 1.7995 0.9903 1.3019 IR Inten -- 0.0000 0.1059 88.6772 Raman Activ -- 12.5185 0.0000 0.0000 Depolar (P) -- 0.2640 0.6880 0.7500 Depolar (U) -- 0.4177 0.8151 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.10 0.00 0.00 0.00 0.01 0.06 0.01 0.00 2 1 -0.41 0.16 0.00 0.00 0.00 0.01 -0.08 0.02 0.00 3 1 0.16 -0.25 0.00 0.00 0.00 0.02 0.14 -0.21 0.00 4 6 0.02 -0.03 0.00 0.00 0.00 -0.08 -0.08 0.01 0.00 5 8 -0.01 -0.09 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 6 6 -0.07 0.18 0.00 0.00 0.00 0.05 -0.08 0.03 0.00 7 1 -0.21 0.18 0.02 0.50 0.00 -0.01 0.45 0.00 -0.03 8 1 -0.21 0.18 -0.02 -0.49 0.00 -0.01 0.45 0.00 0.03 9 6 0.07 -0.18 0.00 0.00 0.00 0.05 -0.08 0.03 0.00 10 1 0.21 -0.18 -0.02 0.50 0.00 -0.01 0.45 0.00 -0.03 11 1 0.21 -0.18 0.02 -0.50 0.00 -0.01 0.45 -0.01 0.03 12 7 -0.03 -0.10 0.00 0.00 0.00 0.01 0.06 0.01 0.00 13 1 0.41 -0.16 0.00 0.00 0.00 0.01 -0.08 0.02 0.00 14 1 -0.16 0.25 0.00 0.00 0.00 0.02 0.14 -0.21 0.00 15 6 -0.02 0.03 0.00 0.00 0.00 -0.08 -0.08 0.01 0.00 16 8 0.01 0.09 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 25 26 27 A A A Frequencies -- 1315.5204 1325.0655 1396.6477 Red. masses -- 2.2771 1.1124 3.1883 Frc consts -- 2.3218 1.1508 3.6643 IR Inten -- 0.0000 0.0006 301.7352 Raman Activ -- 3.9891 13.7701 0.0000 Depolar (P) -- 0.7305 0.7500 0.7500 Depolar (U) -- 0.8443 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.10 0.01 0.00 0.00 0.00 0.00 -0.09 0.02 0.00 2 1 -0.01 0.01 0.00 0.00 0.00 0.01 -0.10 0.03 0.00 3 1 -0.23 0.34 0.00 0.00 0.00 0.00 -0.22 0.35 0.00 4 6 0.19 -0.05 0.00 0.00 0.00 0.03 0.26 -0.05 0.00 5 8 -0.02 0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 6 6 0.09 0.01 0.00 0.00 0.00 0.06 -0.14 0.01 0.00 7 1 -0.36 -0.01 0.06 -0.46 0.19 -0.03 0.32 -0.05 -0.01 8 1 -0.37 -0.01 -0.06 0.46 -0.19 -0.03 0.33 -0.05 0.01 9 6 -0.09 -0.01 0.00 0.00 0.00 -0.06 -0.14 0.01 0.00 10 1 0.36 0.01 -0.06 0.46 -0.19 0.03 0.33 -0.05 -0.01 11 1 0.37 0.01 0.06 -0.46 0.19 0.03 0.33 -0.05 0.01 12 7 0.10 -0.01 0.00 0.00 0.00 0.00 -0.09 0.02 0.00 13 1 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.10 0.03 0.00 14 1 0.23 -0.34 0.00 0.00 0.00 0.00 -0.22 0.35 0.00 15 6 -0.19 0.05 0.00 0.00 0.00 -0.03 0.26 -0.05 0.00 16 8 0.02 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 28 29 30 A A A Frequencies -- 1439.3373 1496.0487 1496.7699 Red. masses -- 2.2016 1.1110 1.0911 Frc consts -- 2.6873 1.4650 1.4402 IR Inten -- 0.0000 0.0000 22.5134 Raman Activ -- 4.8719 14.7579 0.0000 Depolar (P) -- 0.4947 0.7483 0.7497 Depolar (U) -- 0.6619 0.8560 0.8570 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.06 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 1 -0.12 0.19 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 4 6 0.15 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 5 8 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.17 -0.01 0.00 0.04 -0.05 0.00 0.00 0.06 0.00 7 1 0.41 0.09 -0.14 -0.07 0.39 -0.30 -0.01 -0.38 0.32 8 1 0.41 0.09 0.14 -0.07 0.39 0.31 -0.01 -0.38 -0.32 9 6 0.17 0.01 0.00 -0.04 0.05 0.00 0.00 0.06 0.00 10 1 -0.41 -0.09 0.14 0.07 -0.39 0.30 -0.01 -0.38 0.32 11 1 -0.41 -0.09 -0.14 0.07 -0.39 -0.31 -0.01 -0.38 -0.32 12 7 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.12 -0.19 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 15 6 -0.15 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 16 8 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1641.7644 1643.2852 1795.6704 Red. masses -- 1.2546 1.2599 9.3728 Frc consts -- 1.9924 2.0045 17.8063 IR Inten -- 227.2990 0.0000 536.8262 Raman Activ -- 0.0000 9.8235 0.0000 Depolar (P) -- 0.7494 0.7227 0.7499 Depolar (U) -- 0.8567 0.8390 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.07 0.05 0.00 -0.07 0.05 0.00 0.03 -0.08 0.00 2 1 0.53 -0.03 0.00 0.53 -0.03 0.00 -0.03 -0.06 0.00 3 1 0.13 -0.44 0.00 0.12 -0.44 0.00 -0.12 0.33 0.00 4 6 0.04 0.02 0.00 0.04 0.02 0.00 0.05 0.50 0.00 5 8 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.05 -0.30 0.00 6 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.05 0.05 8 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.05 -0.05 9 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 10 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.08 -0.05 0.05 11 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.08 -0.05 -0.05 12 7 -0.07 0.05 0.00 0.07 -0.05 0.00 0.03 -0.08 0.00 13 1 0.53 -0.03 0.00 -0.53 0.03 0.00 -0.03 -0.06 0.00 14 1 0.13 -0.44 0.00 -0.12 0.44 0.00 -0.12 0.33 0.00 15 6 0.04 0.02 0.00 -0.04 -0.02 0.00 0.05 0.50 0.00 16 8 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.05 -0.30 0.00 34 35 36 A A A Frequencies -- 1802.5751 3058.7275 3065.1902 Red. masses -- 8.7365 1.0615 1.0606 Frc consts -- 16.7253 