Entering Gaussian System, Link 0=g03 Input=a00021.gjf Output=a00021.log Initial command: l1.exe .\gxx.inp a00021.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3320. 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 10-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; -------------------------------------- trans-2-Buten-1-ol(trans-Crotyl alcoho -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.21703 0.02657 -0.29936 H 1.24529 0.11214 -0.65232 C -0.46504 1.11952 0.04957 H -1.48823 1.00403 0.41294 C -0.33436 -1.36632 -0.25917 H -1.35499 -1.35466 0.15683 H -0.40509 -1.76445 -1.2868 C 0.05681 2.52569 -0.01617 H 0.0245 3.00571 0.97115 H 1.09113 2.55507 -0.3747 H -0.55334 3.14652 -0.68644 O 0.54162 -2.17952 0.52453 H 0.26116 -3.10095 0.4138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217032 0.026569 -0.299362 2 1 0 1.245295 0.112140 -0.652322 3 6 0 -0.465042 1.119523 0.049575 4 1 0 -1.488227 1.004034 0.412941 5 6 0 -0.334358 -1.366319 -0.259167 6 1 0 -1.354993 -1.354655 0.156828 7 1 0 -0.405093 -1.764447 -1.286802 8 6 0 0.056808 2.525690 -0.016167 9 1 0 0.024498 3.005714 0.971154 10 1 0 1.091131 2.555073 -0.374703 11 1 0 -0.553344 3.146517 -0.686436 12 8 0 0.541617 -2.179525 0.524534 13 1 0 0.261157 -3.100953 0.413796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090517 0.000000 3 C 1.334740 2.105405 0.000000 4 H 2.090627 3.066333 1.091916 0.000000 5 C 1.498593 2.199026 2.508348 2.720609 0.000000 6 H 2.141764 3.093171 2.631553 2.376291 1.102218 7 H 2.137712 2.578356 3.179116 3.424440 1.104329 8 C 2.520214 2.764492 1.501317 2.210588 3.919157 9 H 3.244471 3.535363 2.155615 2.570343 4.556001 10 H 2.676390 2.463486 2.159280 3.111140 4.174049 11 H 3.236879 3.527564 2.158290 2.583190 4.538304 12 O 2.377184 2.670558 3.481761 3.777269 1.429273 13 H 3.208104 3.525493 4.297957 4.462204 1.953579 6 7 8 9 10 6 H 0.000000 7 H 1.776037 0.000000 8 C 4.132818 4.498126 0.000000 9 H 4.645314 5.295031 1.098304 0.000000 10 H 4.642416 4.661423 1.095096 1.775419 0.000000 11 H 4.649117 4.949746 1.098622 1.761060 1.775184 12 O 2.100654 2.085542 4.760928 5.230066 4.850465 13 H 2.393226 2.263221 5.646746 6.136615 5.770721 11 12 13 11 H 0.000000 12 O 5.570647 0.000000 13 H 6.395686 0.969511 0.000000 Stoichiometry C4H8O Framework group C1[X(C4H8O)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027652 -0.160819 0.332864 2 1 0 -0.068175 -1.112029 0.864639 3 6 0 -1.141727 0.372008 -0.173555 4 1 0 -1.070578 1.318376 -0.713562 5 6 0 1.330128 0.466852 0.242069 6 1 0 1.277131 1.392669 -0.353699 7 1 0 1.674356 0.748275 1.252936 8 6 0 -2.515720 -0.222965 -0.063534 9 1 0 -2.949669 -0.401519 -1.056549 10 1 0 -2.500120 -1.175333 0.476824 11 1 0 -3.202859 0.454759 0.461349 12 8 0 2.230331 -0.479212 -0.338809 13 1 0 3.127091 -0.121967 -0.248533 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2755732 2.0899067 2.0257644 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.052254443229 -0.303903919117 0.629022702427 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.052254443229 -0.303903919117 0.629022702427 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.052254443229 -0.303903919117 0.629022702427 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.052254443229 -0.303903919117 0.629022702427 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -0.128832623309 -2.101430865936 1.633931826925 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 -0.128832623309 -2.101430865936 1.633931826925 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -2.157551682419 0.702994139051 -0.327971861079 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -2.157551682419 0.702994139051 -0.327971861079 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -2.157551682419 0.702994139051 -0.327971861079 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -2.157551682419 0.702994139051 -0.327971861079 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -2.023099666197 2.491369031546 -1.348436902545 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -2.023099666197 2.491369031546 -1.348436902545 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 2.513577985012 0.882223038415 0.457444690848 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 2.513577985012 0.882223038415 0.457444690848 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 2.513577985012 0.882223038415 0.457444690848 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 2.513577985012 0.882223038415 0.457444690848 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 2.413427764468 2.631762258410 -0.668394544430 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 2.413427764468 2.631762258410 -0.668394544430 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.164073768839 1.414035518104 2.367705775686 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 3.164073768839 1.414035518104 2.367705775686 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -4.754021714790 -0.421341862102 -0.120062436371 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 C8 Shell 22 SP 3 bf 55 - 58 -4.754021714790 -0.421341862102 -0.120062436371 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 C8 Shell 23 SP 1 bf 59 - 62 -4.754021714790 -0.421341862102 -0.120062436371 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -4.754021714790 -0.421341862102 -0.120062436371 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -5.574066228112 -0.758761868770 -1.996588446383 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -5.574066228112 -0.758761868770 -1.996588446383 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -4.724542172818 -2.221056696209 0.901066818448 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -4.724542172818 -2.221056696209 0.901066818448 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 -6.052526125275 0.859369783090 0.871822853151 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 -6.052526125275 0.859369783090 0.871822853151 0.1612777588D+00 0.1000000000D+01 Atom O12 Shell 31 S 6 bf 75 - 75 4.214714960481 -0.905578957136 -0.640255799285 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 O12 Shell 32 SP 3 bf 76 - 79 4.214714960481 -0.905578957136 -0.640255799285 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 O12 Shell 33 SP 1 bf 80 - 83 4.214714960481 -0.905578957136 -0.640255799285 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 34 D 1 bf 84 - 89 4.214714960481 -0.905578957136 -0.640255799285 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 5.909344731119 -0.230483880635 -0.469659561523 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 5.909344731119 -0.230483880635 -0.469659561523 0.1612777588D+00 0.1000000000D+01 There are 91 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 167.9565413525 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 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) 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) 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) = -232.427695844 A.U. after 13 cycles Convg = 0.3403D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 16 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.97D-15 Conv= 1.00D-12. Inverted reduced A of dimension 214 with in-core refinement. Isotropic polarizability for W= 0.000000 47.46 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13685 -10.23015 -10.18597 -10.18039 -10.17742 Alpha occ. eigenvalues -- -1.00797 -0.79115 -0.71682 -0.63197 -0.54859 Alpha occ. eigenvalues -- -0.50209 -0.45304 -0.44543 -0.40817 -0.39395 Alpha occ. eigenvalues -- -0.37198 -0.35174 -0.32359 -0.26688 -0.24238 Alpha virt. eigenvalues -- 0.02100 0.09063 0.12014 0.12212 0.13829 Alpha virt. eigenvalues -- 0.17365 0.17742 0.18637 0.18748 0.22398 Alpha virt. eigenvalues -- 0.25059 0.31085 0.42913 0.51132 0.52132 Alpha virt. eigenvalues -- 0.53934 0.54741 0.58763 0.63490 0.67110 Alpha virt. eigenvalues -- 0.67880 0.72804 0.74613 0.76937 0.78073 Alpha virt. eigenvalues -- 0.81799 0.84945 0.87455 0.88371 0.89711 Alpha virt. eigenvalues -- 0.92584 0.92802 0.95782 0.99228 1.03523 Alpha virt. eigenvalues -- 1.11623 1.16540 1.22222 1.26646 1.35439 Alpha virt. eigenvalues -- 1.41464 1.45570 1.58152 1.64018 1.65529 Alpha virt. eigenvalues -- 1.76580 1.78849 1.83928 1.87368 1.94656 Alpha virt. eigenvalues -- 2.02121 2.02886 2.06091 2.14924 2.23030 Alpha virt. eigenvalues -- 2.28073 2.29039 2.35178 2.39485 2.43891 Alpha virt. eigenvalues -- 2.47211 2.52438 2.67928 2.79441 2.85755 Alpha virt. eigenvalues -- 2.96928 3.71358 4.11743 4.21679 4.34131 Alpha virt. eigenvalues -- 4.46090 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.13685 -10.23015 -10.18597 -10.18039 -10.17742 1 1 C 1S 0.00002 0.00236 0.05026 -0.00422 0.99150 2 2S 0.00013 -0.00022 0.00192 -0.00029 0.04950 3 2PX 0.00008 -0.00017 0.00033 0.00007 0.00011 4 2PY -0.00002 -0.00014 -0.00016 0.00006 0.00018 5 2PZ -0.00003 0.00005 0.00015 -0.00002 -0.00007 6 3S 0.00021 0.00502 0.00483 -0.00004 -0.01593 7 3PX -0.00021 0.00314 -0.00279 -0.00058 0.00034 8 3PY 0.00025 0.00146 0.00042 0.00002 -0.00193 9 3PZ 0.00001 -0.00030 -0.00073 -0.00012 0.00119 10 4XX -0.00002 -0.00035 -0.00072 0.00002 -0.00908 11 4YY 0.00002 -0.00018 -0.00072 0.00006 -0.00935 12 4ZZ 0.00005 -0.00019 -0.00066 0.00000 -0.00945 13 4XY 0.00002 -0.00007 0.00002 -0.00006 -0.00011 14 4XZ 0.00005 0.00002 -0.00003 0.00005 0.00016 15 4YZ -0.00002 -0.00004 0.00007 -0.00008 -0.00015 16 2 H 1S 0.00007 -0.00014 -0.00014 -0.00002 -0.00035 17 2S 0.00003 0.00038 -0.00016 -0.00006 0.00169 18 3 C 1S 0.00000 -0.00005 0.99123 -0.02288 -0.05085 19 2S 0.00000 -0.00011 0.04925 -0.00134 -0.00310 20 2PX -0.00003 -0.00010 -0.00013 0.00021 -0.00035 21 2PY 0.00001 -0.00003 -0.00008 0.00013 0.00018 22 2PZ 0.00003 0.00001 0.00007 -0.00004 -0.00016 23 3S -0.00027 0.00005 -0.01533 0.00447 0.00639 24 3PX 0.00003 0.00042 -0.00017 -0.00262 0.00280 25 3PY 0.00002 -0.00023 0.00183 -0.00100 -0.00059 26 3PZ -0.00019 0.00020 -0.00113 0.00014 0.00078 27 4XX -0.00002 -0.00005 -0.00911 -0.00019 0.00018 28 4YY 0.00000 0.00001 -0.00935 0.00006 0.00023 29 4ZZ -0.00001 -0.00005 -0.00944 0.00008 0.00029 30 4XY -0.00001 -0.00005 -0.00009 -0.00011 0.00004 31 4XZ -0.00001 0.00005 0.00014 0.00001 -0.00006 32 4YZ -0.00001 -0.00008 -0.00014 -0.00001 0.00008 33 4 H 1S -0.00001 -0.00001 -0.00037 -0.00010 -0.00011 34 2S -0.00003 0.00001 0.00165 0.00010 -0.00035 35 5 C 1S 0.00001 0.99305 -0.00012 0.00000 -0.00260 36 2S 0.00023 0.04936 -0.00016 -0.00015 -0.00023 37 2PX 0.00014 0.00032 0.00003 0.00002 0.00018 38 2PY -0.00027 -0.00039 0.00001 0.00000 0.00015 39 2PZ -0.00016 -0.00016 -0.00001 0.00000 0.00008 40 3S -0.00166 -0.01796 0.00091 0.00089 0.00338 41 3PX -0.00019 0.00172 -0.00018 -0.00043 -0.00206 42 3PY 0.00067 0.00076 -0.00030 -0.00022 0.00004 43 3PZ 0.00045 -0.00018 0.00008 -0.00002 -0.00038 44 4XX 0.00014 -0.00891 0.00002 0.00001 -0.00036 45 4YY 0.00016 -0.00882 -0.00002 -0.00004 -0.00027 46 4ZZ 0.00009 -0.00882 -0.00004 -0.00006 -0.00004 47 4XY -0.00014 -0.00013 0.00000 0.00002 -0.00018 48 4XZ -0.00008 -0.00004 0.00000 0.00000 0.00008 49 4YZ 0.00010 0.00003 -0.00001 0.00000 0.00000 50 6 H 1S 0.00007 0.00002 -0.00002 -0.00006 -0.00012 51 2S 0.00004 0.00277 -0.00003 0.00010 -0.00048 52 7 H 1S 0.00003 0.00002 -0.00003 -0.00002 -0.00015 53 2S -0.00001 0.00281 -0.00002 -0.00002 0.00054 54 8 C 1S 0.00000 -0.00005 0.02284 0.99265 0.00304 55 2S -0.00001 -0.00014 0.00097 0.05002 0.00004 56 2PX 0.00001 -0.00002 -0.00027 0.00003 0.00000 57 2PY 0.00000 0.00000 -0.00006 0.00006 -0.00001 58 2PZ 0.00000 0.00000 -0.00001 -0.00002 0.00000 59 3S 0.00011 0.00066 0.00334 -0.01757 0.00034 60 3PX 0.00004 0.00038 0.00207 -0.00105 0.00001 61 3PY 0.00004 0.00015 0.00007 -0.00054 0.00029 62 3PZ 0.00006 -0.00001 0.00030 0.00013 -0.00012 63 4XX 0.00001 0.00001 -0.00059 -0.00919 0.00003 64 4YY 0.00001 -0.00004 -0.00041 -0.00912 -0.00002 65 4ZZ -0.00001 -0.00006 -0.00029 -0.00912 -0.00006 66 4XY 0.00001 0.00001 -0.00022 -0.00002 0.00003 67 4XZ 0.00000 0.00001 0.00006 0.00000 0.00000 68 4YZ 0.00001 -0.00002 0.00006 0.00000 -0.00002 69 9 H 1S 0.00001 -0.00002 -0.00015 -0.00003 -0.00001 70 2S 0.00001 -0.00001 0.00050 0.00273 -0.00003 71 10 H 1S 0.00000 -0.00006 -0.00014 -0.00003 0.00001 72 2S -0.00001 0.00012 -0.00041 0.00267 0.00007 73 11 H 1S -0.00001 -0.00002 -0.00016 -0.00003 -0.00002 74 2S -0.00001 -0.00002 0.00053 0.00273 -0.00006 75 12 O 1S 0.99281 -0.00014 0.00001 0.00001 -0.00005 76 2S 0.02607 -0.00033 0.00003 0.00003 -0.00023 77 2PX 0.00040 0.00009 0.00000 0.00000 0.00011 78 2PY 0.00087 -0.00008 0.00001 0.00001 -0.00001 79 2PZ 0.00041 -0.00005 0.00000 -0.00001 0.00000 80 3S 0.01105 0.00297 -0.00018 -0.00018 0.00077 81 3PX -0.00038 -0.00039 0.00002 0.00006 -0.00053 82 3PY 0.00011 0.00021 -0.00008 -0.00003 0.00008 83 3PZ 0.00009 0.00015 -0.00001 0.00001 0.00015 84 4XX -0.00794 -0.00045 0.00001 0.00001 -0.00005 85 4YY -0.00796 -0.00050 0.00002 0.00003 -0.00017 86 4ZZ -0.00792 -0.00023 0.00002 0.00002 -0.00019 87 4XY 0.00002 0.00031 0.00001 0.00001 -0.00002 88 4XZ 0.00001 0.00022 -0.00002 0.00000 -0.00006 89 4YZ -0.00005 -0.00025 -0.00001 0.00001 0.00006 90 13 H 1S 0.00043 -0.00004 0.00001 0.00000 0.00007 91 2S -0.00107 0.00017 0.00001 0.00004 0.00027 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.00797 -0.79115 -0.71682 -0.63197 -0.54859 1 1 C 1S -0.01701 -0.13218 0.08058 0.06791 -0.09320 2 2S 0.02936 0.25611 -0.16015 -0.13409 0.19083 3 2PX 0.02245 -0.04875 -0.09051 0.16864 0.04252 4 2PY 0.00406 0.04132 -0.03009 -0.00405 -0.16492 5 2PZ -0.00371 -0.02872 -0.00444 0.03820 0.09154 6 3S 0.03279 0.16709 -0.10098 -0.11130 0.17681 7 3PX 0.01554 -0.01396 -0.02455 0.03426 0.00814 8 3PY 0.00585 -0.00700 0.00622 0.01208 -0.05950 9 3PZ -0.00452 0.00454 -0.01175 0.00119 0.03482 10 4XX 0.00516 0.00365 -0.00067 0.00654 -0.00599 11 4YY -0.00068 -0.00272 -0.00026 0.00101 0.00200 12 4ZZ -0.00165 -0.00932 0.00583 0.00281 -0.00485 13 4XY 0.00170 -0.00120 -0.00602 0.01039 0.00256 14 4XZ -0.00076 0.00476 0.00058 -0.00454 -0.00222 15 4YZ -0.00102 -0.00707 0.00387 0.00534 -0.00629 16 2 H 1S 0.00611 0.06374 -0.04355 -0.04298 0.17035 17 2S 0.00420 0.00596 -0.00296 -0.00776 0.08883 18 3 C 1S -0.00375 -0.14255 -0.04257 0.08897 0.08743 19 2S 0.00740 0.27585 0.08412 -0.17845 -0.17855 20 2PX 0.00445 0.03307 -0.12863 -0.13884 0.03009 21 2PY -0.00068 -0.03825 -0.01664 0.00845 -0.15596 22 2PZ 0.00102 0.02982 -0.01382 -0.02791 0.09193 23 3S 0.00289 0.18543 0.05137 -0.15243 -0.17018 24 3PX -0.00249 0.00627 -0.03831 -0.02726 0.00925 25 3PY -0.00383 0.00950 0.00270 -0.01263 -0.05512 26 3PZ 0.00140 -0.00411 -0.00669 0.00058 0.02996 27 4XX -0.00006 0.00500 0.00254 0.00774 0.00659 28 4YY -0.00032 -0.00339 0.00023 0.00041 -0.00278 29 4ZZ -0.00037 -0.01020 -0.00376 0.00413 0.00477 30 4XY -0.00011 0.00006 0.00733 0.00764 -0.00463 31 4XZ 0.00013 0.00411 -0.00318 -0.00452 0.00204 32 4YZ -0.00014 -0.00765 -0.00165 0.00641 0.00616 33 4 H 1S 0.00188 0.07097 0.02264 -0.06063 -0.16409 34 2S 0.00248 0.00787 0.00237 -0.01264 -0.09096 35 5 C 1S -0.07541 -0.06151 0.11284 -0.11626 0.04108 36 2S 0.14517 0.11905 -0.22616 0.24081 -0.08618 37 2PX 0.06572 -0.07225 0.07129 0.03373 -0.06703 38 2PY -0.06483 -0.00296 -0.00289 0.03572 -0.16042 39 2PZ -0.03863 0.00922 -0.02045 0.02446 0.02956 40 3S 0.04438 0.10767 -0.19747 0.21971 -0.07812 41 3PX 0.01274 -0.02213 0.01968 0.01834 -0.02761 42 3PY 0.01004 0.00168 -0.01293 0.02271 -0.06585 43 3PZ 0.00202 0.00287 -0.00765 0.01725 0.00652 44 4XX 0.00406 0.00306 0.00264 -0.01317 0.00599 45 4YY 0.00318 -0.00189 0.00168 0.00069 0.00179 46 4ZZ -0.00306 -0.00252 0.00146 0.00314 -0.00457 47 4XY -0.01350 0.00643 -0.00638 -0.00048 0.00534 48 4XZ -0.00776 0.00218 -0.00321 0.00276 -0.00487 49 4YZ 0.00752 -0.00195 0.00236 -0.00077 0.00443 50 6 H 1S 0.02542 0.03581 -0.07195 0.09181 -0.10887 51 2S 0.00054 0.00623 -0.01311 0.02782 -0.06304 52 7 H 1S 0.02653 0.03171 -0.07331 0.10373 -0.05130 53 2S 0.00095 0.00250 -0.01498 0.03310 -0.02359 54 8 C 1S -0.00062 -0.09213 -0.13706 -0.10078 -0.03097 55 2S 0.00077 0.17349 0.26468 0.19947 0.06300 56 2PX 0.00053 0.05073 0.01046 -0.08240 -0.06497 57 2PY 0.00010 0.01691 0.01154 -0.01990 -0.08898 58 2PZ -0.00015 -0.00085 -0.00481 -0.00236 0.03961 59 3S -0.00062 0.15143 0.23723 0.19909 0.06344 60 3PX -0.00008 0.01121 -0.00450 -0.03349 -0.02338 61 3PY 0.00008 0.00234 -0.00128 -0.00263 -0.03272 62 3PZ 0.00095 0.00086 -0.00026 -0.00253 0.01579 63 4XX 0.00009 0.00534 -0.00103 -0.00900 -0.00476 64 4YY -0.00007 -0.00093 0.00028 0.00220 0.00146 65 4ZZ -0.00018 -0.00223 0.00025 0.00427 0.00251 66 4XY 0.00008 0.00271 -0.00050 -0.00520 -0.00715 67 4XZ -0.00001 0.00001 0.00001 0.00033 0.00281 68 4YZ -0.00005 -0.00060 -0.00025 0.00072 -0.00109 69 9 H 1S 0.00028 0.04726 0.08897 0.09008 0.02798 70 2S 0.00045 0.00650 0.02142 0.03164 0.01365 71 10 H 1S 0.00015 0.05028 0.08489 0.08048 0.07581 72 2S 0.00018 0.00920 0.01882 0.02791 0.04421 73 11 H 1S 0.00017 0.04739 0.08914 0.09017 0.02816 74 2S -0.00045 0.00658 0.02166 0.03119 0.01327 75 12 O 1S -0.20146 0.03083 -0.04258 0.03657 -0.01714 76 2S 0.44741 -0.06941 0.09721 -0.08412 0.03967 77 2PX 0.02755 -0.05249 0.11241 -0.14635 -0.04395 78 2PY 0.09993 -0.00224 -0.01515 0.05186 -0.06753 79 2PZ 0.04928 0.00510 -0.02216 0.04437 0.00728 80 3S 0.43097 -0.08256 0.11986 -0.11178 0.05353 81 3PX 0.01234 -0.02122 0.05122 -0.07425 -0.01760 82 3PY 0.04929 -0.00129 -0.00684 0.02510 -0.04032 83 3PZ 0.02508 0.00206 -0.01058 0.02117 0.00180 84 4XX 0.01608 -0.00227 0.00470 -0.00776 0.00247 85 4YY 0.00412 0.00168 -0.00380 0.00660 -0.00718 86 4ZZ -0.00676 0.00195 -0.00315 0.00331 0.00116 87 4XY 0.00388 -0.00466 0.00920 -0.01077 -0.00075 88 4XZ -0.00143 -0.00194 0.00417 -0.00468 -0.00168 89 4YZ 0.00842 0.00069 -0.00260 0.00483 -0.00229 90 13 H 1S 0.12922 -0.04026 0.07265 -0.08229 -0.02253 91 2S 0.00063 -0.00674 0.01890 -0.03151 -0.01277 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.50209 -0.45304 -0.44543 -0.40817 -0.39395 1 1 C 1S -0.02626 0.02096 0.03128 0.00229 -0.01071 2 2S 0.05106 -0.04655 -0.07053 -0.00486 0.01824 3 2PX -0.04818 0.03441 -0.23845 -0.02392 0.04985 4 2PY 0.01434 -0.13117 -0.07182 0.06433 -0.23377 5 2PZ 0.05995 0.13656 -0.02379 0.03211 0.11179 6 3S 0.06407 -0.00683 -0.04275 -0.01301 0.07431 7 3PX -0.01301 0.00685 -0.09632 -0.00759 0.01113 8 3PY 0.01167 -0.02109 -0.01801 0.02317 -0.07641 9 3PZ 0.02857 0.04164 -0.01500 0.02033 0.03709 10 4XX -0.00356 0.00342 0.00683 0.00216 -0.00672 11 4YY 0.00307 0.00327 -0.00317 -0.00047 0.01063 12 4ZZ -0.00209 0.00182 0.00115 -0.00286 0.00185 13 4XY 0.00477 -0.00188 -0.00250 -0.00355 0.00600 14 4XZ 0.00318 0.00561 0.00140 -0.00354 -0.00723 15 4YZ -0.00050 0.00031 0.00160 0.00183 -0.00905 16 2 H 1S 0.03417 0.07907 0.00019 -0.02712 0.17340 17 2S 0.01751 0.06889 0.00704 -0.02208 0.13666 18 3 C 1S 0.02730 -0.03262 -0.03111 -0.00181 0.01367 19 2S -0.05613 0.07151 0.07126 0.00286 -0.02609 20 2PX 0.04686 -0.19132 -0.03142 0.00821 -0.21499 21 2PY -0.06328 0.05187 -0.21886 0.06708 -0.02243 22 2PZ 0.07187 -0.03834 0.11134 0.13542 -0.01995 23 3S -0.06923 0.07043 0.02447 0.00933 -0.05431 24 3PX 0.01543 -0.08551 -0.02368 0.00076 -0.07675 25 3PY -0.02046 0.01666 -0.06043 0.03664 -0.01264 26 3PZ 0.02566 -0.01289 0.02420 0.06871 -0.00812 27 4XX 0.00211 -0.00647 -0.00478 0.00206 0.00214 28 4YY -0.00255 0.00360 -0.00332 -0.00411 -0.00019 29 4ZZ 0.00209 0.00036 -0.00275 0.00123 0.00064 30 4XY -0.00068 0.00201 0.00098 -0.00333 -0.00322 31 4XZ 0.00238 -0.00096 -0.00172 -0.00735 -0.00110 32 4YZ 0.00250 -0.00397 0.00130 -0.00267 0.00021 33 4 H 1S -0.07019 0.06194 -0.10879 -0.00433 -0.02215 34 2S -0.04013 0.04057 -0.09505 -0.00607 -0.00423 35 5 C 1S -0.01422 -0.00401 -0.01365 0.00195 -0.00214 36 2S 0.02473 0.00961 0.02608 -0.00388 0.00573 37 2PX -0.03593 0.13775 0.25499 -0.00136 -0.00678 38 2PY 0.23496 -0.11718 0.07198 -0.01397 0.12705 39 2PZ 0.16868 0.29028 -0.07714 0.00229 -0.20075 40 3S 0.03792 -0.00430 0.04395 -0.00578 -0.00193 41 3PX 0.00752 0.07021 0.11365 -0.00807 0.02172 42 3PY 0.08957 -0.05412 0.03612 -0.00342 0.05420 43 3PZ 0.05752 0.12459 -0.02741 0.00071 -0.08655 44 4XX 0.00392 -0.00261 -0.00751 0.00068 -0.00634 45 4YY -0.01064 -0.00508 0.00498 -0.00024 0.00812 46 4ZZ 0.00860 0.00718 0.00411 -0.00044 -0.00074 47 4XY 0.01168 -0.00116 -0.01182 -0.00224 0.00542 48 4XZ 0.00886 0.00410 -0.00251 -0.00144 -0.00824 49 4YZ -0.01279 0.00937 0.00355 0.00129 -0.01121 50 6 H 1S 0.06759 -0.14146 0.06059 -0.01056 0.13961 51 2S 0.03694 -0.10331 0.03703 -0.00930 0.12319 52 7 H 1S 0.12013 0.16269 0.02889 -0.00399 -0.09469 53 2S 0.07930 0.12558 0.01510 -0.00175 -0.09010 54 8 C 1S -0.00877 0.01345 0.00638 -0.00016 0.00034 55 2S 0.01676 -0.02442 -0.01327 -0.00001 0.00110 56 2PX -0.02994 0.12902 0.21148 -0.06841 0.05973 57 2PY -0.05173 0.13169 -0.10992 0.18154 0.25184 58 2PZ 0.03619 -0.03650 0.09005 0.38247 -0.07012 59 3S 0.02408 -0.05069 -0.00923 0.00064 -0.00186 60 3PX -0.00726 0.04898 0.09995 -0.03097 0.03264 61 3PY -0.02202 0.05514 -0.05926 0.08241 0.12583 62 3PZ 0.01537 -0.01604 0.04870 0.17727 -0.03471 63 4XX -0.00159 0.00515 0.00595 0.00365 0.00668 64 4YY 0.00118 -0.00330 0.00044 0.01021 -0.00771 65 4ZZ 0.00043 -0.00421 -0.00815 -0.01345 -0.00246 66 4XY -0.00298 0.00613 0.00389 -0.01015 0.00056 67 4XZ 0.00162 -0.00207 0.00147 -0.01313 -0.00267 68 4YZ -0.00092 0.00191 -0.00783 0.00428 0.00904 69 9 H 1S 0.00141 -0.03586 -0.09285 -0.22126 -0.00191 70 2S 0.00017 -0.02389 -0.06550 -0.18215 -0.00094 71 10 H 1S 0.04119 -0.08620 0.07699 0.01819 -0.15957 72 2S 0.02610 -0.05619 0.05214 0.01258 -0.11993 73 11 H 1S 0.00978 -0.02317 -0.09889 0.21553 0.05453 74 2S 0.00626 -0.01432 -0.07155 0.17954 0.04723 75 12 O 1S 0.03426 0.01093 0.01503 -0.00712 0.01441 76 2S -0.07645 -0.02277 -0.02797 0.01481 -0.03019 77 2PX 0.41913 -0.00335 -0.13884 -0.03492 0.04682 78 2PY 0.01584 -0.01915 0.16493 -0.01355 0.10994 79 2PZ -0.01907 0.18182 0.05122 0.00096 -0.14647 80 3S -0.13126 -0.04739 -0.06773 0.03444 -0.06895 81 3PX 0.21535 -0.00165 -0.07628 -0.01974 0.02302 82 3PY 0.01421 -0.01545 0.09449 -0.00703 0.06824 83 3PZ -0.00546 0.11017 0.02614 0.00173 -0.10058 84 4XX 0.01311 -0.00350 -0.01181 -0.00184 0.00288 85 4YY 0.00271 -0.00354 0.01517 -0.00144 0.01115 86 4ZZ -0.00040 0.01032 0.00233 -0.00019 -0.00758 87 4XY 0.02069 0.00141 -0.00476 -0.00194 0.00305 88 4XZ 0.00918 0.00030 -0.00051 -0.00085 0.00011 89 4YZ 0.00121 0.01010 0.00605 -0.00009 -0.00662 90 13 H 1S 0.20464 -0.00454 -0.05396 -0.01922 0.03573 91 2S 0.12635 -0.00540 -0.04290 -0.01503 0.02721 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.37198 -0.35174 -0.32359 -0.26688 -0.24238 1 1 C 1S 0.02806 0.00333 -0.01975 0.00703 0.00214 2 2S -0.05766 -0.00979 0.05059 -0.00642 -0.00423 3 2PX 0.21168 0.08907 0.21369 0.00622 -0.05663 4 2PY -0.00284 -0.16864 0.14176 -0.10785 0.15966 5 2PZ 0.05732 0.07650 -0.08498 -0.14299 0.31009 6 3S -0.10064 0.02451 0.08613 -0.08225 -0.03131 7 3PX 0.03630 0.03141 0.05642 0.00520 -0.03519 8 3PY -0.02854 -0.02789 0.06597 -0.05941 0.11445 9 3PZ 0.02110 0.01688 -0.02993 -0.11839 0.21194 10 4XX 0.00410 -0.01014 0.01381 -0.00180 0.00159 11 4YY 0.00150 0.01258 -0.01191 0.00280 0.00763 12 4ZZ -0.00002 0.00463 -0.00450 0.00336 -0.00849 13 4XY 0.00821 -0.00163 0.00666 0.00302 -0.00685 14 4XZ -0.00377 -0.00181 -0.00170 0.00029 -0.01351 15 4YZ 0.00301 -0.01171 0.00541 -0.00465 0.00014 16 2 H 1S -0.01228 0.13849 -0.11276 0.02160 0.01493 17 2S -0.00141 0.15398 -0.13929 0.06410 0.03273 18 3 C 1S -0.00176 0.01351 -0.00058 0.00411 0.00441 19 2S 0.00709 -0.03296 0.00764 -0.00858 -0.01141 20 2PX -0.24898 0.02823 -0.12306 0.00727 -0.06566 21 2PY 0.01707 0.25249 -0.09899 -0.08276 0.17096 22 2PZ -0.04728 -0.15702 0.01623 -0.11271 0.29685 23 3S 0.00078 -0.04139 -0.03034 -0.02476 -0.01148 24 3PX -0.05972 -0.00298 -0.03347 0.03643 -0.02721 25 3PY 0.02784 0.07959 -0.01882 -0.05177 0.12306 26 3PZ -0.01955 -0.06133 -0.01721 -0.06520 0.22524 27 4XX -0.00080 -0.01524 0.01178 0.00219 -0.00429 28 4YY 0.00432 0.01965 -0.00898 0.00180 -0.00383 29 4ZZ -0.00082 0.00445 -0.00444 -0.00393 0.00844 30 4XY 0.01241 0.00148 0.00539 -0.00407 0.00895 31 4XZ -0.00650 -0.00586 -0.00331 -0.00625 0.01323 32 4YZ -0.00131 -0.01262 0.00767 0.00032 -0.00109 33 4 H 1S 0.02364 0.20635 -0.08909 -0.00934 -0.00304 34 2S 0.01425 0.21970 -0.11393 0.00913 0.00941 35 5 C 1S -0.01147 0.00727 -0.02415 -0.00348 0.00533 36 2S 0.02351 -0.01224 0.06229 0.00496 -0.00909 37 2PX -0.21933 0.07737 -0.16535 -0.01508 -0.02400 38 2PY 0.05804 -0.05084 -0.23291 0.08100 0.02151 39 2PZ 0.01825 -0.08488 -0.07869 -0.12195 -0.11580 40 3S 0.07305 -0.05348 0.08688 0.02523 -0.02870 41 3PX -0.13182 0.06589 -0.04945 0.00504 -0.03209 42 3PY -0.00145 -0.02093 -0.09349 -0.00065 0.01848 43 3PZ 0.01035 -0.03034 -0.02817 -0.00644 -0.00776 44 4XX -0.00830 0.00444 0.02079 -0.00219 0.00449 45 4YY 0.00367 0.00015 -0.01273 0.02038 0.00800 46 4ZZ 0.00147 -0.00427 -0.01422 -0.01751 -0.01286 47 4XY 0.01174 -0.00182 0.00087 -0.00543 -0.01317 48 4XZ 0.00227 -0.00643 -0.00630 0.01538 -0.01178 49 4YZ -0.00604 -0.00336 -0.00108 -0.01721 -0.01209 50 6 H 1S 0.04817 0.00324 -0.08702 0.14050 0.07460 51 2S 0.04945 0.02618 -0.11487 0.18135 0.10304 52 7 H 1S -0.00999 -0.05735 -0.11066 -0.08866 -0.12509 53 2S -0.00912 -0.05884 -0.13513 -0.11868 -0.16997 54 8 C 1S -0.01046 0.01272 -0.01764 -0.00137 -0.00083 55 2S 0.02410 -0.02690 0.03652 -0.00001 0.00083 56 2PX 0.28461 -0.07248 0.15682 0.00011 0.02094 57 2PY -0.11623 -0.20790 0.05360 0.03624 -0.04816 58 2PZ 0.10814 0.12626 0.00999 0.03912 -0.09297 59 3S 0.05963 -0.06473 0.09557 0.02747 0.01141 60 3PX 0.14241 -0.03945 0.08976 0.01117 0.01370 61 3PY -0.04966 -0.09539 0.02818 0.02190 -0.01499 62 3PZ 0.04905 0.05936 0.00892 0.01084 -0.04097 63 4XX -0.00242 -0.01097 0.00278 0.00249 -0.00494 64 4YY 0.00694 0.01416 -0.00246 -0.00086 0.00025 65 4ZZ -0.00903 -0.00011 -0.00469 -0.00248 0.00431 66 4XY 0.01023 0.00134 0.00343 -0.00383 0.00961 67 4XZ -0.00304 -0.00348 -0.00187 -0.00658 0.01610 68 4YZ -0.01271 -0.01193 -0.00023 -0.00013 0.00168 69 9 H 1S -0.11987 -0.05257 -0.03959 -0.03803 0.08673 70 2S -0.11030 -0.04458 -0.04685 -0.04873 0.11395 71 10 H 1S 0.12108 0.16730 -0.01623 -0.00780 -0.00083 72 2S 0.10263 0.17687 -0.03613 -0.00897 0.00135 73 11 H 1S -0.12482 -0.03170 -0.02451 0.04006 -0.08897 74 2S -0.11598 -0.02494 -0.03154 0.04923 -0.11775 75 12 O 1S -0.03017 0.03548 0.05431 0.00631 -0.01082 76 2S 0.05580 -0.06953 -0.10398 -0.01389 0.02094 77 2PX 0.03705 0.04981 0.14422 0.08257 -0.02932 78 2PY -0.25043 0.23189 0.30087 -0.27411 -0.03899 79 2PZ -0.16277 0.07176 0.15531 0.47642 0.22742 80 3S 0.14234 -0.17294 -0.27943 -0.03990 0.08254 81 3PX 0.01825 0.02922 0.09124 0.05887 -0.01866 82 3PY -0.15968 0.15169 0.20575 -0.21659 -0.02021 83 3PZ -0.10674 0.04508 0.10573 0.36590 0.18449 84 4XX 0.00647 0.00176 0.01394 0.00445 -0.00538 85 4YY -0.01766 0.01617 0.01651 -0.01589 -0.00374 86 4ZZ -0.00665 0.00164 0.00459 0.01389 0.00209 87 4XY -0.00343 0.00682 0.01121 -0.00244 -0.00373 88 4XZ -0.00310 0.00258 0.00426 0.01170 0.00375 89 4YZ -0.01205 0.00577 0.00938 0.01152 0.00606 90 13 H 1S -0.01767 0.06205 0.13343 0.01284 -0.01828 91 2S -0.00003 0.04352 0.10659 0.01981 -0.03555 21 22 23 24 25 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.02100 0.09063 0.12014 0.12212 0.13829 1 1 C 1S -0.00247 -0.00006 -0.02446 -0.03201 -0.03271 2 2S 0.00141 -0.02128 0.06365 0.05192 0.06123 3 2PX 0.06966 -0.03246 0.02020 -0.00030 -0.00743 4 2PY -0.17602 0.08559 -0.02753 -0.18457 -0.11416 5 2PZ -0.32154 0.17122 0.04557 0.02274 0.12845 6 3S 0.10380 0.09572 0.20066 0.31679 0.70925 7 3PX 0.14452 0.14326 0.20265 0.09137 -0.09983 8 3PY -0.19912 0.21258 -0.27814 -0.40939 -0.42329 9 3PZ -0.44928 0.28664 0.22057 0.11877 0.16965 10 4XX 0.00983 0.00347 -0.00944 0.00851 0.01498 11 4YY 0.00494 -0.01328 0.00659 -0.00834 -0.00692 12 4ZZ -0.01273 0.00562 0.00377 -0.00679 -0.00779 13 4XY -0.01405 -0.00419 -0.00753 0.00156 -0.00047 14 4XZ -0.01599 0.00214 0.00247 0.00317 0.00508 15 4YZ 0.00279 -0.00035 -0.00560 0.00509 0.00314 16 2 H 1S -0.00897 -0.04046 0.03352 -0.05537 -0.04490 17 2S 0.00159 -0.07141 -0.34282 -0.87336 -0.89968 18 3 C 1S -0.00447 0.00047 -0.03153 0.04546 -0.03024 19 2S 0.00626 -0.00400 0.08066 -0.06636 0.04934 20 2PX -0.05522 0.03090 0.01701 -0.01736 -0.04278 21 2PY 0.20951 -0.10142 0.11299 -0.15629 -0.01457 22 2PZ 0.35132 -0.07703 -0.07455 0.13377 -0.01275 23 3S 0.04636 0.03014 0.58858 -0.57232 0.43267 24 3PX -0.10463 0.05245 0.31335 0.11471 -0.33467 25 3PY 0.26788 -0.26796 0.36740 -0.39354 0.10593 26 3PZ 0.46819 -0.10834 -0.18110 0.33786 -0.11024 27 4XX 0.00285 -0.00474 0.01045 -0.00600 -0.01887 28 4YY 0.00677 -0.00573 -0.00117 0.01291 0.00815 29 4ZZ -0.01235 0.00812 -0.00329 0.00324 0.00638 30 4XY -0.00973 0.00662 0.00169 0.00035 -0.00545 31 4XZ -0.01365 0.00540 0.00378 -0.00692 0.00399 32 4YZ 0.00416 -0.00281 -0.00383 -0.00310 -0.00541 33 4 H 1S -0.00202 0.00437 0.00375 0.06933 0.03982 34 2S -0.02696 0.18534 -0.72159 1.07855 -0.14220 35 5 C 1S -0.00143 0.04692 -0.00057 0.03376 -0.10399 36 2S 0.02044 -0.03824 -0.01681 -0.03807 0.15102 37 2PX 0.04936 0.02169 0.09736 -0.01676 0.14512 38 2PY -0.06695 -0.17372 0.05800 -0.13658 0.05788 39 2PZ -0.05391 -0.07170 -0.00733 0.13426 0.11600 40 3S -0.12665 -0.90213 0.12247 -0.55806 1.57695 41 3PX 0.15230 0.14269 0.18910 -0.10118 0.38110 42 3PY -0.04727 -0.39357 0.17011 -0.28746 0.30201 43 3PZ -0.10193 -0.18959 -0.04279 0.29138 0.33580 44 4XX -0.00477 0.00229 0.00222 -0.00288 -0.00994 45 4YY 0.00465 0.00782 0.00069 0.00465 0.00015 46 4ZZ 0.00384 0.00854 -0.00404 0.00438 -0.00967 47 4XY 0.01721 0.00183 0.00453 0.00124 0.01685 48 4XZ 0.02347 -0.00566 -0.00158 -0.00050 -0.00395 49 4YZ 0.00531 -0.00600 -0.00265 -0.00217 -0.00755 50 6 H 1S -0.01980 0.02219 0.00641 0.03863 0.00238 51 2S -0.02157 0.62130 -0.15862 0.85954 -0.58307 52 7 H 1S 0.06611 -0.02096 -0.01598 0.01073 -0.06324 53 2S 0.24901 0.49302 -0.16170 -0.02873 -1.38421 54 8 C 1S -0.00049 -0.00611 -0.12784 -0.03585 0.05262 55 2S 0.00105 0.01102 0.14392 0.04052 -0.07141 56 2PX -0.00417 0.00652 -0.17506 0.01546 -0.02140 57 2PY -0.00150 -0.03172 -0.03894 -0.13333 -0.10347 58 2PZ 0.00343 0.00161 -0.00803 0.09320 0.03546 59 3S -0.01045 0.05511 2.20085 0.60283 -0.79860 60 3PX -0.02177 -0.02482 -0.46271 0.01637 -0.08012 61 3PY 0.00857 -0.06352 -0.13649 -0.29140 -0.35515 62 3PZ 0.03917 0.03728 -0.00504 0.19180 0.10867 63 4XX -0.00722 0.00273 -0.00847 0.00210 0.00746 64 4YY 0.00629 -0.00437 -0.00845 -0.00781 0.00187 65 4ZZ 0.00052 0.00041 -0.01379 -0.00212 0.00062 66 4XY 0.01266 -0.00449 0.00829 -0.00253 0.00274 67 4XZ 0.02286 -0.00722 -0.00480 0.00586 -0.00291 68 4YZ 0.00598 -0.00101 -0.00277 0.00564 0.00037 69 9 H 1S 0.07931 -0.01981 -0.03787 0.02080 -0.00396 70 2S 0.20390 -0.06065 -1.10377 0.05459 0.31287 71 10 H 1S 0.00282 -0.01111 -0.00623 -0.04926 -0.00338 72 2S -0.00273 -0.15397 -0.85372 -0.84199 -0.11197 73 11 H 1S -0.08150 0.02739 -0.03085 0.00098 0.01341 74 2S -0.21956 0.07385 -1.08578 -0.04336 0.46094 75 12 O 1S 0.04533 0.06940 0.00349 -0.02232 0.03884 76 2S -0.08528 -0.07830 -0.00134 0.01893 -0.04084 77 2PX 0.00763 -0.23671 