5.8514 5.8712 IR Inten -- 0.0003 0.0000 20.5670 Raman Activ -- 10.0778 144.8757 0.0000 Depolar (P) -- 0.2872 0.0720 0.7429 Depolar (U) -- 0.4462 0.1343 0.8525 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.12 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.04 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.04 0.00 0.01 0.05 0.00 -0.01 -0.05 0.00 7 1 0.14 0.08 -0.04 -0.04 -0.29 -0.41 0.04 0.29 0.41 8 1 0.14 0.08 0.04 -0.04 -0.29 0.40 0.04 0.29 -0.40 9 6 0.00 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.05 0.00 10 1 -0.14 -0.08 0.04 0.04 0.29 0.41 0.04 0.29 0.41 11 1 -0.14 -0.08 -0.04 0.04 0.29 -0.40 0.04 0.29 -0.40 12 7 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.05 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.04 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3085.5468 3104.2818 3594.6244 Red. masses -- 1.1003 1.1024 1.0447 Frc consts -- 6.1721 6.2589 7.9535 IR Inten -- 0.0000 18.6886 67.8035 Raman Activ -- 95.0403 0.0000 0.0006 Depolar (P) -- 0.7499 0.4092 0.1868 Depolar (U) -- 0.8571 0.5807 0.3149 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.48 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.48 -0.19 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.06 0.00 0.00 0.07 0.00 0.00 0.00 7 1 0.05 0.30 0.39 -0.04 -0.30 -0.39 0.00 0.00 0.00 8 1 -0.05 -0.31 0.39 0.04 0.31 -0.39 0.00 0.00 0.00 9 6 0.00 0.00 0.06 0.00 0.00 0.07 0.00 0.00 0.00 10 1 -0.05 -0.30 -0.39 -0.04 -0.30 -0.39 0.00 0.00 0.00 11 1 0.05 0.31 -0.39 0.04 0.31 -0.39 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.48 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.48 -0.19 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3594.7624 3722.1460 3722.1529 Red. masses -- 1.0448 1.1054 1.1055 Frc consts -- 7.9548 9.0233 9.0240 IR Inten -- 0.0002 0.0300 63.6636 Raman Activ -- 271.0665 136.2433 0.0642 Depolar (P) -- 0.1417 0.7280 0.7280 Depolar (U) -- 0.2482 0.8426 0.8426 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 0.02 0.00 -0.04 -0.05 0.00 -0.04 -0.05 0.00 2 1 -0.07 -0.48 0.00 0.07 0.52 0.00 0.06 0.50 0.00 3 1 0.48 0.19 0.00 0.46 0.18 0.00 0.44 0.17 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.03 -0.02 0.00 0.04 0.05 0.00 -0.04 -0.05 0.00 13 1 0.07 0.48 0.00 -0.06 -0.50 0.00 0.07 0.52 0.00 14 1 -0.48 -0.19 0.00 -0.44 -0.17 0.00 0.46 0.18 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 8 and mass 15.99491 Molecular mass: 116.05858 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 340.134831935.108432253.34139 X 0.99945 -0.03314 0.00002 Y 0.03314 0.99945 0.00004 Z -0.00002 -0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25465 0.04476 0.03844 Rotational constants (GHZ): 5.30596 0.93263 0.80092 4 imaginary frequencies ignored. Zero-point vibrational energy 337263.3 (Joules/Mol) 80.60786 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 84.52 187.10 365.80 498.05 716.49 (Kelvin) 718.27 718.67 842.63 905.69 913.37 930.41 1174.84 1227.13 1263.53 1503.42 1553.20 1566.64 1616.52 1695.11 1785.07 1892.74 1906.47 2009.46 2070.88 2152.48 2153.52 2362.13 2364.32 2583.57 2593.50 4400.82 4410.12 4439.41 4466.36 5171.86 5172.06 5355.33 5355.34 Zero-point correction= 0.128457 (Hartree/Particle) Thermal correction to Energy= 0.135285 Thermal correction to Enthalpy= 0.136229 Thermal correction to Gibbs Free Energy= 0.096368 Sum of electronic and zero-point Energies= -417.096272 Sum of electronic and thermal Energies= -417.089444 Sum of electronic and thermal Enthalpies= -417.088500 Sum of electronic and thermal Free Energies= -417.128361 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 84.892 24.950 83.895 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.162 Rotational 0.889 2.981 28.785 Vibrational 83.115 18.989 14.947 Vibration 1 0.596 1.974 4.499 Vibration 2 0.612 1.923 2.945 Vibration 3 0.665 1.756 1.701 Vibration 4 0.724 1.583 1.184 Vibration 5 0.853 1.254 0.663 Vibration 6 0.855 1.252 0.660 Vibration 7 0.855 1.251 0.659 Vibration 8 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.472036D-44 -44.326025 -102.064444 Total V=0 0.575278D+15 14.759878 33.985875 Vib (Bot) 0.220326D-57 -57.656934 -132.759996 Vib (Bot) 1 0.351569D+01 0.546010 1.257235 Vib (Bot) 2 0.156772D+01 0.195268 0.449622 Vib (Bot) 3 0.766111D+00 -0.115708 -0.266428 Vib (Bot) 4 0.534311D+00 -0.272206 -0.626776 Vib (Bot) 5 0.330622D+00 -0.480669 -1.106780 Vib (Bot) 6 0.329442D+00 -0.482221 -1.110354 Vib (Bot) 7 0.329181D+00 -0.482565 -1.111148 Vib (Bot) 8 0.258716D+00 -0.587176 -1.352023 Vib (V=0) 0.268515D+02 1.428969 3.290322 Vib (V=0) 1 0.405107D+01 0.607569 1.398980 Vib (V=0) 2 0.214552D+01 0.331533 0.763383 Vib (V=0) 3 0.141484D+01 0.150706 0.347014 Vib (V=0) 4 0.123177D+01 0.090530 0.208453 Vib (V=0) 5 0.109943D+01 0.041166 0.094788 Vib (V=0) 6 0.109878D+01 0.040909 0.094196 Vib (V=0) 7 0.109863D+01 0.040852 0.094066 Vib (V=0) 8 0.106297D+01 0.026521 0.061066 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.491441D+08 7.691471 17.710267 Rotational 0.435951D+06 5.639438 12.985286 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000103598 0.000156708 -0.000001873 2 1 -0.000009921 -0.000007501 -0.000001911 3 1 0.000069413 0.000014056 -0.000001105 4 6 -0.000151495 -0.000139352 0.000020642 5 8 0.000098882 0.000096612 -0.000010253 6 6 0.000065457 -0.000114990 -0.000003897 7 1 0.000003040 -0.000005532 0.000023766 8 1 0.000003272 -0.000000853 -0.000026105 9 6 -0.000065410 0.000115030 0.000016105 10 1 -0.000004437 0.000005085 -0.000022595 11 1 -0.000001894 0.000001321 0.000027243 12 7 0.000103619 -0.000156648 0.000015401 13 1 0.000009967 0.000007508 0.000002600 14 1 -0.000069384 -0.000014189 0.000000488 15 6 0.000151317 0.000139413 -0.000062959 16 8 -0.000098830 -0.000096669 0.000024453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156708 RMS 0.000071745 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000104( 1) 0.000157( 17) -0.000002( 33) 2 H -0.000010( 2) -0.000008( 18) -0.000002( 34) 3 H 0.000069( 3) 0.000014( 19) -0.000001( 35) 4 C -0.000151( 4) -0.000139( 20) 0.000021( 36) 5 O 0.000099( 5) 0.000097( 21) -0.000010( 37) 6 C 0.000065( 6) -0.000115( 22) -0.000004( 38) 7 H 0.000003( 7) -0.000006( 23) 0.000024( 39) 8 H 0.000003( 8) -0.000001( 24) -0.000026( 40) 9 C -0.000065( 9) 0.000115( 25) 0.000016( 41) 10 H -0.000004( 10) 0.000005( 26) -0.000023( 42) 11 H -0.000002( 11) 0.000001( 27) 0.000027( 43) 12 N 0.000104( 12) -0.000157( 28) 0.000015( 44) 13 H 0.000010( 13) 0.000008( 29) 0.000003( 45) 14 H -0.000069( 14) -0.000014( 30) 0.000000( 46) 15 C 0.000151( 15) 0.000139( 31) -0.000063( 47) 16 O -0.000099( 16) -0.000097( 32) 0.000024( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000156708 RMS 0.000071745 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 --- -0.00189 -0.00152 -0.00014 0.00000 0.00050 Eigenvalues --- 0.00305 0.01172 0.01260 0.01386 0.02241 Eigenvalues --- 0.02453 0.03024 0.04019 0.04851 0.05839 Eigenvalues --- 0.05841 0.07032 0.07974 0.08820 0.11981 Eigenvalues --- 0.12123 0.14556 0.17372 0.21695 0.25287 Eigenvalues --- 0.27640 0.27870 0.29478 0.33704 0.51294 Eigenvalues --- 0.61611 0.68316 0.71596 0.76095 0.83405 Eigenvalues --- 0.85927 1.12279 1.13308 1.21504 1.23169 Eigenvalues --- 1.61118 1.61355 Eigenvalue 1 out of range, new value = 0.001894 Eigenvector: 1 X1 -0.00007 Y1 0.00096 Z1 0.51571 X2 -0.00006 Y2 -0.00041 Z2 -0.18771 X3 -0.00006 Y3 -0.00044 Z3 -0.23153 X4 -0.00005 Y4 -0.00011 Z4 -0.02594 X5 -0.00017 Y5 -0.00094 Z5 -0.37111 X6 0.00026 Y6 0.00020 Z6 0.03513 X7 0.01224 Y7 -0.02906 Z7 0.04104 X8 -0.01180 Y8 0.02955 Z8 0.04100 X9 0.00026 Y9 0.00020 Z9 0.03511 X10 0.01222 Y10 -0.02904 Z10 0.04100 X11 -0.01172 Y11 0.02959 Z11 0.04092 X12 0.00070 Y12 0.00116 Z12 0.51591 X13 -0.00024 Y13 -0.00031 Z13 -0.18792 X14 -0.00044 Y14 -0.00034 Z14 -0.23167 X15 -0.00010 Y15 -0.00009 Z15 -0.02593 X16 -0.00078 Y16 -0.00106 Z16 -0.37118 Eigenvalue 2 out of range, new value = 0.001520 Eigenvector: 1 X1 -0.00006 Y1 -0.00066 Z1 -0.41364 X2 -0.00008 Y2 0.00116 Z2 0.43739 X3 -0.00022 Y3 0.00054 Z3 0.27624 X4 0.00013 Y4 0.00001 Z4 -0.00959 X5 0.00018 Y5 0.00022 Z5 0.13762 X6 0.00020 Y6 0.00010 Z6 0.04091 X7 0.08841 Y7 0.01325 Z7 0.11148 X8 -0.08722 Y8 -0.01251 Z8 0.11219 X9 -0.00020 Y9 -0.00013 Z9 -0.04092 X10 -0.08842 Y10 -0.01328 Z10 -0.11149 X11 0.08722 Y11 0.01244 Z11 -0.11223 X12 0.00065 Y12 0.00082 Z12 0.41338 X13 -0.00048 Y13 -0.00112 Z13 -0.43731 X14 -0.00025 Y14 -0.00048 Z14 -0.27613 X15 -0.00010 Y15 -0.00001 Z15 0.00960 X16 -0.00039 Y16 -0.00034 Z16 -0.13743 Eigenvalue 3 out of range, new value = 0.000141 Eigenvector: 1 X1 0.00004 Y1 0.00014 Z1 -0.06333 X2 0.00005 Y2 -0.00020 Z2 -0.28920 X3 -0.00003 Y3 -0.00009 Z3 -0.15946 X4 0.00015 Y4 0.00032 Z4 0.07391 X5 0.00020 Y5 0.00042 Z5 0.17339 X6 0.00040 Y6 0.00059 Z6 0.15473 X7 0.22679 Y7 0.06512 Z7 0.32853 X8 -0.22433 Y8 -0.06217 Z8 0.33083 X9 -0.00062 Y9 -0.00067 Z9 -0.15470 X10 -0.22699 Y10 -0.06526 Z10 -0.32845 X11 0.22405 Y11 0.06211 Z11 -0.33079 X12 0.00021 Y12 -0.00009 Z12 0.06337 X13 0.00051 Y13 0.00024 Z13 0.28979 X14 0.00044 Y14 0.00015 Z14 0.15966 X15 -0.00019 Y15 -0.00030 Z15 -0.07399 X16 -0.00039 Y16 -0.00037 Z16 -0.17371 Eigenvalue 4 out of range, new value = 0.000004 Eigenvector: 1 X1 -0.00035 Y1 0.00022 Z1 0.05310 X2 -0.00037 Y2 0.00155 Z2 0.57875 X3 -0.00064 Y3 0.00034 Z3 0.20614 X4 0.00002 Y4 -0.00025 Z4 -0.07613 X5 -0.00007 Y5 -0.00109 Z5 -0.32011 X6 