0.00093 0.08259 -0.01882 78 2PY -0.08801 -0.11242 -0.03244 0.06528 -0.14213 79 2PZ -0.05142 -0.03269 -0.00859 -0.00844 -0.07096 80 3S -0.42050 -0.89889 -0.05298 0.33391 -0.50884 81 3PX -0.06502 -0.37923 0.00597 0.13244 -0.04286 82 3PY -0.13753 -0.19326 -0.05563 0.15154 -0.23782 83 3PZ -0.05889 -0.06374 -0.01204 -0.01823 -0.14968 84 4XX 0.01719 0.02500 -0.00068 -0.00754 0.01893 85 4YY 0.00362 0.02757 0.00440 -0.01283 0.01836 86 4ZZ 0.01007 0.03966 0.00298 -0.01231 0.01838 87 4XY -0.00158 -0.01028 0.00076 0.00566 -0.00699 88 4XZ -0.00068 -0.00387 -0.00010 -0.00234 -0.00786 89 4YZ -0.00300 -0.00819 0.00029 0.00136 -0.00006 90 13 H 1S 0.06472 0.10066 -0.00972 -0.03044 0.03040 91 2S 0.39837 1.19202 -0.00447 -0.39677 0.36305 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.17365 0.17742 0.18637 0.18748 0.22398 1 1 C 1S -0.00532 0.00027 -0.03595 -0.08078 0.01982 2 2S 0.00295 -0.03725 0.05376 0.10225 0.02186 3 2PX 0.02612 0.09891 0.09550 -0.05527 -0.02957 4 2PY -0.01047 -0.04920 -0.03648 -0.14968 0.11539 5 2PZ 0.05402 0.04637 0.02671 0.09698 0.04228 6 3S 0.15047 0.19076 0.62084 1.45161 -0.48285 7 3PX -0.00320 0.27717 0.42867 -0.25697 -0.23256 8 3PY 0.04523 -0.24826 -0.00024 -0.44518 0.51656 9 3PZ 0.34489 0.24813 0.09325 0.33255 0.15344 10 4XX -0.00155 -0.00990 0.00366 -0.00699 0.01540 11 4YY -0.01015 0.00251 -0.00949 -0.00950 -0.01609 12 4ZZ 0.00931 0.00350 0.00097 -0.00130 0.01021 13 4XY -0.00197 -0.00471 -0.01548 0.01134 -0.00442 14 4XZ -0.00160 -0.00327 0.01126 -0.01387 -0.00448 15 4YZ -0.00646 -0.00319 0.00171 0.00379 -0.01047 16 2 H 1S -0.00642 0.02519 -0.05582 -0.06369 -0.01668 17 2S -0.19375 -0.26478 -0.44446 -1.32435 0.48350 18 3 C 1S -0.02449 -0.04951 -0.06946 0.02535 0.01795 19 2S 0.02572 0.02533 0.09572 -0.04669 0.00207 20 2PX -0.01078 -0.04555 -0.04420 -0.13260 0.06086 21 2PY 0.00422 0.11593 0.10092 -0.04237 -0.06303 22 2PZ -0.08395 -0.05650 -0.03716 -0.01327 0.08723 23 3S 0.44772 1.10122 1.23749 -0.32964 -0.57972 24 3PX 0.00993 0.03118 -0.21365 -0.49946 0.02458 25 3PY -0.06306 0.50385 0.18554 -0.07591 -0.33420 26 3PZ -0.51439 -0.16954 -0.09618 -0.06922 0.02372 27 4XX -0.00305 -0.01622 0.00341 -0.00088 -0.00191 28 4YY -0.01541 0.00332 -0.01006 0.00241 -0.00202 29 4ZZ 0.01287 -0.00369 -0.00518 0.00504 0.00767 30 4XY -0.00239 0.00996 -0.00674 -0.01919 0.00181 31 4XZ -0.01188 -0.00554 0.00432 0.01213 0.00101 32 4YZ -0.01117 0.00507 0.00689 -0.00675 -0.00591 33 4 H 1S -0.00561 -0.01049 -0.08711 0.02550 0.03536 34 2S -0.37462 -0.90986 -0.94188 0.32932 0.58699 35 5 C 1S -0.00102 0.03366 0.05867 0.02049 -0.08422 36 2S -0.00477 -0.04654 -0.07048 -0.01564 0.12850 37 2PX 0.02939 -0.02738 0.10978 -0.07436 0.20809 38 2PY -0.00992 0.05588 -0.20201 0.08374 -0.18323 39 2PZ -0.07994 -0.20779 0.11724 -0.26111 -0.23546 40 3S -0.00774 -0.54651 -1.13947 -0.29195 1.06935 41 3PX 0.12767 -0.07562 0.53573 -0.26178 0.63706 42 3PY -0.19575 0.20691 -0.53240 0.37979 -0.97555 43 3PZ -0.39861 -0.56545 0.27545 -0.75844 -0.78150 44 4XX 0.00081 0.00098 0.00097 0.00020 0.00617 45 4YY -0.00031 0.00314 0.00906 0.00172 -0.01756 46 4ZZ 0.00368 0.00123 0.00413 0.00105 0.01486 47 4XY 0.00231 0.00254 0.01172 0.00657 0.01290 48 4XZ -0.00187 -0.00110 -0.00562 -0.00211 0.01084 49 4YZ -0.00511 -0.00196 -0.01413 0.00521 -0.02153 50 6 H 1S 0.01729 0.00421 0.09138 -0.02302 0.01223 51 2S -0.07080 -0.35925 1.37876 -0.75667 -0.25291 52 7 H 1S 0.01252 0.01664 -0.02142 0.03650 0.03988 53 2S 0.35757 0.89411 -0.02850 1.06480 0.32911 54 8 C 1S 0.01827 0.02501 0.05738 0.02577 -0.01605 55 2S -0.02339 -0.02923 -0.05551 -0.03541 0.01665 56 2PX -0.03976 0.11618 -0.02361 -0.09209 0.00155 57 2PY 0.12625 -0.29258 0.07850 0.07126 -0.05532 58 2PZ 0.35836 0.02502 -0.11419 -0.09332 -0.09914 59 3S -0.27405 -0.35333 -1.03352 -0.45426 0.25362 60 3PX -0.15939 0.38764 -0.30106 -0.42260 0.01817 61 3PY 0.40535 -1.07803 0.09109 0.28820 0.04371 62 3PZ 1.28970 0.17812 -0.29120 -0.31852 -0.18777 63 4XX 0.00110 0.00442 0.00138 0.00007 0.00065 64 4YY -0.00912 -0.00057 0.01225 0.00913 -0.00351 65 4ZZ 0.01179 0.00188 -0.00102 -0.00506 -0.00069 66 4XY 0.00758 0.00639 0.01230 0.00384 -0.00664 67 4XZ 0.00097 -0.00673 -0.00574 -0.00155 0.00457 68 4YZ -0.00395 0.01204 -0.00493 -0.01252 0.00115 69 9 H 1S 0.07670 0.01227 -0.03058 -0.05003 -0.00147 70 2S 1.62792 0.29166 -0.13298 -0.39938 -0.38790 71 10 H 1S -0.01227 -0.06906 0.06017 0.07467 -0.00716 72 2S -0.21397 -1.13442 0.86663 0.77936 -0.03249 73 11 H 1S -0.06381 0.05681 -0.01864 -0.03779 0.00953 74 2S -1.15957 1.23702 0.23626 -0.20230 0.12161 75 12 O 1S 0.00562 -0.01149 -0.00405 -0.01103 0.05798 76 2S 0.01019 0.00676 -0.00200 0.02007 -0.06063 77 2PX 0.06397 0.04351 0.12462 -0.00121 0.29983 78 2PY -0.03558 0.00713 0.00206 -0.02574 -0.19597 79 2PZ -0.00121 0.04367 -0.04929 0.08450 -0.11500 80 3S -0.15020 0.18960 0.07135 0.15103 -0.86923 81 3PX 0.16875 0.06661 0.21478 -0.01418 0.70831 82 3PY -0.08920 0.02143 0.02280 -0.00116 -0.43111 83 3PZ -0.01303 0.11517 -0.11603 0.17450 -0.25336 84 4XX 0.00486 -0.00391 -0.00509 0.00498 0.02363 85 4YY 0.00519 -0.00632 -0.00523 -0.00310 0.02004 86 4ZZ 0.00835 -0.00864 -0.00188 -0.00442 0.02713 87 4XY 0.00211 0.00093 0.00904 -0.00612 -0.00118 88 4XZ 0.00368 0.00593 -0.00367 0.00912 0.00604 89 4YZ -0.00209 0.00055 -0.00437 0.00462 -0.00745 90 13 H 1S -0.02225 -0.01685 -0.05073 -0.00185 -0.06833 91 2S -0.20213 -0.21313 -0.47404 -0.03981 -0.61094 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.25059 0.31085 0.42913 0.51132 0.52132 1 1 C 1S -0.10383 0.05099 -0.06562 0.02014 0.03985 2 2S 0.13223 -0.03410 0.02526 0.17753 -0.09199 3 2PX 0.15585 -0.18872 -0.14922 -0.42560 0.13941 4 2PY 0.11866 -0.23090 0.20163 -0.05849 0.04932 5 2PZ 0.00430 0.06713 -0.09659 -0.17704 -0.00285 6 3S 1.85425 -1.34939 3.55116 -0.41010 0.33275 7 3PX 0.44082 -1.92113 -2.67008 0.85903 1.03323 8 3PY 0.16631 -1.50735 1.48826 -0.00658 -0.29701 9 3PZ -0.01657 0.60514 -1.31899 0.29410 0.10113 10 4XX -0.02807 -0.00443 0.02258 0.01106 0.11725 11 4YY 0.01221 0.00640 -0.00122 0.01219 -0.03367 12 4ZZ 0.00376 0.00545 -0.00929 0.00789 -0.03239 13 4XY -0.01253 0.00315 0.02762 -0.03654 0.00552 14 4XZ 0.00000 -0.00136 -0.00848 0.03465 0.02878 15 4YZ -0.00978 -0.01082 0.00150 -0.02372 0.01598 16 2 H 1S 0.00444 0.02543 -0.00384 0.06209 -0.20995 17 2S -0.44975 -1.18277 0.79915 0.00794 -0.00774 18 3 C 1S 0.10217 0.02639 0.05908 0.00500 -0.04220 19 2S -0.15520 -0.02046 -0.01146 0.18548 0.10417 20 2PX 0.20968 0.17512 -0.12646 0.37991 0.35048 21 2PY 0.14164 0.20401 0.17579 -0.08905 -0.08799 22 2PZ -0.06448 -0.06002 -0.07928 0.09014 -0.04906 23 3S -1.78592 -1.02779 -3.40118 0.41295 0.25881 24 3PX 0.64222 1.57080 -2.90957 -0.48153 0.14123 25 3PY 0.52310 1.53649 1.29170 -0.11893 -0.18066 26 3PZ -0.21159 -0.64938 -1.31388 -0.03187 0.43203 27 4XX 0.02040 -0.02354 -0.02671 0.04799 -0.10496 28 4YY -0.01392 0.01565 -0.00274 -0.00081 0.03499 29 4ZZ -0.00102 0.00530 0.01376 -0.00530 0.02055 30 4XY 0.00843 -0.00403 -0.03425 -0.03388 -0.02816 31 4XZ 0.00154 -0.00595 0.01301 0.02316 -0.00497 32 4YZ 0.01125 -0.01026 -0.00024 -0.00979 -0.00001 33 4 H 1S -0.02338 0.04027 -0.02379 -0.09632 0.15027 34 2S 0.02686 -1.32259 -0.64712 0.09946 0.09643 35 5 C 1S 0.06036 -0.06805 0.00737 -0.00886 0.00969 36 2S -0.10749 0.00546 0.02285 0.01929 0.16803 37 2PX 0.25694 -0.06138 -0.20398 -0.08900 -0.42691 38 2PY 0.12071 -0.16029 -0.11542 0.20218 -0.18175 39 2PZ 0.01588 0.02538 0.13054 -0.08672 -0.21609 40 3S -0.81148 2.15469 0.10734 -0.29856 -0.87068 41 3PX 0.96898 -1.49449 0.41414 -0.12609 0.91335 42 3PY 0.53294 -0.99401 -0.84868 -0.31272 0.95496 43 3PZ -0.00935 -0.08719 0.39782 0.09053 0.39690 44 4XX 0.02925 -0.01314 0.02201 -0.05834 -0.02045 45 4YY -0.00599 -0.00498 -0.01438 0.03289 0.05245 46 4ZZ -0.01518 0.01613 0.00793 0.01910 -0.02876 47 4XY 0.01484 -0.01749 -0.00801 -0.02902 0.03989 48 4XZ 0.00056 0.00903 0.00360 -0.01245 -0.03004 49 4YZ 0.00673 -0.00660 0.02000 -0.02592 -0.02306 50 6 H 1S -0.06530 0.06574 -0.02105 0.23064 0.09287 51 2S -0.15429 0.19988 0.93033 0.01605 -0.25341 52 7 H 1S -0.03029 0.07780 0.04921 -0.01189 -0.22304 53 2S -0.17494 0.12401 -0.19139 0.04587 -0.07541 54 8 C 1S -0.05607 -0.03577 -0.00317 -0.00803 0.00065 55 2S 0.06522 -0.07563 -0.05450 0.09795 -0.13287 56 2PX 0.25079 -0.01127 -0.20471 0.22296 -0.51168 57 2PY 0.06557 0.06233 -0.23097 -0.29445 -0.05200 58 2PZ 0.01528 -0.06524 0.07669 0.15677 0.06797 59 3S 0.85876 1.64373 -0.24893 -0.46903 0.09777 60 3PX 1.31237 1.44705 0.13199 -0.26858 0.88072 61 3PY 0.46037 0.49243 -0.75794 0.50988 0.21712 62 3PZ -0.01889 -0.04145 0.48713 -0.24286 -0.22884 63 4XX -0.03778 -0.01290 -0.02744 -0.05282 -0.01996 64 4YY 0.01284 -0.00407 0.01836 0.04952 -0.01428 65 4ZZ 0.01366 0.00580 -0.00300 0.00249 0.00863 66 4XY -0.01604 -0.01783 0.00823 0.00382 -0.04301 67 4XZ -0.00198 0.00926 -0.00639 -0.00270 0.00586 68 4YZ -0.00424 0.00412 -0.01891 -0.05102 0.02288 69 9 H 1S 0.02798 0.07597 -0.03006 -0.09189 0.10194 70 2S 0.30295 0.07134 0.16779 0.04111 -0.01918 71 10 H 1S 0.08433 0.02631 0.05257 0.32984 -0.00976 72 2S 0.12806 0.09926 -0.96742 0.09270 0.20637 73 11 H 1S 0.03244 0.06297 -0.03543 -0.13552 0.16510 74 2S 0.25719 0.13467 0.17779 0.02727 0.01398 75 12 O 1S -0.00845 0.02016 -0.00226 0.00384 -0.01133 76 2S 0.01565 -0.00222 0.06861 -0.00299 -0.00541 77 2PX -0.01701 0.01213 -0.01563 -0.03930 0.05784 78 2PY -0.04825 -0.00568 -0.00905 0.08872 0.00518 79 2PZ 0.00239 -0.00595 0.03536 -0.03562 -0.07435 80 3S 0.06915 -0.36280 -0.30345 -0.04903 0.33791 81 3PX -0.09573 0.21847 0.01330 0.05819 -0.25115 82 3PY -0.08164 -0.00376 -0.06701 0.04724 0.02465 83 3PZ -0.00249 -0.06321 -0.12948 -0.00114 0.04907 84 4XX -0.01367 0.01933 0.00923 0.01052 0.01713 85 4YY 0.00784 0.00302 0.00793 -0.00753 -0.01047 86 4ZZ -0.00140 0.01959 0.02362 0.00060 -0.02364 87 4XY 0.00485 -0.00861 0.00108 0.01410 0.00440 88 4XZ 0.00429 -0.00189 0.01480 -0.00247 -0.01859 89 4YZ 0.00564 -0.00149 -0.00383 -0.01764 -0.00543 90 13 H 1S -0.04441 0.01750 -0.04056 0.07532 0.04687 91 2S -0.10744 0.19266 -0.04498 -0.01917 -0.15577 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.53934 0.54741 0.58763 0.63490 0.67110 1 1 C 1S -0.00994 -0.00647 0.02375 0.06171 0.02682 2 2S -0.00730 -0.02317 0.32458 -0.12470 0.19458 3 2PX 0.05580 0.18249 -0.18563 0.07772 0.36032 4 2PY -0.16906 -0.16232 0.00261 -0.04953 -0.36336 5 2PZ -0.43739 -0.25191 -0.00809 0.38862 -0.57905 6 3S 0.31479 -0.08304 0.18958 -0.80646 -0.88877 7 3PX -0.26713 -0.16610 0.07922 0.91550 -0.40636 8 3PY 0.15437 0.34717 0.19943 -0.27617 0.39438 9 3PZ 0.15663 0.57108 -0.10885 0.04242 0.98630 10 4XX -0.00957 -0.01225 0.07511 0.04852 0.02860 11 4YY -0.02164 -0.02615 0.04437 0.01890 0.03417 12 4ZZ 0.02382 0.02444 -0.01737 -0.02286 -0.00295 13 4XY 0.00695 0.01458 0.04926 0.00580 0.00518 14 4XZ 0.00589 0.01259 -0.00282 -0.00616 0.00480 15 4YZ -0.00776 -0.00150 -0.05551 -0.05109 -0.04403 16 2 H 1S 0.02184 -0.09803 0.21858 0.32092 0.20621 17 2S 0.05824 -0.02118 0.04429 -0.13930 -0.06129 18 3 C 1S 0.01030 -0.01152 0.05064 -0.05959 -0.02363 19 2S -0.04104 -0.02493 0.27974 0.09921 0.15407 20 2PX 0.03767 -0.00586 0.22229 0.01757 -0.06630 21 2PY -0.27231 -0.07150 0.07393 -0.13139 0.20152 22 2PZ -0.53644 -0.08661 -0.07440 0.10047 0.49127 23 3S -0.13409 -0.05590 -0.41522 0.79921 -0.05588 24 3PX -0.39340 0.28081 -0.42260 1.10864 0.60944 25 3PY 0.34399 -0.19654 -0.08918 -0.42845 -0.48012 26 3PZ 0.28479 -0.21643 -0.00128 0.22617 -0.55017 27 4XX 0.02078 -0.02503 0.08506 -0.04531 -0.00671 28 4YY 0.00363 -0.00579 0.05089 -0.03056 0.01474 29 4ZZ -0.02430 0.01218 -0.02192 0.03859 -0.00500 30 4XY -0.00965 -0.01781 0.04749 0.02060 0.00769 31 4XZ -0.01087 -0.02945 0.00077 -0.01848 -0.03061 32 4YZ 0.01383 -0.00990 -0.06939 0.02665 0.01329 33 4 H 1S -0.05053 0.05542 0.34109 -0.24646 -0.04658 34 2S -0.05971 0.04064 0.01637 0.19932 0.09599 35 5 C 1S -0.01691 0.02158 -0.01057 -0.01157 0.00033 36 2S 0.21950 -0.25338 0.17109 0.11850 0.09748 37 2PX 0.33956 -0.25436 -0.52758 -0.22003 -0.07096 38 2PY -0.39175 0.50196 -0.24874 -0.38379 -0.04335 39 2PZ -0.24027 0.30589 0.02311 0.18532 0.05008 40 3S -0.25815 0.39213 -0.16814 -0.22552 0.23846 41 3PX -0.48575 0.53282 0.73531 0.36889 -0.00001 42 3PY 0.59036 -0.90937 0.34771 1.10135 -0.13954 43 3PZ 0.45753 -0.65359 -0.07940 -0.58965 -0.30375 44 4XX 0.00112 0.01282 0.00202 0.00069 0.04590 45 4YY 0.00606 0.00505 0.00825 -0.02044 0.00598 46 4ZZ -0.01496 0.00229 0.00074 0.00893 -0.01667 47 4XY 0.03007 -0.02437 0.00328 0.00975 0.00928 48 4XZ 0.01737 -0.01671 0.00179 0.02179 -0.00111 49 4YZ -0.00367 0.00658 0.01460 0.04177 0.00467 50 6 H 1S -0.05004 0.06628 -0.06699 -0.28525 -0.05853 51 2S 0.02182 0.03380 -0.00728 -0.51898 -0.02353 52 7 H 1S -0.11140 0.03683 0.03010 0.13855 -0.07732 53 2S -0.13723 0.14222 -0.06717 0.03687 0.12559 54 8 C 1S -0.00064 0.00375 -0.02132 0.01070 0.00651 55 2S 0.01871 -0.06097 0.21237 -0.06897 -0.03529 56 2PX 0.06682 -0.08530 0.54886 -0.05858 -0.03085 57 2PY -0.11322 -0.21419 0.30563 -0.45842 -0.10758 58 2PZ -0.14755 -0.48654 -0.17362 -0.06716 0.14249 59 3S -0.10304 0.15761 -0.21499 0.24028 0.20268 60 3PX -0.21100 0.11162 -0.56294 0.01637 0.06479 61 3PY 0.06990 0.52905 -0.50187 1.33226 0.36324 62 3PZ 0.36895 0.95567 0.39547 0.03709 -0.43336 63 4XX -0.00698 -0.00296 -0.00039 0.00600 0.02723 64 4YY -0.01587 -0.04978 -0.01614 -0.00851 0.01493 65 4ZZ 0.02382 0.04866 0.02428 0.00702 -0.03795 66 4XY 0.01818 0.02093 -0.00310 0.01933 -0.02085 67 4XZ 0.00812 0.04060 0.00559 0.02934 -0.01186 68 4YZ -0.02072 -0.00453 0.01762 -0.05058 -0.00025 69 9 H 1S 0.11715 0.30415 0.08620 0.08156 -0.19151 70 2S 0.10614 0.14913 0.03159 0.04454 -0.10294 71 10 H 1S 0.00806 -0.06125 -0.16588 0.23159 0.05837 72 2S -0.12218 0.05898 -0.12232 0.49317 0.24616 73 11 H 1S -0.18211 -0.19954 -0.00630 -0.20981 0.17540 74 2S -0.08502 -0.16658 -0.03994 -0.25051 -0.05467 75 12 O 1S 0.00094 -0.00527 -0.00337 -0.00026 -0.00983 76 2S -0.07689 0.15825 0.11394 0.02081 0.24241 77 2PX 0.06301 -0.13729 -0.01696 0.05479 -0.12059 78 2PY -0.12763 0.10044 -0.04442 -0.10421 -0.10162 79 2PZ -0.09710 0.07400 0.00791 0.09693 -0.01756 80 3S 0.46876 -0.71491 -0.20614 0.10751 -0.45041 81 3PX -0.12264 0.17583 -0.02768 -0.11934 0.13806 82 3PY 0.09261 -0.12064 -0.04989 -0.02423 0.02653 83 3PZ 0.06087 -0.06327 -0.00040 0.06928 0.02422 84 4XX 0.00365 -0.01067 0.03952 0.03303 0.01764 85 4YY -0.00080 0.03133 0.02366 0.00322 0.08661 86 4ZZ -0.02830 0.06034 0.03504 -0.00273 0.09019 87 4XY -0.06080 0.05956 0.00074 -0.00946 -0.03026 88 4XZ -0.04321 0.04025 0.00134 -0.00230 -0.00940 89 4YZ 0.03356 -0.03376 -0.00936 0.00782 0.00381 90 13 H 1S -0.05465 -0.02802 -0.02609 0.03962 -0.25107 91 2S 0.19581 -0.09526 -0.09018 -0.06925 0.23805 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.67880 0.72804 0.74613 0.76937 0.78073 1 1 C 1S -0.01745 0.01424 0.02570 -0.01782 -0.01896 2 2S -0.08205 -0.27228 0.70473 -0.04634 0.33808 3 2PX -0.13031 -0.39606 0.27106 -0.48795 -0.19277 4 2PY 0.18321 -0.24181 0.25315 -0.27755 0.26683 5 2PZ -0.07984 -0.19923 0.21872 0.10252 -0.28032 6 3S 0.82047 1.76971 -1.01541 0.02403 -0.85356 7 3PX 0.49859 1.00043 -1.26967 0.54074 0.70036 8 3PY -0.22332 0.66563 -0.32793 0.62046 -0.93351 9 3PZ 0.27428 0.29497 -0.62571 -0.44111 0.89858 10 4XX 0.01518 0.02168 0.04380 -0.01506 0.01462 11 4YY -0.03277 -0.01667 0.09517 0.01783 -0.02472 12 4ZZ -0.01519 -0.01590 0.01241 -0.01611 0.01151 13 4XY -0.04216 -0.00451 -0.01932 0.08103 0.02066 14 4XZ -0.02603 -0.00378 0.04834 -0.03526 -0.03764 15 4YZ 0.03289 -0.02365 -0.08015 0.03656 0.02150 16 2 H 1S -0.17036 0.17100 0.39882 -0.09092 -0.07013 17 2S -0.10787 -0.04366 -0.07161 0.44512 -0.40763 18 3 C 1S 0.01908 -0.00455 -0.01090 0.01809 0.03543 19 2S -0.06575 -0.23151 0.41154 0.00080 0.63686 20 2PX 0.02915 0.07620 -0.03408 -0.58481 -0.53522 21 2PY 0.36909 -0.33355 -0.39055 0.00694 -0.23977 22 2PZ 0.56727 0.17993 0.17396 0.05716 -0.00691 23 3S 0.36736 0.62605 -1.18586 -0.57730 -0.77445 24 3PX -0.52911 -0.88585 -0.20266 1.20048 1.58968 25 3PY -0.57843 1.01206 1.33973 0.15109 0.28460 26 3PZ -1.11399 -0.75485 -0.65740 -0.12341 0.14785 27 4XX 0.01661 -0.00320 0.01882 0.00090 0.04998 28 4YY -0.02981 -0.06653 -0.01200 0.01446 0.08805 29 4ZZ 0.01961 -0.00510 0.01229 0.00240 0.01317 30 4XY -0.00666 -0.04100 -0.00392 -0.04949 -0.04257 31 4XZ 0.01785 0.02137 -0.00145 0.02777 0.05197 32 4YZ -0.02365 0.05453 0.02049 -0.02745 -0.10014 33 4 H 1S 0.07315 -0.26075 -0.09500 0.03479 0.45687 34 2S -0.05571 -0.49274 -0.49362 -0.15750 -0.27541 35 5 C 1S 0.00586 -0.01740 0.03101 -0.03969 0.01467 36 2S 0.18101 0.03124 0.04741 0.05778 -0.08247 37 2PX 0.30069 -0.11233 0.19627 -0.28611 0.18677 38 2PY -0.26449 -0.08709 0.17578 0.07641 -0.08429 39 2PZ -0.09293 0.19542 -0.33495 -0.31171 0.20745 40 3S -0.82455 -0.82026 0.54757 -0.17752 0.01704 41 3PX -0.47513 0.69274 -0.81387 0.91258 -0.36638 42 3PY 0.99023 0.55096 -0.93332 -0.11682 0.53424 43 3PZ 0.24274 -0.60605 0.79466 0.99980 -0.75529 44 4XX -0.03974 -0.06876 0.08270 0.03134 -0.00852 45 4YY 0.03977 -0.01726 -0.00687 -0.02815 -0.01574 46 4ZZ -0.01088 0.03450 -0.00406 -0.04206 0.01718 47 4XY 0.03247 -0.02248 -0.00886 -0.07358 0.03010 48 4XZ -0.00938 0.02721 0.00047 0.00030 0.01570 49 4YZ -0.00680 0.02802 -0.01112 -0.01597 0.03597 50 6 H 1S 0.09000 -0.18137 0.12072 -0.21872 -0.07219 51 2S -0.24964 -0.27354 0.64799 0.36980 -0.37581 52 7 H 1S -0.09894 0.07529 0.15647 -0.40229 0.18274 53 2S 0.03362 -0.01677 -0.11038 -0.47478 0.19731 54 8 C 1S -0.00538 0.00121 0.02183 0.01923 0.04840 55 2S 0.04170 0.03140 -0.05679 -0.01028 -0.05442 56 2PX 0.02826 -0.35233 -0.31177 -0.05310 -0.16997 57 2PY -0.08712 0.48260 0.15089 -0.04042 -0.20476 58 2PZ -0.48476 -0.25535 -0.16612 -0.07932 0.09864 59 3S -0.40234 -0.44777 0.21904 0.49755 0.50838 60 3PX -0.22378 0.76309 0.86992 0.62196 1.00683 61 3PY 0.07326 -1.55303 -0.56307 0.40915 0.68998 62 3PZ 1.37057 0.75081 0.61918 0.18399 -0.32405 63 4XX -0.03644 -0.05334 0.01019 0.01748 0.06838 64 4YY -0.03475 0.03401 -0.01449 0.01284 -0.00193 65 4ZZ 0.06185 0.02136 0.02373 0.00422 -0.01981 66 4XY 0.01959 0.04143 0.05539 0.05139 0.00968 67 4XZ 0.01650 -0.07328 -0.00546 -0.00471 -0.01038 68 4YZ -0.00290 0.03997 0.02081 -0.02671 0.00589 69 9 H 1S 0.16563 -0.09221 0.19132 0.13343 0.21637 70 2S 0.38230 0.50637 0.30805 0.22997 0.13296 71 10 H 1S -0.08787 -0.00940 -0.00128 0.20322 0.15584 72 2S -0.24516 -0.79699 -0.38261 0.02056 0.45862 73 11 H 1S -0.11832 0.10756 -0.02381 0.01231 0.34640 74 2S -0.21511 0.52111 0.36291 0.13646 0.07411 75 12 O 1S -0.00274 0.00579 -0.00446 -0.00359 0.00382 76 2S -0.06948 -0.07432 0.17953 -0.06634 -0.07785 77 2PX 0.05149 0.04662 -0.12913 0.11997 -0.00628 78 2PY -0.03777 -0.10354 0.09197 0.14883 -0.09049 79 2PZ -0.04687 0.08188 -0.08079 -0.22427 0.15095 80 3S 0.62287 0.08488 -0.29644 0.04662 0.21050 81 3PX -0.29313 -0.08315 0.23828 0.03239 -0.08560 82 3PY 0.12187 0.00583 0.03000 -0.13490 0.05043 83 3PZ 0.13473 0.01690 -0.03430 -0.00307 0.00760 84 4XX 0.03464 0.01371 0.01120 -0.08541 0.01671 85 4YY -0.01717 -0.02610 0.06519 -0.00663 -0.02044 86 4ZZ -0.04775 -0.02943 0.06524 0.01219 -0.04804 87 4XY -0.03061 0.01903 -0.04298 -0.01161 0.01979 88 4XZ -0.04418 0.00402 0.00290 -0.00155 -0.00346 89 4YZ 0.02993 -0.00963 0.00914 0.00078 -0.00287 90 13 H 1S 0.15263 0.15122 -0.23849 -0.33178 0.23255 91 2S 0.09995 -0.22525 0.33123 0.06495 -0.12619 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.81799 0.84945 0.87455 0.88371 0.89711 1 1 C 1S -0.01921 0.00081 0.00361 -0.02255 -0.00869 2 2S 0.04466 -0.04564 -0.07221 0.49445 -0.29911 3 2PX -0.01146 -0.05875 -0.07768 -0.07712 0.13201 4 2PY -0.17567 -0.05806 0.05886 -0.69447 0.09567 5 2PZ 0.02940 -0.05318 -0.10161 0.35917 -0.16085 6 3S 0.12236 0.11404 -0.01285 0.08767 0.45371 7 3PX 0.10760 0.67647 0.48407 0.01911 -0.77857 8 3PY 0.96541 0.25406 -0.03941 2.18856 -0.68230 9 3PZ -0.45455 0.01141 0.31175 -1.19049 0.47161 10 4XX -0.01983 -0.01705 -0.03341 0.09367 -0.01167 11 4YY 0.01003 0.00126 -0.00173 -0.02831 -0.04487 12 4ZZ 0.01238 0.00269 0.01240 0.03932 0.00192 13 4XY 0.00049 -0.02097 0.03015 -0.04007 -0.00692 14 4XZ -0.05708 -0.02355 0.02390 0.03495 -0.02809 15 4YZ -0.02283 -0.00258 -0.00806 0.04218 0.01433 16 2 H 1S 0.02508 -0.07818 0.04429 -0.38311 -0.04294 17 2S 0.48072 0.04948 -0.20817 1.94793 -0.48640 18 3 C 1S -0.00693 -0.01223 -0.00488 0.00356 0.01166 19 2S 0.09128 0.22970 0.18531 -0.06122 -0.64116 20 2PX -0.14723 0.21529 -0.00052 0.17401 -0.05508 21 2PY 0.25062 0.29208 0.25891 -0.14820 -0.44441 22 2PZ -0.11984 -0.10411 -0.02610 0.14218 0.35816 23 3S -0.69434 0.04170 -0.04217 -0.39271 1.06493 24 3PX 0.02611 -0.60214 0.04057 -1.58098 0.53514 25 3PY -0.67402 -0.98289 -0.67669 0.11392 1.30859 26 3PZ 0.23670 0.36371 0.25602 -0.39150 -0.90746 27 4XX 0.00593 0.00963 0.05367 -0.07697 -0.06593 28 4YY -0.01180 0.01619 -0.02769 0.03446 0.00007 29 4ZZ 0.02356 0.02194 0.01280 0.00640 -0.02471 30 4XY 0.00134 -0.00415 -0.05591 0.00869 0.02007 31 4XZ 0.01724 0.02578 -0.06030 -0.03416 -0.03568 32 4YZ 0.02463 0.00721 -0.01403 -0.03050 -0.04614 33 4 H 1S -0.16566 -0.07140 -0.09771 0.10686 0.38253 34 2S 0.62303 0.64183 0.55719 -0.42110 -1.55986 35 5 C 1S 0.00651 0.00231 -0.01431 0.00923 0.01399 36 2S -0.08930 0.14521 0.30124 0.01300 -0.75283 37 2PX -0.17421 -0.00389 0.03215 0.14046 -0.18625 38 2PY 0.12944 0.24272 0.15946 -0.02557 -0.21911 39 2PZ -0.53644 -0.47070 0.01714 0.04598 -0.39934 40 3S -0.22263 -0.73109 -0.87906 -0.77192 2.24678 41 3PX 0.74843 0.07428 -0.04356 0.16668 0.27805 42 3PY -0.43385 -0.13249 -0.12976 -0.10773 0.13606 43 3PZ 1.16033 0.78217 -0.12541 0.13566 0.66727 44 4XX -0.05932 0.00922 0.01524 -0.04363 -0.04343 45 4YY -0.03262 -0.06129 -0.01910 0.00912 -0.05127 46 4ZZ 0.04886 0.08412 0.02105 0.01932 0.02949 47 4XY 0.04607 0.00394 0.00990 0.00660 -0.00497 48 4XZ 0.08839 -0.02251 -0.02448 -0.00934 0.03808 49 4YZ 0.03851 0.13141 0.01360 0.00390 0.03109 50 6 H 1S -0.05948 -0.60574 -0.24941 0.01985 0.09695 51 2S 0.73175 1.11565 0.40015 0.14103 -0.20447 52 7 H 1S 0.44078 0.43417 -0.10629 0.04230 0.51305 53 2S -1.13531 -0.85140 0.28397 0.00136 -1.39791 54 8 C 1S 0.00365 0.00132 0.00474 -0.00443 -0.01215 55 2S 0.02032 -0.00649 -0.01193 0.25870 -0.11061 56 2PX -0.02806 -0.01677 -0.16370 0.04900 0.10588 57 2PY -0.07856 -0.08857 0.40505 -0.26638 0.09297 58 2PZ -0.08548 -0.12439 0.59973 0.29703 0.24259 59 3S -0.13797 -0.54650 -0.16400 -1.20220 0.79097 60 3PX 0.00134 -0.26150 0.17049 -0.22880 -0.02806 61 3PY 0.23484 0.11406 -0.54931 -0.06934 -0.06497 62 3PZ 0.11718 0.20211 -0.96122 -0.19325 -0.32827 63 4XX 0.00924 -0.02017 -0.05510 0.00132 0.00533 64 4YY 0.00134 -0.00228 -0.03468 -0.05758 -0.03612 65 4ZZ -0.00072 0.00968 0.08778 0.08691 0.01046 66 4XY 0.00055 -0.03248 0.09041 0.00906 0.00716 67 4XZ -0.02399 -0.02617 0.13089 0.00106 0.06798 68 4YZ 0.00071 0.01844 -0.02598 0.11160 -0.03595 69 9 H 1S -0.04983 -0.05531 0.62436 0.31750 0.13752 70 2S 0.18266 0.17772 -1.21907 -0.39982 -0.56057 71 10 H 1S -0.00773 -0.05895 0.06568 -0.52831 0.03772 72 2S 0.09446 0.11249 -0.05799 0.77650 -0.05610 73 11 H 1S 0.08560 0.15354 -0.61958 0.10883 -0.29674 74 2S -0.15028 -0.30253 1.32001 0.01296 0.28552 75 12 O 1S 0.01467 -0.00969 0.00343 -0.00369 0.00026 76 2S 0.07455 -0.13196 0.02080 0.03324 0.01707 77 2PX -0.23391 0.20007 -0.03460 0.00533 0.00394 78 2PY -0.33280 0.18614 -0.20529 -0.07368 0.13758 79 2PZ -0.27901 0.41261 0.07319 0.06212 0.07185 80 3S -0.20065 0.36835 0.01831 0.01582 -0.24009 81 3PX -0.12045 -0.09551 0.02493 -0.06841 0.05378 82 3PY 0.29152 -0.09904 0.24232 0.09568 -0.24334 83 3PZ 0.12649 -0.41814 -0.04365 -0.05292 -0.19078 84 4XX 0.14836 -0.08033 0.02326 0.00795 -0.00727 85 4YY 0.02364 -0.01090 0.02912 0.00485 -0.00156 86 4ZZ -0.02086 -0.08311 -0.00011 0.00557 -0.00520 87 4XY 0.04517 -0.06040 -0.00153 -0.01989 0.00227 88 4XZ 0.02709 0.00747 -0.00042 0.00779 0.00577 89 4YZ -0.00346 -0.03983 -0.00241 0.00858 -0.03324 90 13 H 1S 0.66172 -0.32370 0.06494 0.00233 -0.07311 91 2S -0.54071 0.31883 -0.07526 0.04520 0.03297 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.92584 0.92802 0.95782 0.99228 1.03523 1 1 C 1S 0.01429 -0.00284 -0.00759 0.00875 -0.00143 2 2S -0.47171 -0.10903 -0.03231 0.15995 -0.01541 3 2PX -0.04349 -0.25410 0.09822 0.18785 -0.03641 4 2PY 0.35769 0.14286 -0.17138 -0.16709 0.01097 5 2PZ -0.13809 -0.21215 0.10442 -0.02210 0.05994 6 3S 1.33872 0.13041 0.60693 0.16103 -0.22428 7 3PX -0.63433 1.06317 -0.34692 -0.67190 -0.55789 8 3PY -0.90969 -0.21459 0.83739 0.52092 0.10647 9 3PZ 0.21159 0.53031 -0.51093 -0.11450 -0.58008 10 4XX -0.04673 -0.07694 0.02976 0.04096 -0.05869 11 4YY 0.04032 0.04755 -0.03102 0.02076 0.04384 12 4ZZ -0.03731 0.00885 0.01207 -0.01753 -0.00053 13 4XY 0.02232 -0.00638 -0.02462 0.01434 0.04339 14 4XZ 0.01213 -0.03053 0.00967 -0.00366 0.08738 15 4YZ -0.04382 -0.05399 0.02790 -0.02939 0.01937 16 2 H 1S 0.38308 0.31905 -0.14113 0.05339 0.09765 17 2S -1.23718 -0.72390 0.76364 0.25950 0.13361 18 3 C 1S -0.00214 -0.01110 -0.02109 -0.00134 -0.00002 19 2S -0.38044 0.14993 0.01074 0.08499 -0.01492 20 2PX 0.07256 -0.17606 0.10169 0.07040 -0.12027 21 2PY -0.28293 0.33575 0.04145 -0.02203 0.01377 22 2PZ 0.15957 -0.19670 -0.00628 0.08545 0.00540 23 3S 0.51606 0.10944 -0.47442 -0.62178 -0.53552 24 3PX -0.24989 0.44967 -0.96239 -0.35909 0.14449 25 3PY 1.17819 -0.88988 -0.09871 0.16374 0.21988 26 3PZ -0.65118 0.49276 -0.12057 -0.32330 -0.02342 27 4XX -0.05678 0.06791 -0.04693 -0.01640 0.01622 28 4YY 0.00728 -0.06730 -0.01687 0.00746 0.01772 29 4ZZ -0.02105 0.02295 0.03325 0.00883 -0.04111 30 4XY 0.01837 -0.02337 -0.02387 0.01836 -0.01250 31 4XZ -0.01401 0.01366 -0.00655 -0.01868 -0.01304 32 4YZ 0.00092 0.05881 0.04107 -0.01432 0.04405 33 4 H 1S 0.08620 -0.47746 -0.16396 0.03257 -0.09324 34 2S -1.11122 1.19878 0.29598 -0.15580 0.09938 35 5 C 1S -0.03448 0.01301 0.01260 -0.00731 -0.01914 36 2S 0.30315 -0.45394 -0.01497 0.08113 -0.42747 37 2PX 0.01904 -0.12331 0.02375 0.03308 -0.10347 38 2PY 0.33041 -0.34442 -0.06658 -0.03134 -0.07323 39 2PZ -0.07031 0.03718 0.02502 0.00543 -0.24043 40 3S -0.48916 0.85659 -0.14641 0.32443 1.47263 41 3PX -0.31807 0.57235 0.12813 0.26900 0.26925 42 3PY -0.60089 0.74941 0.00640 -0.13615 -0.54318 43 3PZ 0.33395 -0.36732 0.03052 -0.13514 1.15356 44 4XX 0.05565 -0.05090 -0.01998 0.07214 0.00927 45 4YY -0.04642 0.01993 0.01464 0.04678 0.02073 46 4ZZ -0.01876 0.00363 0.01141 -0.05671 -0.06870 47 4XY -0.00925 -0.06185 0.00429 -0.02854 -0.08020 48 4XZ 0.00124 0.03131 0.00295 -0.04037 -0.05080 49 4YZ 0.01233 -0.02823 -0.00723 0.08550 -0.12539 50 6 H 1S -0.41430 0.42529 0.14378 -0.20910 0.27641 51 2S 1.00464 -1.15409 -0.13200 0.21664 -0.04502 52 7 H 1S -0.31270 0.18781 0.07877 -0.20258 -0.27767 53 2S 0.28779 -0.40130 -0.05829 0.23196 -0.50106 54 8 C 1S -0.00107 0.00892 0.04946 -0.00119 0.00437 55 2S -0.40862 -0.02009 -1.11358 -0.08052 0.03483 56 2PX 0.27955 -0.01978 0.41455 0.01520 0.03851 57 2PY -0.35170 -0.22025 0.25027 0.06378 -0.04855 58 2PZ 0.13862 0.24173 -0.05169 0.03221 -0.09959 59 3S 0.96613 -0.15212 1.94840 0.19010 0.11431 60 3PX -0.37055 0.04001 -0.81082 -0.03103 0.05334 61 3PY 0.33036 0.33685 -0.64502 -0.15957 0.11243 62 3PZ -0.07360 -0.36670 0.19766 -0.00741 0.20777 63 4XX -0.00372 0.00220 -0.13300 -0.00480 0.01544 64 4YY -0.08075 -0.06684 -0.00926 -0.00857 0.01326 65 4ZZ 0.01953 0.06703 0.00823 0.00075 -0.01335 66 4XY -0.03912 0.03267 -0.04833 -0.00017 0.00673 67 4XZ -0.01128 -0.01899 0.00378 0.01231 -0.00741 68 4YZ 0.10921 0.10858 -0.00144 -0.01680 0.00929 69 9 H 1S 0.23605 0.33378 0.56499 0.02713 -0.02085 70 2S -0.57470 -0.48565 -0.96339 -0.12956 0.19936 71 10 H 1S -0.43527 -0.47208 0.59512 0.05346 0.00552 72 2S 0.62146 0.87785 -1.29621 -0.19319 -0.01674 73 11 H 1S 0.35867 0.17921 0.54003 -0.04627 0.07186 74 2S -0.88216 -0.12934 -0.90254 0.07565 -0.16852 75 12 O 1S 0.00285 0.00353 -0.00150 -0.00050 -0.00026 76 2S -0.09771 -0.03838 0.07614 -0.82423 -0.27289 77 2PX -0.00590 0.00765 0.01590 -0.44846 -0.24417 78 2PY -0.17944 0.30530 0.01191 0.43087 -0.37524 79 2PZ -0.11565 -0.04003 0.01383 0.00795 0.62710 80 3S 0.21349 -0.10706 -0.12815 1.47117 0.38194 81 3PX 0.00230 0.12154 -0.05714 0.58318 0.48173 82 3PY 0.27641 -0.45546 -0.01863 -0.72754 0.44645 83 3PZ 0.08910 0.02301 -0.01303 -0.09845 -1.07234 84 4XX -0.01478 -0.02043 0.02043 -0.19937 -0.11833 85 4YY -0.00825 -0.03570 0.01287 -0.24400 -0.11325 86 4ZZ -0.02114 0.00494 0.02131 -0.29197 0.00600 87 4XY 0.01615 0.00628 -0.01060 0.03427 0.05969 88 4XZ 0.01223 -0.01301 0.00079 0.03613 -0.05949 89 4YZ 0.00429 -0.00691 0.00682 0.02878 0.03291 90 13 H 1S 0.09730 -0.10789 -0.02898 0.53057 0.06034 91 2S -0.15005 -0.00115 0.08914 -1.10480 -0.53863 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.11623 1.16540 1.22222 1.26646 1.35439 1 1 C 1S 0.00668 -0.03830 -0.01838 0.03631 -0.03603 2 2S 0.76726 -0.79046 -0.52322 0.85063 -0.63992 3 2PX -0.30695 0.22805 0.04019 0.19714 -0.06690 4 2PY 0.19492 -0.07289 0.17791 0.19586 -0.10105 5 2PZ -0.07940 -0.00753 0.04725 -0.15057 0.10035 6 3S -3.86572 4.23376 1.66722 -2.98510 3.15904 7 3PX 3.05879 -1.13402 -0.94127 -2.14993 -0.64801 8 3PY -1.19873 1.18141 -1.47224 -3.05540 0.30929 9 3PZ 1.16247 -0.66443 0.41374 1.47617 -0.25769 10 4XX -0.00287 0.00729 -0.04780 0.18382 -0.02706 11 4YY 0.00561 -0.06479 -0.10576 -0.03405 -0.12657 12 4ZZ 0.05226 0.00267 0.06783 -0.09515 0.09163 13 4XY 0.11850 -0.03387 0.02084 -0.01932 0.01343 14 4XZ -0.03224 -0.07033 0.16248 -0.06584 0.08801 15 4YZ 0.03068 0.03844 0.11136 -0.00924 -0.07017 16 2 H 1S -0.11514 0.00858 -0.47405 -0.54755 -0.24899 17 2S -0.10484 0.04382 -0.76298 -0.93233 -0.13235 18 3 C 1S -0.03455 0.00225 0.00236 0.00491 0.05720 19 2S -1.27120 0.23057 0.38945 0.08550 0.97444 20 2PX -0.23787 -0.10039 0.05368 -0.21118 -0.05510 21 2PY 0.08863 -0.20549 -0.14016 -0.17073 -0.14056 22 2PZ -0.14166 0.10131 0.07775 0.07215 0.06977 23 3S 5.61254 -2.01678 -0.59638 0.01026 -4.94368 24 3PX 2.28176 -1.14510 -0.20089 2.90344 0.97880 25 3PY -1.18482 1.01110 1.36827 2.56849 1.64661 26 3PZ 1.24476 -0.86835 -0.63581 -1.08833 -0.72905 27 4XX -0.03837 -0.00649 0.10080 0.08803 0.09710 28 4YY -0.06686 -0.04156 0.01046 -0.11734 0.03874 29 4ZZ -0.01654 0.05865 -0.07298 0.00075 -0.08705 30 4XY -0.11685 0.08744 -0.03602 0.01967 -0.04255 31 4XZ 0.01960 -0.03822 -0.07765 0.10016 -0.12590 32 4YZ 0.03899 0.05820 0.07065 0.02437 -0.09376 33 4 H 1S -0.02258 -0.07812 -0.32836 -0.66601 0.00842 34 2S -0.06619 -0.34632 -0.36823 -1.06593 -0.23595 35 5 C 1S 0.05430 0.06116 -0.01262 -0.03220 0.01335 36 2S 0.90948 1.14287 -0.15628 -0.16524 0.24365 37 2PX -0.08085 -0.10060 -0.11705 -0.21524 -0.03543 38 2PY -0.05968 0.13228 -0.11287 0.06071 -0.03358 39 2PZ 0.05798 -0.09414 0.02502 -0.03648 -0.06609 40 3S -2.09087 -2.93660 1.23989 2.81872 -0.23759 41 3PX 0.42702 1.17128 -0.35881 -1.28217 1.00861 42 3PY 0.36640 -0.65370 0.18474 -0.07476 -0.26985 43 3PZ -0.81620 0.60379 -0.58997 0.00693 -0.01084 44 4XX 0.08913 0.02408 -0.03910 0.01632 0.01168 45 4YY 0.06671 0.15056 -0.09448 0.09444 0.04412 46 4ZZ 0.03850 -0.01220 0.14099 -0.13459 -0.00763 47 4XY -0.01407 -0.01760 0.01774 0.17753 -0.07327 48 4XZ -0.04211 0.06412 -0.18116 0.00465 0.01768 