0.00048 Y6 0.00019 Z6 0.02429 X7 0.03776 Y7 -0.03627 Z7 0.05321 X8 -0.03654 Y8 0.03684 Z8 0.05324 X9 0.00044 Y9 0.00022 Z9 0.02445 X10 0.03796 Y10 -0.03610 Z10 0.05354 X11 -0.03680 Y11 0.03687 Z11 0.05357 X12 -0.00025 Y12 0.00026 Z12 0.05304 X13 0.00043 Y13 0.00170 Z13 0.57845 X14 -0.00035 Y14 0.00037 Z14 0.20597 X15 -0.00013 Y15 -0.00025 Z15 -0.07606 X16 -0.00060 Y16 -0.00117 Z16 -0.31993 Angle between quadratic step and forces= 86.74 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000003 -0.000959 -0.193639 -0.000696 0.193654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.48025 -0.00010 0.00000 -0.00036 -0.00044 0.47982 Y1 5.79484 0.00016 0.00000 0.00061 0.00062 5.79545 Z1 -0.01499 0.00000 0.00000 0.00352 0.00211 -0.01287 X2 2.38514 -0.00001 0.00000 -0.00034 -0.00042 2.38472 Y2 5.85628 -0.00001 0.00000 -0.00002 0.00001 5.85629 Z2 -0.01510 0.00000 0.00000 0.01264 0.01252 -0.00258 X3 -0.49492 0.00007 0.00000 0.00076 0.00066 -0.49426 Y3 7.43518 0.00001 0.00000 0.00120 0.00119 7.43636 Z3 -0.01808 0.00000 0.00000 0.00503 0.00273 -0.01535 X4 -0.84552 -0.00015 0.00000 -0.00046 -0.00050 -0.84602 Y4 3.57650 -0.00014 0.00000 0.00031 0.00029 3.57679 Z4 -0.01061 0.00002 0.00000 -0.00244 -0.00445 -0.01507 X5 -3.15798 0.00010 0.00000 -0.00030 -0.00034 -3.15832 Y5 3.52699 0.00010 0.00000 0.00094 0.00089 3.52788 Z5 -0.00967 -0.00001 0.00000 -0.00877 -0.01235 -0.02202 X6 0.79284 0.00007 0.00000 -0.00006 -0.00007 0.79277 Y6 1.20232 -0.00011 0.00000 -0.00003 -0.00002 1.20230 Z6 -0.00751 0.00000 0.00000 -0.00264 -0.00322 -0.01073 X7 2.04275 0.00000 0.00000 -0.00403 -0.00291 2.03985 Y7 1.21973 -0.00001 0.00000 -0.00170 -0.00190 1.21783 Z7 -1.66107 0.00002 0.00000 -0.00562 -0.00536 -1.66642 X8 2.05674 0.00000 0.00000 0.00402 0.00289 2.05963 Y8 1.23230 0.00000 0.00000 0.00191 0.00216 1.23446 Z8 1.63512 -0.00003 0.00000 -0.00592 -0.00564 1.62948 X9 -0.79284 -0.00007 0.00000 0.00008 0.00009 -0.79275 Y9 -1.20232 0.00012 0.00000 0.00004 0.00002 -1.20229 Z9 0.00825 0.00002 0.00000 0.00348 0.00215 0.01039 X10 -2.04250 0.00000 0.00000 0.00527 0.00415 -2.03836 Y10 -1.22003 0.00001 0.00000 0.00046 0.00066 -1.21937 Z10 1.66198 -0.00002 0.00000 0.00740 0.00522 1.66720 X11 -2.05698 0.00000 0.00000 -0.00522 -0.00409 -2.06107 Y11 -1.23199 0.00000 0.00000 -0.00065 -0.00090 -1.23288 Z11 -1.63421 0.00003 0.00000 0.00770 0.00550 -1.62871 X12 -0.48025 0.00010 0.00000 0.00035 0.00042 -0.47984 Y12 -5.79483 -0.00016 0.00000 -0.00060 -0.00061 -5.79544 Z12 0.01774 0.00002 0.00000 -0.00017 -0.00068 0.01706 X13 -2.38514 0.00001 0.00000 0.00033 0.00040 -2.38474 Y13 -5.85626 0.00001 0.00000 0.00006 0.00003 -5.85624 Z13 0.02038 0.00000 0.00000 0.00258 0.00078 0.02116 X14 0.49491 -0.00007 0.00000 -0.00078 -0.00069 0.49423 Y14 -7.43518 -0.00001 0.00000 -0.00119 -0.00118 -7.43636 Z14 0.01953 0.00000 0.00000 -0.00008 0.00029 0.01983 X15 0.84552 0.00015 0.00000 0.00046 0.00050 0.84602 Y15 -3.57650 0.00014 0.00000 -0.00032 -0.00031 -3.57681 Z15 0.01046 -0.00006 0.00000 0.00002 0.00012 0.01058 X16 3.15798 -0.00010 0.00000 0.00029 0.00034 3.15832 Y16 -3.52700 -0.00010 0.00000 -0.00098 -0.00094 -3.52794 Z16 0.00575 0.00002 0.00000 -0.00139 0.00028 0.00602 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.012525 0.001800 NO RMS Displacement 0.003365 0.001200 NO Predicted change in Energy=-4.014661D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H8N2O2|PCUSER|16-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Succinamide||0,1|N,0.254139345, 3.0664947081,-0.0079297772|H,1.2621637693,3.0990092802,-0.0079908663|H ,-0.2618997284,3.934527402,-0.0095699349|C,-0.447430838,1.8926026869,- 0.0056168827|O,-1.671131123,1.8664032269,-0.0051171681|C,0.4195550791, 0.6362406063,-0.0039740115|H,1.0809776894,0.6454519678,-0.878999174|H, 1.0883813015,0.6521042037,0.8652688261|C,-0.4195525834,-0.6362388682,0 .004364675|H,-1.0808470139,-0.6456120562,0.8794836398|H,-1.0885062107, -0.6519397449,-0.8647844795|N,-0.2541396209,-3.0664908838,0.0093899589 |H,-1.2621632704,-3.0990014028,0.0107850922|H,0.2618976942,-3.93452548 5,0.010336245|C,0.4474309495,-1.8926031541,0.0055352855|O,1.6711288801 ,-1.866409297,0.0030415408||Version=x86-Win32-G03RevB.04|State=1-A|HF= -417.2247286|RMSD=4.181e-009|RMSF=7.174e-005|Dipole=0.0000014,0.000005 5,0.0018808|DipoleDeriv=-0.4502122,-0.2792065,0.0004862,-0.4684218,-1. 054747,0.000923,0.0009759,0.0008052,-0.6629231,0.1400109,0.0215615,-0. 