49 4YZ 0.03499 0.01679 0.01839 -0.02292 0.01271 50 6 H 1S 0.04086 0.29674 -0.18232 -0.19420 0.02263 51 2S 0.00917 0.95328 -0.28672 -0.30335 0.07093 52 7 H 1S 0.20762 0.06515 0.10677 -0.08522 -0.00726 53 2S 0.60177 0.16397 0.04388 0.01301 -0.10540 54 8 C 1S -0.01213 0.05409 0.04062 -0.04073 -0.10680 55 2S -0.15795 0.93538 0.74557 -0.34962 -1.47076 56 2PX -0.01165 0.11555 0.16855 0.23573 -0.03081 57 2PY -0.07673 0.03182 -0.01436 -0.01394 -0.04326 58 2PZ 0.02208 0.05258 -0.02628 0.08442 -0.00537 59 3S 0.19727 -2.19136 -1.32517 3.25631 5.44548 60 3PX -0.32390 0.10268 0.13104 0.81939 1.30166 61 3PY 0.52066 -0.30567 -0.26966 0.18234 0.21625 62 3PZ -0.39771 0.10673 0.20188 0.02456 0.00768 63 4XX -0.07436 0.07139 0.02914 -0.00004 -0.02953 64 4YY 0.02715 0.02786 0.09935 -0.03549 0.03946 65 4ZZ 0.00625 0.05923 -0.01534 -0.00849 -0.17777 66 4XY -0.02860 0.03787 0.06237 0.11207 0.12065 67 4XZ -0.00042 -0.02327 -0.00998 -0.08265 0.02522 68 4YZ 0.04059 0.00172 0.04712 -0.04984 0.06117 69 9 H 1S -0.07524 0.25281 0.14998 -0.05981 -0.40465 70 2S -0.20066 0.33529 0.38940 -0.21509 -0.40072 71 10 H 1S -0.00524 0.13070 0.04834 -0.23714 -0.42986 72 2S 0.38974 0.29648 0.12516 -0.31513 -0.62535 73 11 H 1S -0.00675 0.21334 0.24689 -0.11956 -0.31583 74 2S -0.26795 0.48107 0.21709 -0.12183 -0.40818 75 12 O 1S 0.01898 0.01835 -0.00474 -0.01331 0.03768 76 2S 0.41276 0.34393 0.00220 -0.18525 0.58757 77 2PX -0.31941 0.16674 -0.43795 0.24244 -0.12413 78 2PY 0.09345 0.21185 -0.08127 -0.02069 0.13535 79 2PZ 0.13729 0.21442 -0.15645 0.05946 0.09333 80 3S -0.71303 -0.72471 0.06890 0.34502 -1.55352 81 3PX 0.54975 -0.58514 1.00992 -0.55860 0.25642 82 3PY -0.20529 -0.33707 0.06390 0.08955 -0.47846 83 3PZ -0.13247 -0.45056 0.32254 -0.02030 -0.33292 84 4XX 0.16936 0.18527 -0.00100 -0.10192 0.26092 85 4YY 0.15260 0.03806 0.07345 -0.04464 0.14650 86 4ZZ 0.05277 0.06452 -0.06304 -0.04016 0.10254 87 4XY -0.05045 0.02220 -0.12049 0.09362 -0.01211 88 4XZ -0.09104 -0.05883 0.03713 -0.01766 -0.05515 89 4YZ 0.00300 0.11641 -0.10485 -0.04980 0.11638 90 13 H 1S -0.00046 0.25068 -0.24865 0.11203 0.11122 91 2S -0.07790 0.24015 -0.36986 0.21392 -0.01177 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.41464 1.45570 1.58152 1.64018 1.65529 1 1 C 1S -0.02145 0.00817 0.01656 0.00360 0.01616 2 2S -0.39626 0.11315 0.28699 -0.04409 0.05683 3 2PX -0.06665 -0.00719 0.01433 -0.06095 -0.08516 4 2PY -0.02361 0.09355 0.03099 0.07999 -0.00739 5 2PZ -0.00513 0.06165 0.02488 0.04731 -0.06463 6 3S 1.34892 -0.94047 -1.50239 -0.29635 -1.22048 7 3PX 0.35746 -0.17126 -1.36337 0.85368 -0.52990 8 3PY -0.01359 -0.38789 0.02620 -1.03793 -0.92363 9 3PZ -0.12505 0.08020 -0.16562 0.74015 0.36660 10 4XX 0.03862 0.05919 -0.03531 -0.01156 0.06202 11 4YY 0.13227 -0.23474 -0.05630 -0.20623 0.18834 12 4ZZ -0.20234 0.17813 0.08572 0.19638 -0.29379 13 4XY -0.22082 -0.10986 0.06003 0.18283 0.01600 14 4XZ -0.21189 -0.24046 0.16853 -0.02334 -0.07932 15 4YZ 0.10568 -0.20163 -0.09380 -0.24073 -0.03734 16 2 H 1S -0.12904 -0.01542 0.14283 -0.31687 -0.17454 17 2S -0.12085 -0.07728 0.13783 -0.48015 -0.35319 18 3 C 1S 0.01450 -0.01225 -0.00825 -0.01594 -0.01923 19 2S 0.28169 -0.14874 -0.21802 0.04195 -0.07946 20 2PX 0.03903 0.06770 -0.04061 0.15941 0.14236 21 2PY -0.07079 0.00806 0.06915 0.04363 -0.00960 22 2PZ -0.06016 -0.06529 0.01279 0.09177 -0.08565 23 3S -1.05301 1.05127 0.29585 1.48368 1.18749 24 3PX 0.00352 -0.39831 -0.43832 0.06548 -0.33079 25 3PY 0.22512 -0.25044 0.11328 -0.11928 0.25863 26 3PZ 0.03703 0.14644 -0.10557 0.08704 -0.04520 27 4XX -0.09966 0.05970 0.01281 -0.05466 -0.06211 28 4YY -0.02158 -0.22386 0.26484 0.35380 -0.19248 29 4ZZ 0.13785 0.15725 -0.29582 -0.29109 0.24494 30 4XY 0.22779 -0.09128 0.00623 -0.08633 0.08054 31 4XZ 0.36396 -0.21068 0.09121 0.03409 0.06657 32 4YZ -0.00106 -0.16572 0.15184 0.12855 -0.28499 33 4 H 1S 0.05962 -0.02516 -0.08123 -0.15610 -0.26798 34 2S 0.05169 0.03642 -0.08391 -0.01529 -0.13767 35 5 C 1S 0.01049 -0.03656 -0.08752 0.01092 -0.06337 36 2S 0.10430 -0.50770 -1.08074 0.03511 -0.94498 37 2PX -0.04304 0.04615 0.14045 0.05343 0.14958 38 2PY 0.03433 0.06919 0.03821 -0.04416 -0.05805 39 2PZ 0.05970 0.00141 -0.04849 0.03069 -0.04158 40 3S -0.55068 1.67903 4.46583 -0.37470 3.63706 41 3PX 0.27108 -0.40989 0.06121 -0.54194 -0.42170 42 3PY 0.01595 -0.06693 -1.04480 0.69517 -0.49183 43 3PZ -0.23575 0.01612 0.00231 -0.61749 -0.34435 44 4XX -0.05748 -0.11536 -0.19019 0.30419 0.28928 45 4YY 0.16648 0.31310 0.18451 -0.12203 -0.25131 46 4ZZ -0.08767 -0.22351 -0.02322 -0.18083 -0.06399 47 4XY -0.04897 0.03814 0.08625 -0.14837 -0.14707 48 4XZ 0.12271 0.26812 -0.12182 0.42610 -0.03778 49 4YZ 0.09534 0.17863 0.14722 -0.07857 -0.08840 50 6 H 1S -0.02578 -0.23667 -0.32469 -0.12049 -0.23827 51 2S 0.00133 -0.13123 -0.17006 -0.30163 -0.35088 52 7 H 1S 0.00539 -0.19908 -0.45722 0.19602 -0.17092 53 2S 0.15164 -0.15940 -0.41119 0.21347 -0.24023 54 8 C 1S -0.02048 0.02787 0.02496 0.01117 0.02533 55 2S -0.28609 0.36959 0.27028 0.25779 0.41435 56 2PX -0.03892 0.01862 0.00362 0.02709 0.04883 57 2PY 0.03952 -0.00669 0.03419 0.04241 0.03856 58 2PZ 0.08273 -0.03744 0.03264 0.02120 -0.01277 59 3S 0.93588 -1.35999 -0.94059 -0.78639 -1.23624 60 3PX 0.25495 -0.31901 -0.25288 -0.19256 -0.27008 61 3PY 0.03655 -0.20188 -0.18276 -0.08131 -0.33408 62 3PZ -0.00983 -0.09965 0.08636 0.05242 0.00778 63 4XX 0.04729 -0.03679 0.11290 0.06032 0.05448 64 4YY -0.26370 0.21486 -0.16315 -0.15515 0.04065 65 4ZZ 0.18793 -0.14331 0.06898 0.10248 -0.08125 66 4XY -0.03937 0.03331 -0.11370 -0.12744 -0.05671 67 4XZ -0.20905 0.19809 -0.12224 -0.14246 0.17479 68 4YZ -0.18832 0.15261 -0.16716 -0.12611 -0.00304 69 9 H 1S 0.01601 0.01980 0.15069 0.09845 0.06264 70 2S -0.13526 0.07543 0.07477 0.07326 0.08638 71 10 H 1S -0.08451 0.09963 0.08046 0.03228 0.06411 72 2S -0.08609 0.09431 -0.04936 0.10057 0.01140 73 11 H 1S -0.15768 0.17388 0.03687 -0.01654 0.14894 74 2S 0.00371 0.13151 0.07847 0.06983 0.15693 75 12 O 1S -0.01048 -0.00173 0.07103 -0.01319 0.05365 76 2S 0.03749 0.04142 0.88029 -0.08711 0.80424 77 2PX -0.32735 -0.11941 0.04912 -0.08098 -0.09195 78 2PY -0.08182 -0.02329 0.18839 -0.00967 0.08117 79 2PZ -0.00462 0.00050 0.10008 -0.07349 0.05321 80 3S 0.11496 -0.14683 -2.98857 0.50400 -2.41426 81 3PX 0.82118 0.47266 0.29604 0.07340 0.39810 82 3PY 0.20753 0.10299 -0.85595 0.14657 -0.62753 83 3PZ 0.00904 -0.05839 -0.53003 0.25027 -0.34931 84 4XX 0.06787 0.11929 0.56325 -0.22644 0.14053 85 4YY -0.13931 -0.25801 0.04453 0.00803 0.43993 86 4ZZ 0.06467 0.16795 0.12173 0.14575 0.01500 87 4XY -0.09913 -0.03250 -0.12455 0.20847 0.10108 88 4XZ -0.13455 -0.16020 0.01857 -0.13116 0.00842 89 4YZ -0.03503 -0.05529 -0.01964 0.21062 0.32153 90 13 H 1S -0.27449 -0.19402 0.22142 -0.06945 0.21263 91 2S -0.32409 -0.11420 0.12369 0.03189 0.12784 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.76580 1.78849 1.83928 1.87368 1.94656 1 1 C 1S -0.01464 0.01422 -0.00954 -0.01211 0.01962 2 2S -0.01240 -0.29135 -0.28942 -0.36980 0.52481 3 2PX -0.01257 0.13940 -0.18817 -0.10419 0.17694 4 2PY -0.08524 -0.06905 -0.03330 0.02057 0.14981 5 2PZ 0.03189 0.08232 0.04501 -0.03942 -0.07596 6 3S 1.29032 -0.72502 1.54310 1.84525 -0.96907 7 3PX -0.43871 -0.18634 -0.32702 -0.09467 -1.18836 8 3PY 0.70776 0.47095 0.79333 0.70479 -0.79212 9 3PZ -0.31899 -0.35015 -1.05544 -0.15811 0.20744 10 4XX -0.12736 0.16757 0.19160 0.27820 -0.19568 11 4YY 0.22102 -0.18322 -0.51586 -0.00793 -0.16688 12 4ZZ -0.06679 -0.01460 0.33287 -0.28371 0.37963 13 4XY 0.01154 0.06784 -0.02132 0.20259 -0.26466 14 4XZ 0.06459 -0.03935 -0.23763 0.03755 0.06282 15 4YZ -0.03744 0.02577 -0.22791 0.33778 0.25147 16 2 H 1S -0.09134 0.32136 0.25035 0.28904 0.12430 17 2S 0.28759 0.15840 0.31021 0.01859 -0.22784 18 3 C 1S 0.00252 -0.00036 0.00871 0.00811 0.01802 19 2S -0.02644 0.13885 0.05737 0.45807 0.46447 20 2PX 0.07426 0.00115 -0.07467 -0.11558 -0.17817 21 2PY -0.00880 0.04833 0.02699 -0.02360 -0.15192 22 2PZ 0.02147 -0.03552 -0.02317 -0.00673 0.06254 23 3S -0.62330 -0.38480 -1.33178 -1.62477 -1.12436 24 3PX -1.13091 0.11430 -0.74149 -0.07026 0.72785 25 3PY 0.30095 -0.97182 0.69275 0.81867 1.06660 26 3PZ -0.45815 0.65383 -0.18006 -0.72472 -0.35610 27 4XX 0.08124 -0.04708 -0.07663 -0.36454 -0.19675 28 4YY 0.07399 -0.05717 -0.03605 0.40369 -0.15142 29 4ZZ -0.16749 0.12065 0.10303 -0.01415 0.36371 30 4XY 0.17002 -0.23876 0.08685 -0.19795 -0.26665 31 4XZ -0.08013 0.11240 -0.03820 0.03711 -0.00417 32 4YZ -0.07546 0.08458 -0.23091 -0.12754 0.18388 33 4 H 1S -0.09793 0.33506 -0.19166 -0.42905 0.02074 34 2S -0.16013 0.52926 -0.15960 -0.14959 -0.34392 35 5 C 1S 0.00209 -0.01538 0.01880 0.03991 -0.04073 36 2S 0.10158 -0.46758 0.21477 0.07712 -0.19818 37 2PX -0.00356 0.15010 0.03053 0.14493 -0.19310 38 2PY 0.02201 0.04878 0.01744 0.09073 -0.03909 39 2PZ 0.00922 -0.03282 -0.02980 -0.02756 -0.00264 40 3S -0.43118 1.13268 -1.01121 -1.09695 1.86163 41 3PX 0.21977 -0.16256 0.08291 0.31130 -0.25415 42 3PY -0.10699 -0.37398 -0.26310 -0.18062 -0.08200 43 3PZ -0.22209 0.01945 1.00047 -0.04863 -0.17275 44 4XX -0.07077 0.04848 -0.07725 0.11559 -0.16728 45 4YY 0.13248 0.04982 -0.06657 0.10837 0.01951 46 4ZZ -0.07410 -0.08135 0.14716 -0.21424 0.16463 47 4XY -0.07541 0.11316 0.34675 0.20893 -0.31952 48 4XZ -0.10190 -0.09282 -0.16167 -0.02275 -0.03610 49 4YZ -0.08254 -0.05331 -0.00403 0.10459 -0.08623 50 6 H 1S -0.09979 -0.07368 0.28082 0.19361 -0.30031 51 2S 0.09999 -0.07139 0.41571 0.08912 -0.16614 52 7 H 1S 0.14428 -0.01800 -0.17659 0.22306 -0.12664 53 2S 0.14085 -0.09725 -0.17734 0.03904 -0.02669 54 8 C 1S 0.01819 -0.00587 -0.00738 -0.03446 -0.03009 55 2S -0.02699 0.18506 -0.09851 0.01962 -0.03287 56 2PX -0.10757 0.11497 -0.02347 0.14833 0.15981 57 2PY 0.01105 -0.03328 0.04800 0.10563 0.07748 58 2PZ -0.02867 0.05057 -0.01137 -0.04914 -0.00961 59 3S -0.51281 -0.37108 0.25842 0.84597 1.25787 60 3PX 0.00089 -0.36212 0.23736 0.27652 0.34139 61 3PY -0.36688 0.38593 -0.41595 -0.24529 -0.22485 62 3PZ 0.25440 -0.33699 0.02010 0.39283 -0.00003 63 4XX 0.26833 -0.48784 0.20306 -0.08880 -0.07319 64 4YY -0.08389 0.20142 -0.28720 0.15753 -0.06461 65 4ZZ -0.18811 0.29309 0.08320 -0.06332 0.17187 66 4XY -0.10421 0.29408 -0.21457 -0.34305 -0.36852 67 4XZ 0.18763 -0.38098 0.02523 0.27355 0.14915 68 4YZ -0.04513 0.11614 -0.23201 0.03274 -0.16787 69 9 H 1S 0.09698 -0.05549 -0.05043 -0.08194 -0.19386 70 2S 0.07294 -0.08075 -0.01253 0.11814 -0.01413 71 10 H 1S 0.06542 -0.01081 -0.06361 -0.22528 -0.22575 72 2S -0.21397 0.29173 -0.19288 -0.17558 -0.20703 73 11 H 1S 0.08427 -0.05391 0.04488 -0.17108 -0.09131 74 2S 0.05555 -0.04682 0.10233 0.02283 0.07451 75 12 O 1S 0.00689 0.00974 -0.02406 -0.01063 0.02001 76 2S -0.03903 0.22002 -0.06495 -0.08021 0.07713 77 2PX 0.06090 -0.03759 -0.11143 -0.01969 0.08408 78 2PY 0.01143 0.04722 -0.01667 0.00657 0.00461 79 2PZ -0.04782 0.01205 0.09892 -0.00997 -0.04790 80 3S -0.05315 -0.66794 0.55555 0.26638 -0.53830 81 3PX -0.08355 0.16127 0.06809 0.05503 -0.11996 82 3PY -0.09320 -0.18001 0.27900 0.08246 -0.24604 83 3PZ 0.09557 -0.07939 -0.13087 0.05427 -0.01051 84 4XX -0.02530 -0.01527 -0.18262 0.09591 -0.05841 85 4YY 0.23362 0.30869 0.33230 -0.19152 0.10231 86 4ZZ -0.20428 -0.15798 -0.25194 0.02143 0.04098 87 4XY 0.22112 0.19119 0.04806 -0.00599 0.05279 88 4XZ -0.65589 -0.33016 0.12357 -0.05060 -0.15730 89 4YZ -0.37909 -0.11979 -0.09757 -0.07220 0.09749 90 13 H 1S 0.03749 0.01445 -0.10700 -0.12186 0.18552 91 2S -0.01387 0.03931 -0.02526 -0.04080 0.03112 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.02121 2.02886 2.06091 2.14924 2.23030 1 1 C 1S 0.00956 0.02916 0.00974 0.03204 0.02813 2 2S 0.05786 0.36826 0.16352 0.27959 -0.02495 3 2PX -0.03868 -0.09848 -0.03093 -0.23652 -0.29022 4 2PY -0.00415 0.09085 0.05513 0.13182 -0.06584 5 2PZ 0.03245 -0.05465 -0.04693 -0.12039 0.06529 6 3S -0.49885 -1.04851 -0.01844 -0.99663 -0.51282 7 3PX -0.56263 -0.57045 -0.28594 -0.27064 -0.66156 8 3PY 0.09300 -0.84247 -0.40157 -0.33287 -0.17491 9 3PZ -0.03527 0.35089 0.04529 0.20996 0.05239 10 4XX 0.04580 -0.16471 -0.08615 0.10440 -0.13119 11 4YY -0.07195 0.10614 0.10991 -0.19076 0.21131 12 4ZZ 0.01248 0.17684 0.06068 0.20248 -0.06293 13 4XY -0.39979 0.29267 0.10758 -0.01720 -0.10877 14 4XZ -0.21269 -0.32188 -0.21995 -0.00637 0.11966 15 4YZ 0.02788 0.05507 0.02277 0.42253 0.26661 16 2 H 1S 0.11544 -0.16111 -0.12476 0.31203 0.03326 17 2S 0.04769 -0.23835 -0.09417 -0.10921 -0.06637 18 3 C 1S 0.00299 0.02595 0.01749 0.02516 0.03169 19 2S -0.09437 0.39476 0.33980 -0.03240 0.14305 20 2PX -0.05065 0.14259 0.05468 0.15141 0.10639 21 2PY 0.00257 -0.13676 -0.09184 0.12556 -0.03886 22 2PZ -0.03751 0.10643 0.05806 -0.05574 -0.00608 23 3S -0.17081 -0.70060 -0.70296 -0.14917 -0.87194 24 3PX 0.00252 0.64784 0.12586 0.00595 -0.12390 25 3PY -0.11993 0.73494 0.36854 0.10979 0.29036 26 3PZ -0.35430 -0.29661 -0.32052 -0.03767 -0.12890 27 4XX 0.01985 -0.13229 -0.18379 -0.13228 0.14540 28 4YY 0.26137 0.09908 0.13642 0.10334 -0.22077 29 4ZZ -0.31836 0.18222 0.12134 0.06360 0.08814 30 4XY 0.00673 0.17758 0.18567 0.27441 -0.14137 31 4XZ 0.26802 -0.24734 0.05942 -0.17908 -0.17555 32 4YZ 0.35885 0.21921 0.20371 0.02679 0.45275 33 4 H 1S 0.12411 -0.07004 -0.01741 -0.08199 0.36500 34 2S -0.09041 -0.18921 -0.08288 -0.04775 -0.17710 35 5 C 1S -0.01867 -0.01179 -0.02323 -0.02493 -0.03285 36 2S -0.09847 -0.43431 -0.00261 -0.25805 -0.17288 37 2PX -0.14791 -0.07090 0.17254 0.00960 0.02013 38 2PY 0.00545 0.04482 -0.14027 -0.00147 -0.10431 39 2PZ 0.03297 0.10893 -0.04253 -0.06657 -0.01229 40 3S 0.60654 1.37192 0.94547 1.17444 1.17848 41 3PX -0.32202 -0.30382 0.00411 -0.57380 -0.70244 42 3PY -0.42332 -0.55925 0.27834 -0.01981 -0.48235 43 3PZ 0.18569 0.26098 0.39731 -0.57897 -0.06464 44 4XX -0.08798 0.22692 -0.07462 -0.12185 0.19171 45 4YY 0.13755 -0.11413 -0.33718 0.18598 0.01392 46 4ZZ -0.05715 -0.13510 0.47465 -0.03961 -0.14898 47 4XY 0.07126 -0.16969 0.13286 0.19651 0.46940 48 4XZ -0.01542 -0.06565 0.36822 -0.25051 0.29196 49 4YZ 0.16989 0.49827 -0.27401 -0.17226 0.18297 50 6 H 1S 0.06313 0.43641 -0.15545 -0.38626 0.05071 51 2S 0.13361 -0.06678 -0.09141 -0.14669 0.02769 52 7 H 1S -0.08162 -0.17398 -0.53028 0.20774 -0.14263 53 2S -0.01688 -0.11685 -0.14798 0.10117 0.10036 54 8 C 1S 0.00239 -0.01807 -0.01052 -0.00413 -0.00917 55 2S -0.02160 -0.16916 -0.06178 -0.14944 -0.11997 56 2PX -0.00754 0.02725 0.02368 -0.04765 0.03332 57 2PY -0.00101 0.05060 0.04473 0.06147 -0.04964 58 2PZ 0.03483 -0.02215 -0.01442 -0.02935 -0.04171 59 3S 0.01437 1.13408 0.53592 0.31455 0.43585 60 3PX -0.04122 0.29705 0.06790 0.12069 0.31880 61 3PY 0.23222 0.20081 0.17745 0.27685 -0.19100 62 3PZ 0.51921 -0.08751 0.22250 -0.16145 -0.12862 63 4XX 0.08017 -0.00197 -0.05021 0.32098 0.11907 64 4YY 0.43699 -0.13191 0.14405 -0.34205 -0.23729 65 4ZZ -0.50889 0.13270 -0.09027 0.01909 0.12473 66 4XY -0.09265 0.01436 -0.08082 0.16761 0.23421 67 4XZ 0.07380 -0.08902 0.02690 -0.10956 0.35916 68 4YZ 0.22458 0.20733 0.29580 0.42762 -0.30230 69 9 H 1S 0.33298 -0.16441 0.00267 -0.11991 -0.23800 70 2S 0.11360 -0.04958 0.05757 -0.04006 0.02768 71 10 H 1S -0.04200 0.13402 0.07799 0.44042 -0.12195 72 2S -0.03563 -0.08873 -0.08503 -0.05447 -0.08273 73 11 H 1S -0.24994 -0.16532 -0.24132 -0.14786 0.38017 74 2S -0.10660 -0.03426 -0.07101 -0.00871 -0.02472 75 12 O 1S -0.00687 0.01625 -0.00318 -0.00002 -0.01657 76 2S -0.06019 -0.16663 0.43334 0.13900 0.14301 77 2PX -0.02615 0.14540 -0.12375 -0.05969 -0.11922 78 2PY -0.06433 -0.17074 0.20039 0.06166 0.06107 79 2PZ 0.00109 -0.01938 0.15630 -0.07343 0.04811 80 3S 0.10332 -0.09134 -0.67655 -0.34736 -0.16649 81 3PX 0.17300 -0.00269 -0.05880 0.21233 0.44482 82 3PY 0.15946 0.18142 -0.36281 -0.17022 0.03554 83 3PZ -0.03141 -0.12419 -0.28621 0.20932 -0.04673 84 4XX -0.19874 0.16152 0.04446 -0.16101 0.03407 85 4YY 0.36744 0.14780 -0.02131 -0.11922 0.11004 86 4ZZ -0.23686 -0.33582 0.14343 0.31698 -0.15331 87 4XY 0.08916 -0.13739 0.01667 0.21644 0.28799 88 4XZ 0.08433 -0.02930 0.04724 -0.10312 0.08748 89 4YZ 0.23168 0.00374 -0.40890 0.33292 0.04576 90 13 H 1S -0.09982 -0.08372 0.22063 0.00419 -0.30888 91 2S -0.02207 0.01035 0.06096 0.03420 0.03586 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.28073 2.29039 2.35178 2.39485 2.43891 1 1 C 1S 0.00079 -0.04139 -0.00578 -0.01475 -0.00868 2 2S 0.23511 -0.34125 -0.05019 0.04436 -0.04072 3 2PX 0.27402 -0.14665 -0.04152 0.14305 0.10755 4 2PY 0.14209 0.00463 -0.03260 0.00657 -0.11482 5 2PZ 0.01796 -0.00976 -0.03036 0.04187 -0.04602 6 3S -1.01852 1.98804 0.52139 -0.21704 0.03719 7 3PX 0.24085 -1.05311 0.39375 0.03733 -0.27091 8 3PY -0.20544 0.42627 0.17684 -0.18630 -0.18667 9 3PZ 0.22313 -0.40712 -0.07313 0.06612 -0.12342 10 4XX 0.10299 0.03113 -0.00089 -0.13510 -0.01689 11 4YY -0.07025 0.22550 -0.02355 0.17054 -0.44725 12 4ZZ -0.06948 -0.22113 0.07092 -0.11862 0.30907 13 4XY -0.16102 -0.21612 0.14078 0.00757 0.08747 14 4XZ -0.04928 0.16404 -0.27728 0.17313 0.41736 15 4YZ 0.24399 -0.46628 -0.28297 -0.13181 -0.07367 16 2 H 1S 0.21447 -0.38330 -0.14172 -0.17248 0.08087 17 2S -0.09148 0.18307 0.09781 0.00965 -0.08908 18 3 C 1S -0.03077 0.00499 0.00058 -0.03241 0.00907 19 2S -0.30163 0.23870 0.10994 -0.09047 -0.06175 20 2PX 0.00886 -0.41531 -0.00014 -0.18635 0.01369 21 2PY 0.06413 -0.05437 -0.09852 -0.05589 0.09977 22 2PZ -0.09056 -0.06098 0.00533 0.01919 0.03009 23 3S 1.22319 -1.49907 0.05045 0.86512 -0.49080 24 3PX 0.63320 -0.93091 -0.36378 0.07456 0.52453 25 3PY -0.22064 0.39097 -0.13825 -0.13542 0.28389 26 3PZ 0.20121 -0.39264 0.01769 0.12177 -0.00300 27 4XX -0.07221 -0.03766 -0.04195 0.13529 -0.14174 28 4YY 0.41466 -0.02985 0.20931 -0.07464 -0.21282 29 4ZZ -0.38143 -0.03920 -0.09805 -0.09359 0.27945 30 4XY -0.08809 0.06429 0.24361 0.03595 0.05808 31 4XZ 0.03220 -0.11721 0.22233 0.02839 0.68620 32 4YZ -0.36603 0.18314 0.23618 -0.23074 0.05842 33 4 H 1S -0.39820 0.15300 0.05756 -0.09784 0.07296 34 2S 0.10282 -0.16924 0.07667 0.00280 -0.13727 35 5 C 1S 0.00246 0.00186 0.01226 0.00995 0.01164 36 2S 0.06823 0.09149 -0.00682 0.17932 0.06410 37 2PX -0.06825 -0.01634 0.02906 -0.04833 -0.08378 38 2PY 0.03532 -0.00760 0.04588 -0.00761 0.04962 39 2PZ 0.04223 -0.02053 0.02044 0.04285 0.01870 40 3S -0.00096 -0.17437 -0.49954 -0.48521 -0.29383 41 3PX 0.22341 -0.05528 0.16659 -0.14851 -0.11625 42 3PY 0.00778 -0.26293 0.25634 0.11070 0.09232 43 3PZ 0.18354 0.09269 -0.17721 -0.02840 0.22265 44 4XX -0.25575 -0.06755 -0.09742 -0.29397 0.31981 45 4YY 0.02715 0.34475 -0.09905 -0.31719 -0.25446 46 4ZZ 0.21535 -0.27766 0.17874 0.60451 -0.07303 47 4XY -0.26189 0.07406 0.04422 0.27046 -0.02756 48 4XZ 0.36653 -0.05809 -0.42891 0.03683 0.07947 49 4YZ 0.09932 -0.21733 -0.03642 0.50501 0.01786 50 6 H 1S 0.04396 -0.16049 -0.02152 0.29976 0.16202 51 2S -0.01765 0.29199 -0.07065 -0.10738 -0.00482 52 7 H 1S -0.27895 0.21920 0.10929 -0.34809 0.01128 53 2S 0.00766 -0.04873 0.03216 0.26497 -0.01789 54 8 C 1S 0.00413 0.00980 0.00783 0.01855 -0.01937 55 2S 0.06592 0.13084 0.00254 0.09619 -0.04019 56 2PX 0.01336 -0.02164 -0.04086 -0.06457 0.09414 57 2PY -0.00580 0.04115 -0.06599 -0.01482 0.04789 58 2PZ -0.08077 -0.04930 -0.03347 0.00793 -0.00559 59 3S -0.12359 -0.32155 -0.30349 -0.47596 0.68402 60 3PX -0.07181 -0.41216 -0.10264 -0.37070 0.27987 61 3PY 0.15112 -0.10611 -0.23570 0.01359 0.27367 62 3PZ -0.30635 -0.08556 -0.00512 -0.03815 -0.01635 63 4XX -0.10979 -0.17086 -0.40046 -0.19578 0.28589 64 4YY -0.28331 -0.34054 0.13829 0.03170 -0.18758 65 4ZZ 0.38891 0.50924 0.27216 0.17755 -0.12256 66 4XY 0.41853 -0.33786 0.27854 -0.27471 0.18847 67 4XZ 0.30113 0.19774 0.59393 -0.10548 0.28574 68 4YZ 0.12207 0.51947 -0.20586 0.16943 0.32077 69 9 H 1S -0.39676 -0.40885 -0.29206 -0.02115 -0.13872 70 2S 0.05131 0.06381 0.10249 -0.00978 0.06624 71 10 H 1S 0.20899 0.40953 -0.21714 0.10402 0.22817 72 2S 0.09867 -0.22026 0.02965 0.01737 -0.06321 73 11 H 1S 0.29917 -0.20154 0.42194 -0.16818 -0.02169 74 2S -0.08267 0.03729 -0.10481 0.02099 -0.05878 75 12 O 1S -0.00166 -0.00607 0.00472 -0.02096 -0.00833 76 2S -0.03017 -0.01252 -0.00026 -0.25019 -0.28162 77 2PX 0.01537 -0.02926 0.00990 -0.03755 0.05983 78 2PY -0.02024 -0.00837 -0.00228 -0.01031 -0.02878 79 2PZ 0.04472 0.00804 -0.05537 -0.02913 -0.01203 80 3S 0.05151 0.09242 -0.00560 0.79003 0.69278 81 3PX -0.05943 0.08441 -0.11500 0.27190 -0.11693 82 3PY 0.05448 0.08959 -0.07553 0.23748 0.21555 83 3PZ -0.13617 -0.03369 0.17297 0.26801 0.08183 84 4XX -0.06665 -0.02320 -0.12561 0.08315 0.40440 85 4YY 0.26412 0.15042 -0.20656 -0.21736 -0.19760 86 4ZZ -0.22322 -0.15545 0.33949 0.02845 -0.25600 87 4XY -0.07583 -0.02843 -0.03567 0.44163 0.03381 88 4XZ 0.07301 0.17825 -0.19258 -0.24643 -0.07512 89 4YZ -0.04334 -0.02139 0.16451 0.36271 -0.05393 90 13 H 1S 0.04148 -0.06997 0.17112 -0.48586 -0.32341 91 2S -0.04684 -0.01073 -0.01562 -0.03713 0.05968 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.47211 2.52438 2.67928 2.79441 2.85755 1 1 C 1S 0.00149 -0.02774 -0.09914 0.00061 0.05011 2 2S 0.26898 -0.01521 -0.17911 0.18171 -0.30323 3 2PX -0.03817 0.11107 -0.00314 -0.19958 0.55756 4 2PY 0.08950 -0.02911 0.15462 -0.00147 -0.24428 5 2PZ -0.08501 0.05027 -0.07480 -0.05494 0.25678 6 3S -0.23654 0.83320 3.60755 0.21709 -1.77719 7 3PX 0.60039 0.06428 0.17970 -0.12006 1.28248 8 3PY -0.04594 0.18066 1.03174 0.25131 -0.47487 9 3PZ 0.04835 -0.03115 -0.57981 -0.16686 0.48567 10 4XX -0.13198 0.29251 0.46784 0.26391 -0.46424 11 4YY 0.02706 -0.09244 -0.07174 -0.26124 0.28433 12 4ZZ 0.14675 -0.37277 -0.49250 -0.04704 0.19866 13 4XY 0.16289 -0.26831 0.37812 -0.09723 0.76190 14 4XZ -0.01966 -0.48153 0.23848 0.24088 -0.52069 15 4YZ 0.01044 -0.05057 -0.30634 0.16124 0.23819 16 2 H 1S -0.02370 0.00532 -0.11598 0.20387 -0.05009 17 2S 0.08875 0.01532 0.17126 0.07662 -0.06207 18 3 C 1S -0.00513 0.02176 0.09176 -0.02552 -0.05870 19 2S -0.02279 0.03188 0.13594 -0.11834 0.29943 20 2PX 0.01665 0.06553 -0.01228 -0.24502 0.56394 21 2PY -0.01794 0.00801 0.14268 0.06546 -0.25726 22 2PZ 0.04611 -0.05690 -0.06031 -0.04013 0.25981 23 3S 0.81622 -0.83105 -3.14672 0.50746 2.09405 24 3PX -0.42049 0.33709 -0.33478 -0.76266 0.93065 25 3PY -0.32694 0.17846 0.66387 -0.23028 -0.62906 26 3PZ 0.12097 -0.22309 -0.43470 -0.07318 0.53430 27 4XX -0.11384 0.09903 -0.47292 0.25843 0.63205 28 4YY 0.14704 0.07834 0.08878 -0.20153 -0.39659 29 4ZZ 0.06777 -0.18375 0.53024 -0.16868 -0.26043 30 4XY 0.33867 -0.48107 -0.11538 0.46489 -0.55470 31 4XZ -0.06462 -0.24067 -0.09045 -0.18142 0.55910 32 4YZ -0.10634 0.19731 0.28605 0.10050 -0.15489 33 4 H 1S -0.10605 0.10315 0.13019 0.09120 0.13755 34 2S 0.11612 -0.09621 -0.03226 -0.05020 0.05285 35 5 C 1S 0.02760 0.04157 0.08883 0.05498 0.02717 36 2S 0.13859 0.06210 0.09331 -0.39405 -0.12123 37 2PX -0.03249 -0.08770 0.13371 -0.38012 -0.04370 38 2PY 0.07664 0.18076 0.24251 0.44319 0.12395 39 2PZ 0.03816 0.08829 0.05949 0.24368 0.08256 40 3S -1.19836 -1.23367 -2.57442 -1.19342 -0.67552 41 3PX -0.36636 0.10200 0.80683 -0.47536 -0.13119 42 3PY 0.45320 0.56047 0.33509 0.45170 0.32882 43 3PZ -0.05960 0.28034 0.17047 0.33068 -0.10095 44 4XX -0.26540 0.15095 -0.68100 0.12203 -0.31227 45 4YY 0.32546 -0.41951 0.33356 -0.20389 0.28102 46 4ZZ -0.01856 0.29755 0.46816 0.19045 0.08169 47 4XY -0.00256 -0.02445 -0.11194 0.47713 0.18344 48 4XZ 0.12313 -0.14341 0.21537 0.44838 0.09599 49 4YZ -0.46866 -0.35667 0.01053 -0.31328 -0.20404 50 6 H 1S -0.31557 0.01843 -0.00020 -0.00193 -0.13761 51 2S 0.13761 0.00724 0.25499 0.12901 -0.02625 52 7 H 1S 0.20477 0.02161 -0.05131 -0.05515 0.05754 53 2S 0.10987 -0.05264 0.11457 0.07737 0.05823 54 8 C 1S 0.01685 -0.02353 -0.05711 0.03874 0.00805 55 2S 0.02813 -0.06672 -0.09671 -0.06387 -0.02814 56 2PX -0.08233 0.09746 0.20480 -0.18831 -0.03206 57 2PY -0.03881 0.02664 0.09170 -0.08746 -0.03857 58 2PZ 0.00664 -0.02398 -0.01680 0.01093 0.01527 59 3S -0.66403 0.73131 1.35844 -0.88102 -0.14583 60 3PX -0.26143 0.34385 0.75117 -0.43662 -0.05549 61 3PY -0.16767 0.15335 0.04415 -0.20247 0.19136 62 3PZ 0.10673 -0.01160 0.11529 0.10834 -0.10786 63 4XX -0.30372 0.31554 0.38743 -0.25664 0.14407 64 4YY 0.31898 -0.28038 -0.15940 0.17887 -0.14271 65 4ZZ 0.01085 -0.06708 -0.34565 0.18518 0.04442 66 4XY 0.01741 0.04780 0.25566 -0.24522 -0.14710 67 4XZ -0.02596 -0.02988 -0.01395 0.03832 0.08502 68 4YZ -0.20839 0.04505 -0.07917 -0.01756 0.14501 69 9 H 1S 0.11014 -0.04619 0.04477 0.01724 -0.05313 70 2S 0.00627 0.00065 -0.00102 0.01712 0.03061 71 10 H 1S -0.21425 0.10727 -0.05354 -0.05558 0.10789 72 2S 0.08528 -0.06731 -0.13921 0.00928 0.12226 73 11 H 1S 0.08965 -0.03695 0.02001 -0.02058 -0.06225 74 2S -0.02926 0.00402 -0.00267 -0.00675 0.02219 75 12 O 1S -0.04741 -0.04428 -0.01222 -0.04883 -0.01445 76 2S -0.49282 -0.39089 -0.26090 -0.49005 -0.14678 77 2PX -0.04966 0.01607 -0.01474 0.05420 -0.01266 78 2PY -0.03497 -0.00632 -0.03181 0.01724 -0.00627 79 2PZ -0.02376 -0.00749 -0.01743 0.00030 -0.00021 80 3S 1.67408 1.41175 0.83231 1.66521 0.54342 81 3PX 0.33892 -0.26745 -0.17591 -1.02219 -0.14872 82 3PY 0.60883 0.33771 0.32211 0.62970 0.28804 83 3PZ 0.28351 0.24214 0.18091 0.43000 0.15582 84 4XX 0.54604 0.49632 -0.21286 -0.11035 -0.11598 85 4YY -0.12129 -0.44355 0.21187 0.11563 0.14443 86 4ZZ -0.67268 -0.32609 -0.05021 -0.21243 -0.06860 87 4XY 0.28210 -0.04798 -0.17078 -0.80618 -0.22364 88 4XZ 0.17770 -0.20710 -0.09641 -0.46678 -0.02822 89 4YZ 0.23234 0.11627 0.20458 0.35344 0.20606 90 13 H 1S -0.95028 -0.40203 0.02339 0.33074 0.03010 91 2S 0.00905 0.02992 -0.12735 0.11068 0.00205 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.96928 3.71358 4.11743 4.21679 4.34131 1 1 C 1S -0.05090 -0.03171 -0.23713 0.27794 0.09888 2 2S 0.00748 0.25447 1.60673 -1.59935 -0.65391 3 2PX 0.08262 0.09610 -0.12920 -0.15368 0.16092 4 2PY 0.02499 0.00457 0.03035 0.05161 -0.02140 5 2PZ 0.01258 -0.01564 -0.03494 -0.06814 0.04332 6 3S 1.00434 0.38920 0.39864 -1.16696 -0.54932 7 3PX 0.52641 0.13848 0.27352 0.45923 -0.34771 8 3PY 0.33114 0.13284 0.15108 -0.03247 -0.11217 9 3PZ -0.08804 -0.02514 -0.04798 0.11480 0.00404 10 4XX 0.74665 -0.09415 -0.86479 1.14881 0.49180 11 4YY -0.53792 -0.13836 -0.91465 1.03684 0.33915 12 4ZZ -0.37865 -0.10040 -0.91634 1.07791 0.35232 13 4XY 0.37937 0.07037 -0.01441 -0.11762 0.15725 14 4XZ -0.05031 0.03166 0.01835 0.09030 -0.07031 15 4YZ 0.26422 -0.03830 -0.00050 -0.02609 0.08129 16 2 H 1S 0.26851 0.03068 0.13486 -0.08920 0.00411 17 2S -0.10728 0.00288 -0.09828 0.27300 0.04884 18 3 C 1S -0.03673 0.00886 -0.31556 -0.12178 0.24005 19 2S 0.06257 -0.04798 2.03490 0.55733 -1.48010 20 2PX -0.08344 0.00209 0.04368 -0.25689 -0.05622 21 2PY 0.02142 0.01074 -0.01087 0.06244 -0.05092 22 2PZ -0.04173 0.03209 0.01033 -0.07296 0.01900 23 3S 0.56271 -0.12135 0.90567 0.79441 -1.29797 24 3PX -0.59321 -0.01300 -0.13841 0.52825 0.11495 25 3PY -0.22174 -0.06041 -0.20426 -0.02920 0.13274 26 3PZ 0.06082 -0.05560 0.10503 0.08608 -0.05850 27 4XX 0.62511 0.02495 -1.16090 -0.47961 1.18725 28 4YY -0.49415 0.02906 -1.21111 -0.44716 0.88930 29 4ZZ -0.32465 0.04881 -1.21779 -0.47540 0.90168 30 4XY 0.36908 -0.00895 0.03703 0.16024 0.09742 31 4XZ -0.05400 0.01862 -0.01176 -0.09790 -0.00757 32 4YZ 0.30129 -0.01081 0.00397 0.03005 0.03792 33 4 H 1S 0.26096 -0.00032 0.15923 0.02520 -0.03824 34 2S -0.06284 0.02333 -0.16264 -0.14918 0.19651 35 5 C 1S 0.01422 -0.06986 -0.12521 0.27011 -0.30718 36 2S -0.02171 0.70439 0.75838 -1.38900 1.68687 37 2PX 0.43950 -0.05244 -0.05857 0.05504 0.03785 38 2PY -0.06568 0.00655 -0.00322 -0.00897 0.08191 39 2PZ -0.15497 0.01276 0.00498 -0.01135 0.02648 40 3S -0.14261 -1.44665 0.30870 -1.62243 1.95142 41 3PX 0.60725 -0.21180 0.14455 0.01978 -0.19017 42 3PY -0.02145 0.54259 -0.01905 0.15800 -0.00615 43 3PZ -0.19853 0.25913 0.04295 -0.03249 -0.00584 44 4XX -0.16929 -0.32387 -0.42441 0.92065 -1.26737 45 4YY 0.11921 -0.26546 -0.47254 0.97997 -1.21502 46 4ZZ 0.13455 -0.28922 -0.50733 1.04343 -1.16037 47 4XY -0.66362 -0.05330 0.09527 -0.13621 -0.00079 48 4XZ -0.03042 -0.01857 -0.00075 -0.01195 0.05797 49 4YZ 0.18733 0.03405 -0.01543 0.04212 -0.04376 50 6 H 1S -0.04341 0.13196 0.04572 -0.03977 0.03326 51 2S 0.00021 -0.00468 -0.07460 0.24640 -0.39008 52 7 H 1S -0.02708 0.12708 0.04947 -0.05993 0.03941 53 2S -0.02604 0.01684 -0.18225 0.36503 -0.33077 54 8 C 1S 0.04101 0.00091 -0.23485 -0.29572 -0.27882 55 2S -0.18532 -0.02240 1.41261 1.61885 1.63005 56 2PX -0.22169 0.00000 0.05955 -0.00597 -0.11548 57 2PY -0.11664 -0.00257 0.01747 -0.00490 -0.04499 58 2PZ 0.03369 -0.00493 0.00005 0.00022 0.00651 59 3S -0.68907 0.01985 0.73008 1.66282 1.75125 60 3PX -0.29208 0.01757 -0.22085 0.03211 0.11734 61 3PY -0.20244 0.03294 0.00709 0.06603 -0.02099 62 3PZ 0.03878 0.04337 -0.04559 -0.01824 0.03060 63 4XX -0.13509 0.01301 -0.80608 -1.08093 -1.23203 64 4YY 0.07913 0.01586 -0.88417 -1.09392 -1.09312 65 4ZZ 0.22076 -0.00571 -0.92069 -1.12472 -1.04133 66 4XY -0.33640 0.00139 0.08184 0.02112 -0.12137 67 4XZ 0.13610 0.00225 -0.02425 -0.00052 0.03121 68 4YZ 0.02192 0.00496 -0.01514 -0.02049 0.01615 69 9 H 1S -0.04210 0.00937 0.08798 0.07058 0.03480 70 2S 0.01801 0.01416 -0.29213 -0.33259 -0.26046 71 10 H 1S -0.04209 -0.00587 0.08124 0.05469 0.04377 72 2S 0.03992 0.01248 -0.16981 -0.28386 -0.35598 73 11 H 1S -0.02516 -0.01171 0.09038 0.06684 0.03417 74 2S 0.02733 -0.00842 -0.29224 -0.33906 -0.25864 75 12 O 1S 0.02128 -0.50112 0.03983 -0.08449 0.05385 76 2S 0.22963 -0.03362 0.02467 -0.07079 -0.00329 77 2PX -0.02521 0.02839 -0.03086 0.05627 -0.03484 78 2PY -0.02932 -0.14081 0.02848 -0.06142 0.05099 79 2PZ -0.01913 -0.07765 0.01778 -0.03114 0.02796 80 3S -0.73896 4.76588 -0.46093 1.08473 -0.67745 81 3PX 0.53326 -0.25965 0.03976 -0.09607 -0.01890 82 3PY -0.33032 0.61800 -0.01597 0.08859 -0.02606 83 3PZ -0.21154 0.35416 -0.02551 0.05741 -0.00243 84 4XX 0.04401 -1.58576 0.13109 -0.28421 0.24083 85 4YY -0.05954 -1.63261 0.17413 -0.36170 0.25513 86 4ZZ 0.04575 -1.71024 0.14794 -0.30040 0.17576 87 4XY 0.39229 -0.11042 -0.05741 0.09794 -0.11394 88 4XZ 0.22170 -0.07940 -0.01995 0.04702 -0.07712 89 4YZ -0.21437 0.08805 0.02699 -0.05275 0.07985 90 13 H 1S -0.16211 0.06998 0.00199 -0.01084 0.00126 91 2S -0.11939 -0.55172 0.01938 -0.06734 0.06169 91 (A)--V EIGENVALUES -- 4.46090 1 1 C 1S -0.29682 2 2S 1.72249 3 2PX 0.11523 4 2PY -0.17463 5 2PZ 0.12762 6 3S 2.16227 7 3PX 0.05239 8 3PY 0.21743 9 3PZ -0.12438 10 4XX -1.51709 11 4YY -1.18264 12 4ZZ -1.13323 13 4XY 0.04790 14 4XZ -0.12290 15 4YZ 0.08007 16 2 H 1S 0.06729 17 2S -0.25558 18 3 C 1S 0.24282 19 2S -1.41934 20 2PX 0.15572 21 2PY -0.17385 22 2PZ 0.12414 23 3S -1.81449 24 3PX -0.06490 25 3PY 0.17506 26 3PZ -0.09516 27 4XX 1.27813 28 4YY 0.98636 29 4ZZ 0.93297 30 4XY -0.07802 31 4XZ 0.13192 32 4YZ -0.09492 33 4 H 1S -0.06300 34 2S 0.21290 35 5 C 1S 0.24810 36 2S -1.46243 37 2PX -0.06331 38 2PY -0.10688 39 2PZ -0.03121 40 3S -1.62114 41 3PX 0.30227 42 3PY -0.05298 43 3PZ -0.01841 44 4XX 1.15794 45 4YY 1.04914 46 4ZZ 0.92040 47 4XY 0.06246 48 4XZ -0.05897 49 4YZ 0.01964 50 6 H 1S -0.02902 51 2S 0.30637 52 7 H 1S -0.01235 53 2S 0.22272 54 8 C 1S -0.16222 55 2S 0.96132 56 2PX -0.09147 57 2PY -0.03514 58 2PZ 0.00704 59 3S 1.18720 60 3PX 0.16887 61 3PY 0.00714 62 3PZ 0.01078 63 4XX -0.77207 64 4YY -0.65270 