0000514,0.0307508,0.1827925,0.0002791,-0.0001194,0.0002754,0.3323868,0 .1345201,-0.002611,0.0000433,-0.0059079,0.156526,0.0003845,0.0000276,0 .0002568,0.3414938,1.3324816,0.3155012,-0.0011268,0.3055477,1.558188,- 0.0023749,-0.0011463,-0.0018497,0.264633,-1.1213688,-0.1695958,0.00051 78,0.0728151,-0.7678146,0.0010058,0.000096,0.0008635,-0.3632479,-0.046 2906,0.1994383,0.0000886,0.091701,-0.1094247,0.000232,0.0005583,-0.000 6354,0.1393844,0.0060515,-0.0421249,0.0690393,-0.0127561,0.0172002,0.0 201744,0.0776592,0.0062106,-0.0265641,0.0048076,-0.0429644,-0.0690267, -0.0137288,0.0172785,-0.0206267,-0.0780625,-0.0059981,-0.0251631,-0.04 62932,0.199441,-0.0000142,0.0917001,-0.1094234,0.0001991,0.0002907,-0. 0003286,0.1393853,0.0059726,-0.0421262,0.0691158,-0.0127984,0.0170342, 0.0202247,0.0778011,0.0061811,-0.0266934,0.0048888,-0.0429631,-0.06895 01,-0.0136862,0.0174453,-0.0205775,-0.0779205,-0.0060288,-0.0250344,-0 .4502129,-0.2792066,0.0003654,-0.4684208,-1.0547429,0.0018896,0.000977 4,0.0016115,-0.6629276,0.1400112,0.021562,0.0002088,0.0307511,0.182792 4,0.0002868,0.0000574,0.0001904,0.3323868,0.1345206,-0.0026107,0.00036 17,-0.0059074,0.1565259,0.000424,0.0003185,0.0002365,0.3414932,1.33247 86,0.3154971,-0.0028495,0.3055436,1.5581833,-0.0034111,-0.0027835,-0.0 030914,0.2646406,-1.1213659,-0.1695921,0.0017918,0.0728178,-0.7678137, 0.0009672,0.00127,0.0013011,-0.3632503|Polar=64.1964753,3.7790206,73.2 550787,-0.0431021,-0.0943598,35.3366215|PolarDeriv=-3.390147,-1.417774 4,3.4066683,0.0028745,-0.0072799,0.0564111,-0.4850839,2.2101282,-3.272 1194,-0.0024639,0.0118704,0.15854,-0.0019149,-0.0018334,0.0224448,1.39 99255,2.2657709,-0.0088906,7.4358884,2.5654086,2.1985445,-0.0058853,-0 .0046476,-0.0358195,0.712232,1.5497619,1.3495764,-0.0010325,-0.0023964 ,-0.0087714,-0.0010917,-0.0004086,0.0005094,1.2004411,0.1589045,-0.001 2871,-0.9839351,2.2535989,-4.418613,-0.0047573,0.009238,-0.0292651,1.0 669121,-1.4037705,10.5115386,0.0014855,-0.0191269,-0.0979259,-0.002676 3,0.001841,-0.0162591,-0.7404597,1.5564698,-0.0060934,4.7201964,1.0765 668,-0.9188853,-0.0015138,0.0056903,0.1303149,-1.3167685,-1.0418748,1. 9311571,0.0088747,-0.0037319,1.150988,0.0088826,0.0069576,0.0004016,0. 7012252,-0.360536,-0.0085052,-10.6389797,-0.6536195,-3.483754,0.003419 7,0.0059405,-0.2592331,1.4594884,-3.0712203,-0.9755654,-0.0002935,0.00 28316,-0.0121012,-0.0010902,-0.0013016,-0.005578,-3.1874148,-0.2400263 ,0.0033482,-2.9039629,0.2193672,4.5113252,-0.0197359,-0.0287238,-3.686 1643,0.2412121,1.3865706,-0.2182744,-0.0248129,-0.0022084,-0.5089865,- 0.0246557,-0.0294214,-0.0186638,-4.7630816,0.5788614,0.0557076,3.65061 72,-0.262613,0.4366628,-2.209532,-0.0049466,1.7671177,0.0037839,0.7478 549,-0.8061296,-0.154935,-1.5380482,0.1388673,-1.6596106,0.0218584,-1. 12728,2.9592967,-0.0775481,-4.1928994,3.6945644,-0.2444209,0.4526167,2 .2161031,0.0168313,1.7610491,0.0179015,0.7604889,-0.7715953,0.1718407, 1.5329524,0.1442897,1.6742695,-0.0019497,1.1231462,2.9558015,-0.065829 8,4.1240253,2.9039727,-0.2194123,-4.5112895,0.0193173,0.0280166,3.6861 692,-0.241215,-1.3865971,0.2183476,0.0248513,0.0011774,0.5090001,0.024 8943,0.0249569,0.0259424,4.7630884,-0.5788779,-0.0586415,-3.6498755,0. 2616936,-0.4352426,2.2102317,0.0053058,-1.7673057,-0.0030286,-0.748570 3,0.8002229,0.1543007,1.5388902,-0.1387447,1.6595598,-0.0205788,1.1251 492,-2.9595524,0.0769101,4.1946283,-3.6953002,0.2453663,-0.4540612,-2. 2154005,-0.0164568,-1.7608618,-0.0186684,-0.7597559,0.7775278,-0.17248 37,-1.5321453,-0.1444207,-1.6743015,0.0032181,-1.1253071,-2.9555412,0. 0664644,-4.1223085,3.3901425,1.4177381,-3.4066876,-0.0094944,0.002424, -0.0563767,0.485058,-2.2101301,3.2721447,0.0012076,-0.008605,-0.158539 8,-0.0066548,-0.0040958,-0.0151699,-1.3998967,-2.2657583,0.0166265,-7. 4358781,-2.5653761,-2.1985193,0.0155212,0.0087612,0.0357891,-0.7122099 ,-1.5497493,-1.3495625,0.0021041,0.0048739,0.0087664,0.0078285,0.00414 87,0.00335,-1.2004622,-0.1589139,0.0043498,0.9839289,-2.2535912,4.4186 004,0.0048147,-0.0091735,0.0292645,-1.0669064,1.4037673,-10.5115527,0. 0001285,0.0188939,0.0979206,0.003173,-0.0005772,0.0098634,0.7404507,-1 .5564642,0.0042291,-4.7201875,-1.0765229,0.9189176,0.0097202,-0.002524 5,-0.1303464,1.3167935,1.0418741,-1.9312212,-0.0110032,0.0027129,-1.15 09791,-0.0013739,-0.0034766,0.00413,-0.7012367,0.3605235,0.0102974,10. 6389556,0.6535909,3.4837169,-0.0156834,-0.0084552,0.259257,-1.4595009, 3.0712224,0.9755053,0.0022316,-0.0079406,0.0120973,-0.0052381,0.000662 5,-0.006679,3.1874161,0.2400498,-0.0145864|HyperPolar=0.0001875,0.0002 62,-0.0002199,-0.0006934,0.0705709,-0.0091409,-0.0371936,-0.0000264,0. 0002948,0.0325316|PG=C01 [X(C4H8N2O2)]|NImag=4||0.86976400,-0.03713586 ,0.77936129,0.00003645,-0.00146669,0.01032366,-0.46110706,-0.00630512, 0.00000559,0.47787344,-0.00815744,-0.07891938,0.00016038,0.01123523,0. 06372283,0.00000220,0.00015958,0.00494780,-0.00001426,-0.00011356,0.00 459637,-0.17866865,0.16774909,-0.00031481,-0.00681529,0.02877803,-0.00 005443,0.16815878,0.16918204,-0.35523165,0.00066718,-0.00599857,0.0085 4053,-0.00002757,-0.18160052,0.36979574,-0.00031080,0.00066821,-0.0021 7462,0.00001261,-0.00002937,-0.00597860,0.00034352,-0.00068333,0.00804 278,-0.17536770,-0.06924825,0.00014956,-0.01287617,-0.02781547,0.00005 325,0.02040934,0.02240216,-0.00004612,0.98430699,-0.07886442,-0.307483 56,0.00051941,0.00401270,0.01440862,-0.00004314,-0.01460959,-0.0264234 8,0.00004176,0.03525284,0.61792252,0.00016452,0.00051111,-0.04539369,- 0.00000830,-0.00004519,-0.01103735,0.00002645,0.00004489,0.00054761,-0 .00035319,-0.00073847,0.22096064,-0.07027367,-0.04746585,0.00011465,0. 00172917,-0.00551214,0.00001575,-0.00206278,0.00045582,0.00000023,-0.6 9736754,0.01191517,0.00019069,0.81123414,-0.06628082,0.00670280,0.0000 3757,-0.00423736,-0.00655378,0.00002976,0.00342842,0.00635820,-0.00002 416,0.00213839,-0.11412179,0.00006971,0.02321823,0.10465433,0.00014805 ,0.00002649,0.02006796,0.00000887,0.00002809,0.00819606,-0.00000888,-0 .00002215,-0.00589605,0.00021976,0.00007277,-0.07731701,-0.00032400,-0 .00014332,0.03331071,0.01556419,-0.01003690,-0.00000069,0.00056734,0.0 0054842,0.00001883,-0.00149295,-0.00584765,-0.00001048,-0.10287128,0.0 3545960,-0.00007342,-0.04005703,0.02978981,0.00001605,0.54033473,0.016 91387,-0.03736817,0.00004892,0.00110184,-0.00030898,0.00000235,-0.0024 5212,-0.00263204,0.00001109,0.02989563,-0.15897601,0.00009450,0.012175 25,0.00885750,0.00003945,0.02014285,0.48121621,-0.00004435,0.00007598, 0.00898376,-0.00000536,-0.00001367,0.00152088,-0.00000061,0.00002643,0 .00420165,-0.00008011,0.00012418,-0.09140238,0.00000367,0.00004542,0.0 2338085,0.00028859,0.00031159,0.56144995,0.00122912,-0.00097030,-0.001 34517,0.00039995,0.00016992,0.00052181,-0.00009674,0.00010350,-0.00074 287,-0.01389883,-0.00144404,0.01617137,-0.00149767,0.00352063,-0.00206 445,-0.13767069,-0.00147420,0.12750610,0.15130008,-0.00095376,-0.00165 575,0.00201155,0.00001664,-0.00082605,-0.00049291,-0.00015794,0.000374 91,0.00057900,0.01521546,0.00358398,-0.02523646,0.00242588,-0.00296919 ,0.00289088,0.00030685,-0.04827110,-0.00369020,0.00293645,0.05363510,0 .00002444,-0.00017670,0.00096645,-0.00014242,-0.00057775,-0.00058992,- 0.00011072,-0.00030543,0.00018919,-0.00112202,0.00098663,0.00194719,-0 .00141799,0.00000131,-0.00078549,0.12537488,0.00037196,-0.21598781,-0. 13784122,0.00030692,0.23292014,0.00124263,-0.00096704,0.00135583,0.000 40956,0.00017778,-0.00053791,-0.00009393,0.00010532,0.00074740,-0.0140 2471,-0.00161687,-0.01601621,-0.00149224,0.00356182,0.00201152,-0.1398 6284,-0.00250121,-0.12815672,0.01271457,0.00014662,0.01621475,0.153693 90,-0.00096933,-0.00165474,-0.00198367,0.00002168,-0.00083524,0.000490 52,-0.00015707,0.00038168,-0.00056432,0.01540871,0.00381017,0.02508051 ,0.00246525,-0.00301903,-0.00287756,-0.00072252,-0.04832936,0.00236703 ,0.00001784,0.00020612,-0.00015938,0.00403626,0.05368775,-0.00001370,0 .00019607,0.00096159,0.00014230,0.00059064,-0.00058532,0.00011482,0.00 030321,0.00018827,0.00113355,-0.00102912,0.00187013,0.00141665,-0.0000 0853,-0.00076960,-0.12607045,-0.00162537,-0.21390285,-0.01651368,-0.00 002097,-0.02264491,0.13851841,0.00105033,0.23061797,-0.00350782,0.0059 4791,-0.00000050,-0.00035838,0.00030734,-0.00000644,0.00081727,0.00165 468,0.00000712,0.01800652,0.01122441,-0.00011723,-0.00200941,0.0021834 9,-0.00000931,-0.12474243,-0.05642112,0.00035260,-0.01130685,-0.017178 29,-0.00103970,-0.01141029,-0.01735882,0.00128051,0.54033420,0.0032075 4,-0.00269207,0.00000982,-0.00007153,0.00003093,-0.00000326,-0.0008043 6,-0.00063486,-0.00000065,-0.00982767,-0.03241644,0.00018296,-0.006131 35,-0.00067824,-0.00001411,-0.05642125,-0.15570818,0.00054514,-0.00182 191,-0.00095704,0.00093624,-0.00193135,-0.00113217,-0.00090506,0.02014 250,0.48121608,0.00000611,-0.00000936,0.00130130,0.00000122,0.00000499 ,-0.00092260,0.00000359,-0.00000620,0.00087062,-0.00001326,0.00005542, -0.00146300,0.00002235,-0.00002079,-0.00139426,0.00035566,0.00054498,- 0.07920225,0.01494676,0.02421172,0.00113019,-0.01481859,-0.02403582,0. 00143590,0.00020884,0.00026361,0.56145020,-0.00008584,-0.00018586,-0.0 0021706,0.00003514,0.00008709,0.00016045,0.00002886,-0.00001102,-0.000 03984,-0.00046970,0.00093925,-0.00007889,0.00057609,0.00044912,-0.0001 8760,-0.01130214,-0.00181788,0.01494574,-0.00157071,-0.00288884,-0.000 33140,0.00031502,0.00056755,0.00005647,-0.13763126,-0.00149424,0.12748 747,0.15125684,0.00070821,0.00018465,-0.00022712,0.00003895,0.00030726 ,0.00023216,0.00005742,-0.00005775,-0.00005460,-0.00317814,0.00050430, 0.00100750,0.00193823,0.00007588,-0.00086931,-0.01717321,-0.00096105,0 .02421349,-0.00288798,-0.00545301,-0.00025124,0.00056418,0.00131789,-0 .00039561,0.00027746,-0.04828744,-0.00365494,0.00296054,0.05364613,-0. 