65 4ZZ -0.59171 66 4XY -0.10113 67 4XZ 0.02115 68 4YZ 0.02926 69 9 H 1S 0.00165 70 2S -0.13621 71 10 H 1S 0.01791 72 2S -0.18928 73 11 H 1S 0.00486 74 2S -0.12903 75 12 O 1S -0.01390 76 2S 0.06838 77 2PX 0.00319 78 2PY -0.02843 79 2PZ -0.01836 80 3S 0.14650 81 3PX 0.11957 82 3PY -0.04410 83 3PZ -0.03956 84 4XX -0.13347 85 4YY -0.10006 86 4ZZ -0.02663 87 4XY 0.09702 88 4XZ 0.07978 89 4YZ -0.08477 90 13 H 1S 0.00318 91 2S -0.04783 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05328 2 2S -0.06480 0.33019 3 2PX 0.00452 -0.00022 0.41278 4 2PY 0.00145 0.00186 -0.00642 0.39373 5 2PZ 0.00025 -0.00579 0.01336 -0.03182 0.35999 6 3S -0.15888 0.25283 0.00382 -0.03945 0.02024 7 3PX -0.00263 0.00881 0.11701 -0.00419 -0.01203 8 3PY 0.00599 -0.01838 -0.00644 0.14341 0.04045 9 3PZ -0.00665 0.01515 -0.01149 0.04579 0.20684 10 4XX -0.01682 -0.00333 0.00387 0.01195 -0.00395 11 4YY -0.01790 -0.00266 0.00027 -0.01203 0.01242 12 4ZZ -0.01363 -0.01124 0.00031 -0.00777 -0.00451 13 4XY -0.00043 0.00064 0.01323 -0.00337 -0.00289 14 4XZ -0.00094 0.00238 -0.00457 -0.00176 -0.00991 15 4YZ 0.00429 -0.00893 0.00095 0.01186 -0.00327 16 2 H 1S -0.05962 0.11304 -0.00757 -0.23075 0.12933 17 2S -0.00961 0.02193 -0.01614 -0.20864 0.11408 18 3 C 1S 0.02077 -0.04078 0.07190 -0.03615 0.03402 19 2S -0.04108 0.07176 -0.14193 0.07152 -0.06935 20 2PX -0.07171 0.14237 -0.19397 0.09380 -0.14468 21 2PY 0.03674 -0.07528 0.09440 0.04346 0.17783 22 2PZ -0.03340 0.06457 -0.14916 0.17302 0.19431 23 3S -0.00883 0.03411 -0.11817 0.07927 -0.05683 24 3PX -0.01349 0.03984 -0.04255 0.03754 -0.06679 25 3PY 0.00670 -0.01691 0.02173 0.05134 0.10259 26 3PZ -0.00478 0.01156 -0.06746 0.10537 0.15645 27 4XX -0.00296 0.00531 0.00645 0.00638 -0.00690 28 4YY 0.00184 -0.00489 0.00438 -0.01117 0.00238 29 4ZZ 0.00127 -0.00322 0.00213 -0.00122 0.01021 30 4XY 0.00385 -0.00756 0.00718 0.00611 0.00660 31 4XZ -0.00329 0.00622 -0.00719 0.00668 0.00812 32 4YZ 0.00094 -0.00110 0.00334 0.00389 -0.00306 33 4 H 1S 0.01292 -0.03116 0.02449 -0.02766 0.01969 34 2S 0.01779 -0.04017 0.03430 -0.07175 0.04918 35 5 C 1S 0.01320 -0.02642 -0.06111 -0.02829 0.00753 36 2S -0.02493 0.04647 0.13181 0.06004 -0.01472 37 2PX 0.06397 -0.13585 -0.25372 -0.13483 0.01714 38 2PY 0.03539 -0.07616 -0.14084 -0.04186 0.02292 39 2PZ -0.00231 0.00161 0.00279 0.02120 0.03120 40 3S -0.00955 0.03201 0.13198 0.06885 -0.04139 41 3PX 0.01621 -0.04437 -0.10604 -0.08650 -0.00161 42 3PY 0.01020 -0.02356 -0.06572 -0.00506 0.01993 43 3PZ 0.00203 -0.00646 0.00275 0.01298 0.02369 44 4XX -0.00609 0.01118 0.00347 0.00954 -0.00179 45 4YY 0.00137 -0.00391 -0.00498 -0.00986 0.00109 46 4ZZ 0.00259 -0.00611 -0.00681 -0.00370 0.00112 47 4XY -0.00473 0.00883 0.01174 -0.00368 -0.00226 48 4XZ 0.00082 -0.00118 -0.00094 -0.00161 -0.01171 49 4YZ 0.00062 -0.00154 -0.00324 0.00109 -0.00438 50 6 H 1S 0.01032 -0.02344 -0.02126 -0.02614 0.00949 51 2S 0.01465 -0.03244 -0.04270 -0.06197 0.03297 52 7 H 1S 0.00823 -0.02323 -0.03008 -0.00909 -0.01013 53 2S 0.01287 -0.02919 -0.05774 -0.02940 -0.03753 54 8 C 1S -0.00411 0.00785 -0.01356 -0.00231 -0.00088 55 2S 0.00884 -0.01800 0.03192 0.00386 0.00363 56 2PX 0.01716 -0.03781 0.05223 -0.00220 0.01719 57 2PY -0.00168 0.00457 0.00745 -0.02163 -0.01040 58 2PZ 0.00387 -0.00869 0.01285 -0.01165 -0.03270 59 3S 0.01025 -0.01556 0.06679 0.03826 -0.01495 60 3PX 0.00862 -0.01749 0.03779 0.00243 0.00595 61 3PY -0.00135 0.00491 0.01512 -0.01279 0.00172 62 3PZ 0.00210 -0.00523 0.00267 -0.00159 -0.01391 63 4XX -0.00160 0.00319 -0.00681 -0.00037 -0.00540 64 4YY 0.00092 -0.00193 0.00347 -0.00008 0.00242 65 4ZZ -0.00037 0.00077 -0.00060 0.00131 0.00191 66 4XY 0.00090 -0.00197 0.00176 0.00319 0.00659 67 4XZ -0.00069 0.00134 -0.00490 0.00623 0.00996 68 4YZ -0.00093 0.00195 -0.00290 0.00183 0.00081 69 9 H 1S -0.00521 0.01152 -0.02320 0.02689 0.03827 70 2S -0.00731 0.01495 -0.04263 0.03646 0.06215 71 10 H 1S 0.00816 -0.01748 0.02406 0.00277 0.00356 72 2S 0.00663 -0.01472 0.02432 -0.01760 0.01719 73 11 H 1S -0.00514 0.01207 -0.00659 -0.02126 -0.04751 74 2S -0.00739 0.01618 -0.01735 -0.03825 -0.07228 75 12 O 1S -0.00436 0.01076 0.01681 -0.00412 -0.00694 76 2S 0.00822 -0.02132 -0.03606 0.00680 0.01118 77 2PX -0.01466 0.03448 0.05539 0.00797 -0.00770 78 2PY -0.00778 0.01280 0.01419 0.00722 0.01349 79 2PZ 0.00592 -0.00293 -0.01300 0.00301 -0.01277 80 3S 0.02281 -0.04867 -0.09410 0.04103 0.06303 81 3PX -0.01279 0.02648 0.04034 0.00319 -0.01270 82 3PY -0.00754 0.01365 0.01521 0.02022 0.02143 83 3PZ 0.00450 -0.00138 -0.01265 0.01005 -0.00598 84 4XX -0.00259 0.00536 0.01186 0.00096 -0.00444 85 4YY -0.00066 0.00030 -0.00155 -0.00229 0.00000 86 4ZZ -0.00051 0.00055 -0.00044 -0.00119 -0.00259 87 4XY -0.00082 0.00174 0.00098 -0.00111 -0.00002 88 4XZ 0.00015 -0.00026 -0.00223 -0.00071 -0.00110 89 4YZ 0.00037 -0.00037 -0.00136 0.00083 -0.00063 90 13 H 1S -0.00980 0.02191 0.03992 0.00548 -0.00730 91 2S -0.01056 0.02471 0.05446 -0.00076 -0.02287 6 7 8 9 10 6 3S 0.24141 7 3PX 0.01019 0.03745 8 3PY -0.01714 -0.00429 0.06733 9 3PZ 0.02258 -0.01274 0.04683 0.13304 10 4XX -0.00249 0.00017 0.00429 -0.00085 0.00128 11 4YY -0.00059 0.00003 -0.00270 0.00519 -0.00061 12 4ZZ -0.00705 0.00039 -0.00291 -0.00451 -0.00008 13 4XY 0.00070 0.00341 -0.00232 -0.00292 0.00020 14 4XZ 0.00205 -0.00054 -0.00222 -0.00612 0.00002 15 4YZ -0.00771 -0.00025 0.00418 -0.00065 0.00067 16 2 H 1S 0.11542 -0.00093 -0.07402 0.04572 -0.01021 17 2S 0.02878 -0.00424 -0.06250 0.03420 -0.00970 18 3 C 1S -0.00833 0.01349 -0.00505 0.00652 -0.00274 19 2S 0.03502 -0.03890 0.01233 -0.01777 0.00492 20 2PX 0.09123 -0.03168 0.01510 -0.05462 -0.00710 21 2PY -0.06689 0.03594 0.05068 0.10478 -0.00676 22 2PZ 0.04984 -0.06041 0.09136 0.15276 0.00498 23 3S 0.00233 -0.02946 0.01644 -0.01275 0.00340 24 3PX 0.01448 -0.00482 0.00283 -0.03040 -0.00200 25 3PY -0.01892 0.00497 0.03655 0.06818 -0.00104 26 3PZ 0.00349 -0.02945 0.06270 0.11310 0.00165 27 4XX 0.00405 0.00185 0.00083 -0.00314 0.00053 28 4YY -0.00390 0.00175 -0.00349 -0.00081 -0.00063 29 4ZZ -0.00171 0.00043 0.00132 0.00558 -0.00030 30 4XY -0.00679 0.00085 0.00348 0.00426 0.00047 31 4XZ 0.00490 -0.00210 0.00357 0.00678 -0.00007 32 4YZ -0.00014 0.00056 0.00103 -0.00139 0.00036 33 4 H 1S -0.03724 0.01809 -0.00398 0.00534 -0.00503 34 2S -0.03887 0.01871 -0.01542 0.01367 -0.00719 35 5 C 1S -0.00005 -0.00788 -0.00396 0.00293 -0.00500 36 2S 0.01832 0.03101 0.01650 -0.00685 0.00909 37 2PX -0.07127 -0.07284 -0.02072 -0.00965 -0.00189 38 2PY -0.09352 -0.04644 -0.02894 0.00452 -0.00671 39 2PZ 0.00995 0.00564 0.00279 0.00677 0.00187 40 3S -0.00173 0.02630 0.01131 -0.02163 0.00947 41 3PX -0.00815 -0.02835 -0.01675 -0.01369 -0.00170 42 3PY -0.02513 -0.02066 -0.00383 0.01192 -0.00215 43 3PZ -0.01063 0.00134 0.00624 0.00811 0.00136 44 4XX 0.01150 0.00189 0.00471 0.00108 0.00021 45 4YY -0.00765 -0.00199 -0.00409 -0.00105 -0.00036 46 4ZZ -0.00245 -0.00198 -0.00213 0.00002 -0.00017 47 4XY 0.00735 0.00359 -0.00398 -0.00198 -0.00035 48 4XZ -0.00501 0.00015 -0.00332 -0.00829 -0.00005 49 4YZ 0.00179 -0.00040 0.00022 -0.00202 0.00037 50 6 H 1S -0.05664 -0.01417 -0.01642 0.00032 -0.00176 51 2S -0.06689 -0.01834 -0.02483 0.00777 -0.00459 52 7 H 1S -0.01480 -0.00763 -0.01218 -0.01696 0.00244 53 2S -0.01213 -0.01151 -0.02573 -0.03165 -0.00027 54 8 C 1S 0.00656 -0.00213 -0.00266 0.00118 -0.00209 55 2S -0.01369 0.00275 0.00506 -0.00212 0.00404 56 2PX -0.03794 -0.01211 -0.00763 0.00885 0.01115 57 2PY 0.02946 0.01164 -0.01289 -0.01312 0.00255 58 2PZ -0.02220 -0.00156 -0.01507 -0.03091 0.00098 59 3S -0.01887 0.00972 0.01360 -0.00904 0.00637 60 3PX -0.01846 -0.00283 -0.00278 0.00279 0.00555 61 3PY 0.01561 0.00845 -0.00649 -0.00298 0.00094 62 3PZ -0.00984 -0.00207 -0.00475 -0.01258 0.00075 63 4XX 0.00276 -0.00189 -0.00137 -0.00279 0.00029 64 4YY -0.00260 0.00080 0.00035 0.00095 -0.00017 65 4ZZ 0.00106 0.00052 0.00125 0.00166 -0.00034 66 4XY -0.00219 -0.00044 0.00210 0.00463 0.00030 67 4XZ 0.00117 -0.00200 0.00413 0.00759 0.00001 68 4YZ 0.00291 -0.00007 0.00091 0.00093 -0.00003 69 9 H 1S 0.01733 -0.00135 0.02315 0.03255 -0.00198 70 2S 0.01904 -0.00842 0.02887 0.04957 -0.00232 71 10 H 1S -0.03339 -0.00228 0.00268 -0.00108 -0.00003 72 2S -0.02662 0.00140 -0.00358 0.00481 -0.00202 73 11 H 1S 0.01858 0.01022 -0.01377 -0.03715 -0.00179 74 2S 0.02098 0.00809 -0.02518 -0.05275 -0.00258 75 12 O 1S 0.01400 0.00056 0.00106 -0.00419 -0.00087 76 2S -0.02426 -0.00156 -0.00043 0.00694 0.00200 77 2PX 0.06016 0.02843 0.00792 -0.01425 -0.00444 78 2PY 0.13945 0.00680 0.05281 0.02444 0.00541 79 2PZ -0.05857 -0.00535 0.03414 -0.02772 0.00563 80 3S -0.08510 -0.02149 0.00042 0.04420 -0.00031 81 3PX 0.03672 0.01834 0.00289 -0.01310 -0.00202 82 3PY 0.10053 0.00613 0.04165 0.02720 0.00346 83 3PZ -0.04888 -0.00509 0.02645 -0.01684 0.00345 84 4XX 0.00594 0.00440 -0.00024 -0.00301 0.00006 85 4YY 0.00842 -0.00047 0.00220 0.00074 0.00027 86 4ZZ -0.00120 -0.00019 0.00014 -0.00247 0.00018 87 4XY 0.00611 0.00123 0.00083 -0.00037 -0.00025 88 4XZ -0.00055 -0.00039 0.00038 -0.00117 -0.00014 89 4YZ -0.00001 -0.00030 0.00246 -0.00095 0.00044 90 13 H 1S 0.05602 0.02075 0.01368 -0.00763 -0.00048 91 2S 0.04030 0.02012 0.00211 -0.01668 -0.00041 11 12 13 14 15 11 4YY 0.00123 12 4ZZ 0.00036 0.00078 13 4XY -0.00006 0.00005 0.00081 14 4XZ -0.00037 0.00015 -0.00008 0.00072 15 4YZ -0.00062 0.00005 0.00004 0.00004 0.00084 16 2 H 1S 0.01119 -0.00047 0.00044 -0.00145 -0.01181 17 2S 0.01176 0.00228 -0.00044 -0.00211 -0.00953 18 3 C 1S 0.00174 0.00131 0.00380 -0.00329 0.00093 19 2S -0.00474 -0.00315 -0.00734 0.00647 -0.00113 20 2PX -0.00368 -0.00246 -0.00744 0.00637 -0.00326 21 2PY 0.01131 0.00134 -0.00549 -0.00572 -0.00355 22 2PZ -0.00149 -0.01019 -0.00574 -0.00744 0.00383 23 3S -0.00404 -0.00190 -0.00711 0.00565 0.00036 24 3PX -0.00170 -0.00059 -0.00124 0.00173 -0.00054 25 3PY 0.00390 -0.00144 -0.00303 -0.00352 -0.00073 26 3PZ 0.00170 -0.00550 -0.00398 -0.00617 0.00188 27 4XX -0.00065 -0.00028 0.00050 -0.00003 0.00035 28 4YY 0.00072 0.00048 -0.00005 0.00006 -0.00048 29 4ZZ 0.00046 0.00002 -0.00002 -0.00039 -0.00004 30 4XY -0.00001 -0.00002 0.00014 -0.00031 0.00039 31 4XZ 0.00006 -0.00043 -0.00033 -0.00015 -0.00005 32 4YZ -0.00045 -0.00007 0.00040 -0.00011 0.00044 33 4 H 1S 0.00631 0.00311 -0.00462 0.00173 -0.00484 34 2S 0.00859 0.00377 -0.00291 -0.00013 -0.00565 35 5 C 1S 0.00071 0.00150 -0.00454 0.00041 -0.00038 36 2S -0.00226 -0.00361 0.00907 -0.00096 0.00092 37 2PX 0.00376 0.00653 -0.00813 0.00400 -0.00109 38 2PY 0.00769 0.00310 0.00190 -0.00090 -0.00161 39 2PZ -0.00332 0.00005 -0.00039 0.01027 0.00543 40 3S -0.00407 -0.00319 0.00969 -0.00039 0.00269 41 3PX 0.00229 0.00326 -0.00291 0.00244 -0.00197 42 3PY 0.00286 0.00061 0.00041 -0.00072 -0.00059 43 3PZ -0.00066 -0.00022 -0.00038 0.00310 0.00203 44 4XX -0.00045 -0.00047 -0.00021 0.00003 -0.00007 45 4YY 0.00062 0.00022 -0.00008 -0.00045 -0.00041 46 4ZZ 0.00001 0.00033 -0.00003 0.00052 0.00028 47 4XY 0.00000 -0.00009 0.00065 0.00029 -0.00017 48 4XZ -0.00019 0.00026 0.00026 0.00061 0.00013 49 4YZ -0.00062 0.00011 -0.00035 0.00052 0.00039 50 6 H 1S 0.00587 0.00039 0.00429 -0.00508 -0.00331 51 2S 0.00786 0.00131 0.00138 -0.00522 -0.00456 52 7 H 1S -0.00180 0.00137 0.00180 0.00752 0.00333 53 2S -0.00229 0.00278 -0.00026 0.00835 0.00308 54 8 C 1S 0.00097 0.00016 -0.00110 0.00033 -0.00110 55 2S -0.00184 -0.00042 0.00215 -0.00058 0.00200 56 2PX -0.00444 -0.00141 0.00379 0.00002 0.00387 57 2PY -0.00146 -0.00043 0.00061 -0.00057 0.00104 58 2PZ -0.00021 -0.00004 -0.00031 -0.00056 -0.00024 59 3S -0.00387 -0.00135 0.00416 -0.00162 0.00363 60 3PX -0.00229 -0.00083 0.00261 -0.00056 0.00205 61 3PY -0.00028 -0.00034 0.00080 -0.00086 0.00026 62 3PZ -0.00030 -0.00010 -0.00032 -0.00024 0.00006 63 4XX -0.00035 -0.00010 -0.00011 0.00028 0.00005 64 4YY 0.00026 0.00006 -0.00006 -0.00013 -0.00011 65 4ZZ 0.00015 0.00003 -0.00005 -0.00004 -0.00006 66 4XY 0.00007 -0.00012 -0.00008 -0.00013 0.00007 67 4XZ 0.00011 -0.00030 -0.00023 -0.00029 0.00008 68 4YZ -0.00006 -0.00011 -0.00008 -0.00008 0.00006 69 9 H 1S 0.00089 -0.00056 -0.00075 -0.00058 -0.00001 70 2S 0.00161 -0.00128 -0.00199 -0.00136 -0.00028 71 10 H 1S 0.00084 0.00042 0.00040 -0.00025 -0.00034 72 2S 0.00266 0.00094 -0.00022 -0.00035 -0.00175 73 11 H 1S -0.00024 0.00072 -0.00018 0.00039 -0.00058 74 2S -0.00044 0.00147 -0.00013 0.00175 -0.00115 75 12 O 1S 0.00005 0.00015 0.00119 0.00083 -0.00055 76 2S -0.00024 -0.00008 -0.00261 -0.00152 0.00097 77 2PX 0.00212 0.00030 0.00439 0.00281 -0.00145 78 2PY -0.00322 -0.00052 0.00009 -0.00059 -0.00157 79 2PZ 0.00143 -0.00141 -0.00257 -0.00174 -0.00235 80 3S 0.00136 -0.00064 -0.00583 -0.00308 0.00289 81 3PX 0.00083 -0.00001 0.00274 0.00152 -0.00099 82 3PY -0.00241 -0.00084 -0.00025 -0.00053 -0.00062 83 3PZ 0.00155 -0.00125 -0.00196 -0.00200 -0.00188 84 4XX -0.00015 -0.00008 0.00049 0.00005 -0.00008 85 4YY -0.00008 0.00004 0.00010 -0.00004 -0.00022 86 4ZZ -0.00007 0.00001 -0.00006 0.00020 -0.00002 87 4XY 0.00005 0.00007 0.00006 0.00023 -0.00011 88 4XZ 0.00014 0.00005 -0.00004 0.00001 -0.00012 89 4YZ -0.00008 -0.00006 -0.00009 0.00007 -0.00003 90 13 H 1S 0.00022 -0.00006 0.00226 0.00102 -0.00106 91 2S -0.00036 0.00001 0.00283 0.00109 -0.00081 16 17 18 19 20 16 2 H 1S 0.21564 17 2S 0.17053 0.16115 18 3 C 1S 0.01315 0.01718 2.05311 19 2S -0.03102 -0.03864 -0.06481 0.32962 20 2PX -0.02437 -0.03528 -0.00584 0.00373 0.41243 21 2PY 0.02845 0.07042 0.00001 -0.00676 -0.00480 22 2PZ -0.01863 -0.04318 -0.00001 0.00050 0.01409 23 3S -0.04465 -0.04177 -0.15820 0.25178 0.02558 24 3PX -0.02059 -0.01876 0.00378 -0.01112 0.12895 25 3PY 0.00512 0.01722 -0.00724 0.01989 -0.02002 26 3PZ -0.00530 -0.00812 0.00491 -0.01537 -0.00648 27 4XX -0.00515 -0.00727 -0.01673 -0.00354 -0.00275 28 4YY 0.00644 0.00847 -0.01768 -0.00291 -0.00026 29 4ZZ 0.00299 0.00355 -0.01350 -0.01147 0.00000 30 4XY -0.00455 -0.00247 -0.00055 0.00086 -0.01251 31 4XZ 0.00132 -0.00035 -0.00084 0.00205 0.00541 32 4YZ -0.00474 -0.00540 0.00424 -0.00874 -0.00176 33 4 H 1S 0.03009 0.05810 -0.05858 0.11115 0.01393 34 2S 0.06029 0.08723 -0.01015 0.02249 0.01862 35 5 C 1S 0.01042 0.01480 -0.00453 0.00867 0.01412 36 2S -0.02608 -0.03188 0.01046 -0.02120 -0.03670 37 2PX 0.03954 0.07336 -0.01592 0.03550 0.05207 38 2PY 0.02489 0.05968 -0.00105 0.00060 0.01178 39 2PZ -0.01683 -0.03286 -0.00581 0.01325 0.01538 40 3S -0.04843 -0.05291 0.01037 -0.01604 -0.06086 41 3PX 0.03617 0.04535 -0.00570 0.01249 0.02988 42 3PY 0.00948 0.02001 -0.00015 -0.00169 0.01684 43 3PZ -0.00744 -0.00676 -0.00237 0.00583 -0.00456 44 4XX -0.00221 -0.00516 -0.00153 0.00305 0.00680 45 4YY 0.00545 0.00824 0.00070 -0.00153 -0.00291 46 4ZZ 0.00003 -0.00021 -0.00033 0.00068 0.00036 47 4XY 0.00406 0.00022 0.00103 -0.00222 -0.00220 48 4XZ -0.00306 -0.00131 -0.00065 0.00132 0.00461 49 4YZ -0.00378 -0.00512 -0.00125 0.00269 0.00407 50 6 H 1S 0.02505 0.05065 0.00785 -0.01737 -0.02463 51 2S 0.05035 0.08010 0.00618 -0.01455 -0.02596 52 7 H 1S -0.01256 -0.01472 -0.00521 0.01199 0.02125 53 2S -0.01091 -0.01562 -0.00890 0.01898 0.04563 54 8 C 1S 0.00757 0.00601 0.01278 -0.02473 0.05954 55 2S -0.01521 -0.01254 -0.02335 0.04186 -0.11952 56 2PX -0.02843 -0.03609 -0.06621 0.14151 -0.25980 57 2PY 0.00060 -0.01690 -0.02878 0.06037 -0.11552 58 2PZ -0.00535 0.00327 0.00512 -0.01037 0.01594 59 3S -0.04334 -0.04068 -0.00606 0.02479 -0.13742 60 3PX -0.01676 -0.02051 -0.01897 0.05161 -0.12733 61 3PY 0.00479 -0.00425 -0.00697 0.01550 -0.05826 62 3PZ -0.00491 -0.00107 0.00109 -0.00084 0.00641 63 4XX -0.00090 -0.00238 -0.00556 0.00989 -0.00189 64 4YY 