00062859,-0.00006555,-0.00009113,-0.00009118,-0.00008560,-0.00002284,0 .00004470,0.00008849,-0.00000557,0.00255445,-0.00025142,0.00021618,-0. 00143300,-0.00120066,0.00052125,-0.00104302,0.00093420,0.00113306,-0.0 0033226,-0.00025185,0.00135413,-0.00005501,0.00038729,0.00088484,0.125 36596,0.00039582,-0.21602484,-0.13782822,0.00027236,0.23295717,-0.0000 8263,-0.00018524,0.00021498,0.00003709,0.00008769,-0.00015983,0.000028 95,-0.00001177,0.00003983,-0.00049825,0.00093884,0.00006751,0.00058996 ,0.00048030,0.00019718,-0.01141502,-0.00193539,-0.01481955,0.00031512, 0.00056348,-0.00005549,-0.00156870,-0.00287974,0.00037811,-0.13990245, -0.00248111,-0.12817488,0.01271456,0.00014382,0.01621159,0.15373736,0. 00072814,0.00019756,0.00022031,0.00003962,0.00031249,-0.00023399,0.000 05866,-0.00006018,0.00005612,-0.00322414,0.00048575,-0.00100059,0.0019 7067,0.00008660,0.00087543,-0.01736385,-0.00112815,-0.02403407,0.00056 684,0.00131793,0.00038715,-0.00288060,-0.00545545,0.00032911,-0.000692 78,-0.04831246,0.00240239,0.00002065,0.00020612,-0.00015636,0.00401189 ,0.05367597,0.00062505,0.00006897,-0.00009305,0.00009149,0.00008200,-0 .00001940,-0.00004573,-0.00008814,-0.00000624,-0.00253203,0.00024340,0 .00022511,0.00141769,0.00121395,0.00049168,0.00127725,-0.00090715,0.00 143308,0.00005697,-0.00039546,0.00088484,0.00037726,0.00032850,0.00134 380,-0.12607894,-0.00160155,-0.21386595,-0.01651688,-0.00001797,-0.022 64491,0.13853083,0.00101592,0.23058120,-0.00029860,0.00050259,-0.00000 013,-0.00008424,0.00004019,-0.00000046,0.00006690,0.00017324,0.0000003 8,0.00108899,0.00129828,-0.00000941,0.00052038,-0.00039249,0.00000098, -0.00350784,0.00320756,0.00000599,-0.00008715,0.00071094,-0.00062899,- 0.00008131,0.00072539,0.00062468,0.01556422,0.01691382,-0.00005653,0.0 0122948,-0.00095332,0.00002271,0.00124228,-0.00096982,-0.00001543,0.86 976178,0.00050259,-0.00234089,0.00000408,0.00016265,0.00031259,-0.0000 0059,-0.00018674,-0.00016281,-0.00000084,-0.00290953,0.00229930,0.0000 0536,0.00123445,-0.00154913,0.00000374,0.00594789,-0.00269214,-0.00001 075,-0.00018586,0.00018785,-0.00006632,-0.00018522,0.00019433,0.000068 23,-0.01003684,-0.03736811,0.00011683,-0.00097029,-0.00165454,-0.00017 687,-0.00096710,-0.00165598,0.00019592,-0.03713892,0.77936118,0.000000 08,0.00000520,0.00011679,-0.00000026,-0.00000087,-0.00005543,0.0000002 3,-0.00000007,-0.00008754,0.00000338,-0.00000843,0.00009903,-0.0000030 3,0.00000471,0.00012710,0.00000163,0.00000566,0.00130132,-0.00021655,- 0.00022713,-0.00008971,0.00021548,0.00022029,-0.00009447,-0.00000412,0 .00005630,0.00898370,-0.00134645,0.00201216,0.00096607,0.00135455,-0.0 0198308,0.00096202,-0.00121117,-0.00158828,0.01032594,-0.00008424,0.00 016265,-0.00000030,-0.00001407,-0.00002830,0.00000008,0.00001652,0.000 02037,0.00000011,0.00033218,-0.00011034,-0.00000040,-0.00014517,0.0001 0153,-0.00000029,-0.00035838,-0.00007153,0.00000052,0.00003549,0.00003 916,-0.00009141,0.00003673,0.00003942,0.00009126,0.00056740,0.00110191 ,-0.00000378,0.00040163,0.00001672,-0.00014351,0.00040786,0.00002148,0 .00014127,-0.46110608,-0.00630331,0.00063110,0.47787236,0.00004019,0.0 0031259,-0.00000063,-0.00002830,-0.00002964,0.00000010,0.00000802,0.00 000618,0.00000024,-0.00002813,-0.00037861,0.00000021,0.00010177,0.0002 1025,-0.00000099,0.00030732,0.00003092,0.00000202,0.00008706,0.0003083 0,-0.00008555,0.00008773,0.00031145,0.00008206,0.00054844,-0.00030901, -0.00000733,0.00017078,-0.00082764,-0.00057962,0.00017689,-0.00083359, 0.00058876,-0.00815569,-0.07891928,0.00018728,0.01123339,0.06372265,-0 .00000055,-0.00000151,-0.00005543,0.00000008,0.00000014,0.00003434,0.0 0000002,0.00000010,0.00003975,0.00000136,0.00000243,0.00002606,-0.0000 0077,-0.00000210,-0.00014981,-0.00000530,-0.00000341,-0.00092262,0.000 16017,0.00023216,-0.00002259,-0.00016012,-0.00023400,-0.00001965,0.000 01455,0.00000153,0.00152100,0.00052278,-0.00049252,-0.00058901,-0.0005 3697,0.00049075,-0.00058617,0.00060574,0.00018050,0.00494692,-0.000648 04,-0.00014219,0.00459720,0.00006690,-0.00018675,0.00000012,0.00001652 ,0.00000802,0.00000008,-0.00001880,-0.00003447,-0.00000008,-0.00032632 ,-0.00004547,0.00000200,0.00004884,-0.00003136,-0.00000021,0.00081729, -0.00080438,0.00000374,0.00002895,0.00005764,0.00004471,0.00002886,0.0 0005844,-0.00004571,-0.00149295,-0.00245210,0.00001168,-0.00009759,-0. 00015697,-0.00011083,-0.00009310,-0.00015803,0.00011471,-0.17866787,0. 16774939,-0.00006781,-0.00681526,0.02877803,-0.00005351,0.16815803,0.0 0017324,-0.00016281,0.00000004,0.00002037,0.00000618,0.00000018,-0.000 03447,-0.00005009,-0.00000006,-0.00065023,-0.00027604,0.00000292,0.000 05708,0.00007168,-0.00000045,0.00165469,-0.00063485,-0.00000490,-0.000 01100,-0.00005805,0.00008852,-0.00001178,-0.00005988,-0.00008811,-0.00 584762,-0.00263201,0.00003340,0.00010268,0.00037642,-0.00030550,0.0001 0615,0.00038018,0.00030314,0.16918237,-0.35523330,0.00045164,-0.005998 55,0.00854045,-0.00002058,-0.18160071,0.36979747,-0.00000015,-0.000000 43,-0.00008754,0.00000002,0.00000013,0.00003975,-0.00000004,0.00000013 ,0.00000872,0.00000025,0.00000136,0.00009801,0.00000032,-0.00000031,-0 .00003798,0.00000360,0.00000310,0.00087064,-0.00003990,-0.00005485,-0. 00000566,0.00003977,0.00005588,-0.00000615,0.00000784,0.00002053,0.004 20150,-0.00074326,0.00057636,0.00018991,0.00074703,-0.00056695,0.00018 757,-0.00005567,0.00043207,-0.00217400,0.00001215,-0.00006769,-0.00597 854,0.00011999,-0.00044940,0.00804210,0.00108899,-0.00290950,0.0000037 4,0.00033218,-0.00002813,0.00000140,-0.00032631,-0.00065023,-0.0000023 9,-0.00409497,-0.00392113,0.00003267,-0.00234854,0.00048955,0.00000283 ,0.01800643,-0.00982785,-0.00002204,-0.00047040,-0.00318152,0.00255577 ,-0.00049753,-0.00322069,-0.00253077,-0.10287104,0.02989555,-0.0000786 3,-0.01389626,0.01520606,-0.00111510,-0.01402719,0.01541817,0.00114047 ,-0.17536755,-0.06924786,0.00035928,-0.01287616,-0.02781541,0.00007228 ,0.02040930,0.02240199,-0.00008110,0.98430448,0.00129829,0.00229930,-0 .00000459,-0.00011034,-0.00037861,0.00000178,-0.00004547,-0.00027605,0 .00000088,-0.00392120,-0.00724431,0.00002955,-0.00042919,0.00430565,-0 .00001406,0.01122444,-0.03241645,0.00006090,0.00093932,0.00050100,-0.0 0025263,0.00093876,0.00048906,0.00024217,0.03545927,-0.15897629,0.0001 0454,-0.00145604,0.00359835,0.00099691,-0.00160471,0.00379592,-0.00101 875,-0.07886393,-0.30748243,0.00071563,0.00401271,0.01440869,-0.000054 98,-0.01460970,-0.02642351,0.00008489,0.03524979,0.61792153,-0.0000084 1,0.00000612,0.00009902,-0.00000019,0.00000056,0.00002605,0.00000201,0 .00000287,0.00009802,0.00002309,0.00003705,-0.00003792,0.00000971,-0.0 0000307,0.00066134,-0.00012392,0.00016542,-0.00146287,-0.00007675,0.00 101176,0.00021318,0.00006970,-0.00099627,0.00022810,-0.00006488,0.0000 8763,-0.09140242,0.01617515,-0.02523815,0.00193542,-0.01601240,0.02507 893,0.00188186,0.00039882,0.00072822,-0.04539493,-0.00000743,-0.000020 65,-0.01103741,-0.00000406,0.00001513,0.00054768,-0.00155706,-0.000955 87,0.22096418,0.00052038,0.00123443,-0.00000225,-0.00014516,0.00010177 ,-0.00000051,0.00004883,0.00005708,0.00000137,-0.00234855,-0.00042923, 0.00000184,0.00255546,0.00158072,-0.00001048,-0.00200937,-0.00613133,0 .00002179,0.00057576,0.00194123,-0.00143318,0.00059030,0.00196764,0.00 141756,-0.04005674,0.01217554,0.00010199,-0.00150411,0.00243802,-0.001 41868,-0.00148586,0.00245309,0.00141602,-0.07027340,-0.04746530,0.0002 8367,0.00172918,-0.00551210,0.00002830,-0.00206280,0.00045581,-0.00001 086,-0.69736541,0.01191800,0.00117663,0.81123148,-0.00039249,-0.001549 14,0.00000344,0.00010153,0.00021025,-0.00000141,-0.00003136,0.00007168 ,0.00000002,0.00048956,0.00430562,-0.00000851,0.00158073,-0.00243171,0 .00000509,0.00218351,-0.00067814,-0.00001858,0.00045374,0.00007501,-0. 00120374,0.00047561,0.00008743,0.00121093,0.02978999,0.00885730,-0.000 00343,0.00352650,-0.00297557,-0.00000165,0.00355598,-0.00301271,-0.000 01154,-0.06628021,0.00670336,0.00014900,-0.00423733,-0.00655370,0.0000 4366,0.00342842,0.00635816,-0.00003483,0.00214122,-0.11412185,0.000080 30,0.02321462,0.10465399,-0.00000034,0.00000251,0.00012710,-0.00000021 ,-0.00000091,-0.00014981,-0.00000011,-0.00000043,-0.00003798,0.0000080 9,-0.00001383,0.00066138,-0.00001288,0.00000049,-0.00040675,-0.0000091 9,0.00000271,-0.00139441,-0.00019034,-0.00087417,0.00052077,0.00019444 ,0.00087067,0.00049237,0.00008372,0.00002505,0.02338089,-0.00205846,0. 00288742,-0.00077974,0.00201750,-0.00288109,-0.00077545,0.00031849,0.0 0010869,0.02006719,0.00001866,0.00004397,0.00819598,-0.00001483,-0.000 02599,-0.00589602,0.00121867,0.00006365,-0.07731928,-0.00157321,-0.000 20875,0.03331375||0.00010360,-0.00015671,0.00000187,0.00000992,0.00000 750,0.00000191,-0.00006941,-0.00001406,0.00000111,0.00015150,0.0001393 5,-0.00002064,-0.00009888,-0.00009661,0.00001025,-0.00006546,0.0001149 9,0.00000390,-0.00000304,0.00000553,-0.00002377,-0.00000327,0.00000085 ,0.00002610,0.00006541,-0.00011503,-0.00001611,0.00000444,-0.00000508, 0.00002259,0.00000189,-0.00000132,-0.00002724,-0.00010362,0.00015665,- 0.00001540,-0.00000997,-0.00000751,-0.00000260,0.00006938,0.00001419,- 0.00000049,-0.00015132,-0.00013941,0.00006296,0.00009883,0.00009667,-0 .00002445|||@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 54 minutes 56.0 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 21:47:19 2010.