0.00077 0.00218 0.00085 -0.00273 0.00207 65 4ZZ 0.00069 0.00086 0.00249 -0.00562 0.00679 66 4XY -0.00062 -0.00019 -0.00404 0.00743 -0.00913 67 4XZ 0.00023 -0.00020 0.00078 -0.00141 0.00143 68 4YZ -0.00024 -0.00129 0.00052 -0.00086 0.00111 69 9 H 1S 0.00406 0.00264 0.00801 -0.02096 0.02831 70 2S 0.00888 0.00631 0.01134 -0.02380 0.04591 71 10 H 1S -0.00252 0.01320 0.00843 -0.02074 0.01776 72 2S 0.01711 0.03117 0.01045 -0.02539 0.03059 73 11 H 1S 0.00320 0.00152 0.00762 -0.01994 0.03162 74 2S 0.00723 0.00408 0.01059 -0.02158 0.06049 75 12 O 1S 0.00406 -0.00148 0.00147 -0.00279 -0.00311 76 2S -0.00835 0.00259 -0.00351 0.00709 0.00759 77 2PX 0.01070 0.00373 0.00606 -0.01297 -0.01165 78 2PY 0.00129 -0.03041 -0.00227 0.00783 0.00201 79 2PZ -0.00531 0.04150 -0.00263 0.00644 0.00696 80 3S -0.01775 0.00521 -0.00718 0.01180 0.01881 81 3PX 0.00590 0.00083 0.00364 -0.00757 -0.00611 82 3PY -0.00268 -0.02770 -0.00191 0.00542 0.00151 83 3PZ -0.00505 0.03180 -0.00159 0.00352 0.00705 84 4XX -0.00034 -0.00182 0.00097 -0.00191 -0.00265 85 4YY 0.00155 -0.00022 -0.00015 0.00061 0.00060 86 4ZZ -0.00022 0.00068 -0.00025 0.00068 0.00136 87 4XY 0.00135 0.00016 0.00004 -0.00002 0.00045 88 4XZ 0.00041 0.00150 -0.00022 0.00037 0.00102 89 4YZ -0.00093 0.00040 -0.00043 0.00093 0.00141 90 13 H 1S 0.00374 -0.00372 0.00317 -0.00606 -0.00803 91 2S 0.00169 -0.00687 0.00408 -0.00807 -0.01147 21 22 23 24 25 21 2PY 0.39130 22 2PZ -0.03768 0.35211 23 3S 0.02896 -0.00764 0.21259 24 3PX -0.01170 -0.00745 -0.00243 0.04625 25 3PY 0.14793 0.04030 0.02493 -0.01203 0.06890 26 3PZ 0.04518 0.20338 -0.01041 -0.00897 0.04937 27 4XX -0.01294 0.00342 -0.00331 0.00044 -0.00467 28 4YY 0.01297 -0.01278 -0.00056 -0.00033 0.00311 29 4ZZ 0.00724 0.00454 -0.00728 -0.00031 0.00277 30 4XY 0.00473 0.00248 0.00030 -0.00362 0.00352 31 4XZ 0.00153 0.01066 0.00199 0.00091 0.00225 32 4YZ -0.01120 0.00420 -0.00738 0.00026 -0.00426 33 4 H 1S 0.23047 -0.13216 0.10734 -0.00340 0.07714 34 2S 0.21343 -0.11764 0.03298 0.00065 0.06607 35 5 C 1S 0.00438 0.00493 0.01177 0.00250 0.00336 36 2S -0.00679 -0.01116 -0.02658 -0.00564 -0.00668 37 2PX -0.00950 0.00083 0.03560 -0.00847 -0.01765 38 2PY -0.01355 0.01564 -0.00371 0.01364 -0.00843 39 2PZ -0.00301 -0.02034 0.03971 -0.00787 -0.01159 40 3S -0.05452 -0.01060 -0.02540 -0.00788 -0.02107 41 3PX -0.00877 -0.02001 0.00740 -0.00309 -0.01408 42 3PY -0.00012 0.02388 -0.00235 0.00600 -0.00016 43 3PZ 0.00893 0.00136 0.01519 -0.00437 0.00176 44 4XX 0.00022 0.00471 0.00119 0.00170 0.00138 45 4YY -0.00013 -0.00093 -0.00165 0.00034 -0.00025 46 4ZZ -0.00133 -0.00265 0.00227 -0.00121 -0.00163 47 4XY -0.00320 -0.00726 -0.00232 -0.00008 -0.00212 48 4XZ -0.00640 -0.00937 0.00177 0.00298 -0.00442 49 4YZ -0.00260 -0.00198 0.00426 -0.00034 -0.00179 50 6 H 1S 0.00047 0.00888 -0.03017 0.00701 0.00096 51 2S 0.02458 0.00531 -0.02394 0.00576 0.01089 52 7 H 1S -0.02502 -0.03625 0.02684 -0.00239 -0.02497 53 2S -0.03333 -0.05657 0.03738 0.00411 -0.03135 54 8 C 1S 0.02899 -0.00655 0.00470 0.00846 0.00362 55 2S -0.05695 0.01260 0.00320 -0.02813 -0.01139 56 2PX -0.12340 0.02072 0.08848 -0.08435 -0.01275 57 2PY -0.03490 0.02381 0.05327 -0.04173 -0.01976 58 2PZ 0.02171 0.02837 -0.01525 0.00923 0.01068 59 3S -0.09022 0.02694 -0.01470 -0.02748 -0.01989 60 3PX -0.06735 0.01358 0.02764 -0.03922 -0.00914 61 3PY -0.01431 0.01275 0.01383 -0.01980 -0.00849 62 3PZ 0.00947 0.01703 -0.00421 0.00317 0.00579 63 4XX -0.00899 0.00167 0.00748 -0.00102 -0.00298 64 4YY 0.00878 -0.00116 -0.00211 0.00088 0.00340 65 4ZZ 0.00328 -0.00104 -0.00376 0.00227 0.00047 66 4XY 0.00414 0.00164 0.00586 -0.00346 0.00348 67 4XZ 0.00153 0.01012 -0.00110 -0.00009 0.00247 68 4YZ -0.00150 0.00448 -0.00004 0.00009 -0.00095 69 9 H 1S 0.00651 0.00953 -0.01757 0.00970 0.00155 70 2S 0.02687 0.04006 -0.01340 0.01084 0.01333 71 10 H 1S 0.02563 -0.01219 -0.03164 0.01313 0.01711 72 2S 0.06238 -0.02914 -0.02577 0.01271 0.02589 73 11 H 1S -0.00021 -0.00301 -0.01772 0.01477 -0.01593 74 2S -0.01254 -0.02993 -0.01346 0.02212 -0.02545 75 12 O 1S -0.00467 -0.01197 -0.01047 -0.00053 -0.00223 76 2S 0.00740 0.02457 0.02088 0.00084 0.00368 77 2PX -0.01376 -0.03832 -0.03545 0.00384 -0.00748 78 2PY 0.02057 0.01686 -0.02702 -0.03385 0.01069 79 2PZ 0.00315 0.02623 -0.01385 0.01857 0.00526 80 3S 0.03988 0.08026 0.04794 0.00796 0.02430 81 3PX -0.01239 -0.02621 -0.02098 0.00329 -0.00653 82 3PY 0.02385 0.02200 -0.01598 -0.02402 0.01358 83 3PZ 0.00608 0.02711 -0.01141 0.01681 0.00724 84 4XX -0.00236 -0.00535 -0.00305 0.00002 -0.00132 85 4YY -0.00006 0.00022 -0.00218 -0.00199 -0.00015 86 4ZZ -0.00182 -0.00149 0.00024 0.00079 -0.00109 87 4XY -0.00045 -0.00202 -0.00153 -0.00041 -0.00035 88 4XZ -0.00087 -0.00012 -0.00073 0.00084 -0.00028 89 4YZ 0.00016 0.00106 -0.00016 0.00019 -0.00003 90 13 H 1S -0.00487 -0.01981 -0.02330 -0.00377 -0.00307 91 2S -0.01223 -0.03342 -0.02042 -0.00141 -0.00767 26 27 28 29 30 26 3PZ 0.13316 27 4XX -0.00008 0.00138 28 4YY -0.00530 -0.00071 0.00132 29 4ZZ 0.00452 -0.00011 0.00039 0.00078 30 4XY 0.00290 0.00000 0.00006 0.00007 0.00089 31 4XZ 0.00706 -0.00005 -0.00035 0.00018 -0.00002 32 4YZ 0.00118 0.00072 -0.00064 0.00008 0.00001 33 4 H 1S -0.04480 -0.01088 0.01187 -0.00076 0.00150 34 2S -0.03456 -0.01061 0.01235 0.00221 0.00066 35 5 C 1S 0.00377 -0.00209 0.00091 0.00023 -0.00102 36 2S -0.00706 0.00426 -0.00184 -0.00060 0.00220 37 2PX -0.00135 -0.01090 0.00462 0.00129 -0.00399 38 2PY 0.01600 -0.00315 0.00134 0.00077 -0.00087 39 2PZ -0.02095 -0.00123 0.00029 0.00048 0.00015 40 3S -0.01463 0.00611 -0.00344 -0.00184 0.00313 41 3PX -0.01541 -0.00477 0.00269 0.00031 -0.00300 42 3PY 0.01691 -0.00133 -0.00001 0.00078 -0.00060 43 3PZ 0.00204 -0.00085 0.00020 0.00046 0.00079 44 4XX 0.00176 0.00034 -0.00037 -0.00013 -0.00008 45 4YY 0.00099 -0.00026 0.00026 0.00007 -0.00010 46 4ZZ -0.00243 -0.00030 0.00017 0.00005 -0.00007 47 4XY -0.00552 0.00043 0.00005 -0.00013 -0.00011 48 4XZ -0.00652 0.00016 0.00006 -0.00032 -0.00026 49 4YZ -0.00261 -0.00010 -0.00005 -0.00010 -0.00014 50 6 H 1S 0.01665 -0.00018 0.00070 0.00039 0.00044 51 2S 0.02103 -0.00245 0.00256 0.00110 0.00013 52 7 H 1S -0.03136 -0.00158 0.00082 -0.00034 -0.00096 53 2S -0.04727 -0.00211 0.00149 -0.00092 -0.00241 54 8 C 1S -0.00040 -0.00543 0.00116 0.00173 -0.00384 55 2S 0.00136 0.00911 -0.00294 -0.00376 0.00713 56 2PX -0.00776 -0.00014 -0.00319 -0.00584 0.00946 57 2PY 0.00562 0.00806 -0.00891 -0.00343 -0.00584 58 2PZ -0.00375 -0.00133 0.00219 -0.00013 -0.00140 59 3S 0.00569 0.01158 -0.00533 -0.00412 0.00801 60 3PX -0.00217 0.00064 -0.00204 -0.00255 0.00458 61 3PY 0.00496 0.00406 -0.00415 -0.00118 -0.00264 62 3PZ 0.00005 -0.00072 0.00089 -0.00012 -0.00047 63 4XX -0.00106 0.00023 -0.00049 -0.00045 -0.00031 64 4YY 0.00009 -0.00040 0.00055 0.00022 0.00019 65 4ZZ 0.00089 0.00001 0.00010 0.00026 -0.00006 66 4XY 0.00217 -0.00039 0.00013 -0.00006 0.00058 67 4XZ 0.00733 -0.00010 -0.00022 0.00030 0.00031 68 4YZ 0.00265 0.00045 -0.00055 0.00002 -0.00040 69 9 H 1S 0.02286 0.00308 -0.00138 0.00117 0.00189 70 2S 0.04203 0.00026 -0.00125 0.00249 0.00072 71 10 H 1S -0.00781 -0.00258 0.00581 0.00074 0.00581 72 2S -0.01134 -0.00537 0.00723 0.00181 0.00360 73 11 H 1S -0.01043 0.00663 -0.00277 -0.00113 -0.00503 74 2S -0.02916 0.00409 -0.00158 -0.00114 -0.00683 75 12 O 1S -0.01136 0.00067 0.00015 -0.00032 -0.00019 76 2S 0.02180 -0.00153 -0.00035 0.00053 0.00026 77 2PX -0.03098 0.00283 -0.00025 -0.00098 0.00031 78 2PY -0.00868 -0.00149 -0.00003 0.00042 0.00003 79 2PZ 0.03275 -0.00097 -0.00037 -0.00034 0.00011 80 3S 0.06807 -0.00316 -0.00085 0.00226 0.00132 81 3PX -0.02082 0.00199 -0.00023 -0.00080 0.00002 82 3PY 0.00117 -0.00087 -0.00030 0.00061 0.00046 83 3PZ 0.03075 -0.00050 -0.00050 -0.00013 0.00023 84 4XX -0.00392 0.00046 -0.00008 -0.00017 0.00005 85 4YY -0.00126 -0.00015 0.00005 0.00000 -0.00009 86 4ZZ -0.00096 -0.00001 0.00001 -0.00008 -0.00009 87 4XY -0.00210 0.00003 0.00004 -0.00004 -0.00005 88 4XZ -0.00001 -0.00001 0.00000 -0.00004 -0.00005 89 4YZ 0.00078 -0.00011 -0.00002 -0.00001 -0.00002 90 13 H 1S -0.01836 0.00138 -0.00022 -0.00058 0.00023 91 2S -0.02656 0.00202 -0.00005 -0.00094 0.00004 31 32 33 34 35 31 4XZ 0.00084 32 4YZ 0.00005 0.00078 33 4 H 1S -0.00175 -0.01171 0.21687 34 2S -0.00192 -0.00950 0.17561 0.16495 35 5 C 1S 0.00044 -0.00118 0.00803 0.00650 2.04955 36 2S -0.00089 0.00226 -0.01697 -0.01403 -0.05801 37 2PX -0.00030 -0.00402 0.02952 0.04122 0.00931 38 2PY 0.00096 -0.00146 0.00047 0.01922 -0.01223 39 2PZ 0.00075 -0.00009 0.00834 -0.00304 -0.00589 40 3S -0.00200 0.00379 -0.04418 -0.04332 -0.16708 41 3PX -0.00065 -0.00201 0.01653 0.02372 0.00412 42 3PY 0.00134 -0.00044 -0.00311 0.00496 -0.01272 43 3PZ 0.00053 -0.00021 0.00614 0.00294 -0.00709 44 4XX 0.00027 0.00008 -0.00101 -0.00271 -0.01507 45 4YY -0.00011 -0.00015 0.00065 0.00268 -0.01675 46 4ZZ -0.00005 -0.00008 0.00088 0.00067 -0.01735 47 4XY -0.00018 0.00009 -0.00072 -0.00077 -0.00038 48 4XZ -0.00034 0.00006 -0.00005 -0.00028 -0.00121 49 4YZ -0.00007 0.00002 0.00008 -0.00152 0.00062 50 6 H 1S -0.00015 -0.00036 -0.00373 0.01495 -0.05484 51 2S 0.00001 -0.00193 0.01578 0.03582 -0.00713 52 7 H 1S -0.00066 -0.00020 0.00476 0.00166 -0.05383 53 2S -0.00128 -0.00072 0.01117 0.00447 -0.00629 54 8 C 1S 0.00094 -0.00054 0.01230 0.01620 0.00251 55 2S -0.00185 0.00122 -0.02728 -0.03275 -0.00583 56 2PX -0.00275 0.00055 -0.03342 -0.07132 -0.01159 57 2PY -0.00160 0.00240 -0.03193 -0.05871 -0.00285 58 2PZ -0.01123 -0.00397 0.01282 0.02103 -0.00096 59 3S -0.00226 0.00367 -0.06181 -0.06514 -0.01179 60 3PX -0.00152 0.00112 -0.02855 -0.04235 -0.00705 61 3PY -0.00067 0.00146 -0.01919 -0.02814 -0.00271 62 3PZ -0.00511 -0.00187 0.00578 0.00843 -0.00044 63 4XX -0.00001 0.00004 -0.00254 -0.00509 0.00034 64 4YY -0.00037 -0.00038 0.00535 0.00613 -0.00006 65 4ZZ 0.00049 0.00015 0.00016 0.00156 0.00015 66 4XY 0.00028 -0.00022 0.00417 0.00180 -0.00017 67 4XZ 0.00082 0.00016 -0.00275 -0.00192 0.00039 68 4YZ 0.00027 0.00027 -0.00369 -0.00377 0.00008 69 9 H 1S 0.00798 0.00253 -0.01193 -0.00543 0.00256 70 2S 0.00853 0.00181 -0.00859 -0.00116 0.00468 71 10 H 1S -0.00372 -0.00295 0.02786 0.04207 -0.00100 72 2S -0.00300 -0.00400 0.05194 0.06452 0.00134 73 11 H 1S -0.00444 0.00030 -0.01125 -0.00603 0.00114 74 2S -0.00448 0.00015 -0.00732 -0.00204 0.00255 75 12 O 1S -0.00053 0.00019 -0.00096 -0.00106 0.00368 76 2S 0.00098 -0.00039 0.00122 0.00105 -0.00848 77 2PX -0.00093 0.00095 -0.00566 -0.00491 0.04185 78 2PY -0.00020 0.00000 0.00562 -0.00312 -0.04523 79 2PZ -0.00018 -0.00003 -0.00337 0.01004 -0.02817 80 3S 0.00396 -0.00120 0.00675 0.00678 0.02376 81 3PX -0.00078 0.00068 -0.00487 -0.00453 0.01813 82 3PY 0.00049 0.00001 0.00502 -0.00307 -0.02351 83 3PZ 0.00024 0.00000 -0.00333 0.00731 -0.01449 84 4XX -0.00023 0.00019 -0.00123 -0.00151 -0.00090 85 4YY -0.00006 -0.00003 0.00025 0.00018 -0.00539 86 4ZZ -0.00008 0.00001 -0.00023 -0.00004 -0.00129 87 4XY -0.00005 0.00000 0.00024 -0.00001 0.00425 88 4XZ -0.00002 -0.00001 -0.00019 0.00016 0.00240 89 4YZ 0.00000 -0.00001 0.00012 0.00034 -0.00411 90 13 H 1S -0.00076 0.00062 -0.00267 -0.00382 0.00910 91 2S -0.00143 0.00076 -0.00342 -0.00484 0.00403 36 37 38 39 40 36 2S 0.32074 37 2PX -0.02095 0.37565 38 2PY 0.01665 0.04149 0.37783 39 2PZ 0.00851 0.03371 -0.03094 0.40890 40 3S 0.26579 -0.06248 0.03665 0.01560 0.25580 41 3PX -0.00208 0.17487 0.01819 0.01206 -0.02194 42 3PY 0.02590 0.03339 0.14155 -0.01746 0.02155 43 3PZ 0.01251 0.01708 -0.01319 0.14549 0.01158 44 4XX -0.00587 -0.00867 -0.01494 -0.00197 -0.00519 45 4YY -0.00277 0.00415 0.00803 -0.01549 -0.00193 46 4ZZ -0.00148 0.00899 0.00871 0.01702 0.00003 47 4XY 0.00024 -0.01654 0.00519 0.00959 0.00407 48 4XZ 0.00203 -0.00143 0.00939 0.01082 0.00487 49 4YZ -0.00117 0.01000 -0.01620 0.01212 -0.00331 50 6 H 1S 0.10829 -0.00577 0.21957 -0.16172 0.10137 51 2S 0.02266 0.00368 0.19104 -0.15714 0.02281 52 7 H 1S 0.10528 0.09533 0.05567 0.24948 0.09055 53 2S 0.02012 0.09217 0.03837 0.23354 0.01655 54 8 C 1S -0.00646 0.01114 0.00334 0.00169 -0.00958 55 2S 0.01299 -0.02379 -0.00809 -0.00161 0.02380 56 2PX 0.02657 -0.04662 -0.01397 -0.00639 0.07194 57 2PY 0.00784 -0.00786 0.00135 -0.00579 0.00563 58 2PZ 0.00130 -0.00080 -0.00541 0.00237 0.01264 59 3S 0.02966 -0.07275 -0.01301 -0.02373 0.05081 60 3PX 0.01774 -0.03602 -0.00514 -0.01343 0.04156 61 3PY 0.00723 -0.01392 0.00188 -0.01031 0.00599 62 3PZ 0.00070 0.00333 -0.00566 0.00103 0.00573 63 4XX -0.00075 0.00220 0.00107 0.00016 0.00034 64 4YY -0.00005 -0.00060 -0.00077 0.00012 -0.00051 65 4ZZ -0.00060 0.00037 0.00024 0.00023 -0.00211 66 4XY 0.00054 -0.00170 -0.00071 -0.00062 0.00100 67 4XZ -0.00079 0.00062 0.00077 -0.00104 -0.00151 68 4YZ -0.00022 0.00044 0.00048 -0.00038 -0.00113 69 9 H 1S -0.00535 0.00604 0.00547 -0.00302 -0.02057 70 2S -0.01008 0.01596 0.00932 -0.00619 -0.02716 71 10 H 1S 0.00125 -0.00679 -0.00649 0.00265 0.00851 72 2S -0.00309 0.00266 -0.00090 0.00100 -0.00344 73 11 H 1S -0.00272 0.01037 0.00303 0.00301 -0.01220 74 2S -0.00632 0.02200 0.00753 0.00850 -0.01400 75 12 O 1S -0.00324 -0.02283 0.02146 0.01339 0.02706 76 2S 0.00675 0.05560 -0.05898 -0.03536 -0.06936 77 2PX -0.08417 -0.13646 0.13454 0.08131 -0.05987 78 2PY 0.10035 0.15648 -0.16239 -0.10399 0.04260 79 2PZ 0.05972 0.09003 -0.09847 -0.06161 0.04114 80 3S -0.04928 0.03408 0.00130 -0.00639 -0.11613 81 3PX -0.03791 -0.08028 0.06096 0.03733 -0.02435 82 3PY 0.05496 0.08777 -0.11594 -0.05735 0.01988 83 3PZ 0.03183 0.04705 -0.05151 -0.06201 0.02300 84 4XX -0.00006 -0.01276 -0.00281 -0.00075 -0.00097 85 4YY 0.00941 0.01303 -0.00470 -0.00944 0.00581 86 4ZZ 0.00183 0.00374 -0.00418 0.00434 0.00272 87 4XY -0.00720 -0.00259 0.00161 0.00438 -0.00696 88 4XZ -0.00390 -0.00043 0.00405 -0.00207 -0.00295 89 4YZ 0.00744 0.00958 -0.00684 0.00045 0.00446 90 13 H 1S -0.01817 -0.03956 0.01427 0.01016 -0.03197 91 2S -0.00554 -0.05683 0.01109 0.01111 0.00212 41 42 43 44 45 41 3PX 0.09161 42 3PY 0.01419 0.05970 43 3PZ 0.00475 -0.00815 0.05882 44 4XX -0.00267 -0.00551 -0.00072 0.00197 45 4YY 0.00075 0.00231 -0.00374 -0.00066 0.00197 46 4ZZ 0.00358 0.00399 0.00420 -0.00073 -0.00064 47 4XY -0.00623 0.00055 0.00147 -0.00009 -0.00074 48 4XZ -0.00016 0.00176 0.00444 -0.00054 0.00014 49 4YZ 0.00338 -0.00487 0.00317 0.00007 -0.00081 50 6 H 1S -0.00026 0.08657 -0.04908 -0.00944 0.01188 51 2S 0.00069 0.06765 -0.04251 -0.00810 0.01467 52 7 H 1S 0.04335 0.02837 0.08607 -0.00815 -0.00859 53 2S 0.03795 0.01860 0.07142 -0.00738 -0.00862 54 8 C 1S 0.00524 0.00250 -0.00039 0.00031 -0.00001 55 2S -0.01316 -0.00644 0.00109 -0.00070 -0.00023 56 2PX -0.03326 -0.01872 0.00424 -0.00183 0.00035 57 2PY 0.00603 0.00236 -0.00490 -0.00104 0.00072 58 2PZ -0.00226 -0.00944 -0.00173 -0.00023 -0.00002 59 3S -0.03667 -0.01096 -0.00485 0.00068 -0.00012 60 3PX -0.02159 -0.00898 -0.00120 -0.00054 0.00042 61 3PY -0.00145 0.00140 -0.00457 -0.00045 0.00073 62 3PZ 0.00044 -0.00496 -0.00110 0.00009 -0.00034 63 4XX 0.00121 0.00032 -0.00020 0.00000 0.00003 64 4YY -0.00053 -0.00055 0.00016 0.00000 -0.00002 65 4ZZ 0.00033 0.00069 0.00006 0.00007 -0.00003 66 4XY -0.00156 -0.00042 0.00045 0.00002 0.00000 67 4XZ -0.00055 0.00117 0.00017 0.00016 -0.00001 68 4YZ 0.00059 0.00083 -0.00030 0.00007 0.00000 69 9 H 1S 0.00319 0.01021 0.00080 0.00086 -0.00022 70 2S 0.00566 0.01336 0.00046 0.00108 0.00001 71 10 H 1S -0.00962 -0.00784 0.00283 0.00004 -0.00033 72 2S -0.00249 -0.00445 0.00175 -0.00038 0.00019 73 11 H 1S 0.01374 0.00273 -0.00439 -0.00019 0.00008 74 2S 0.02040 0.00338 -0.00381 -0.00055 0.00018 75 12 O 1S 0.00796 -0.00191 -0.00047 0.00018 -0.00319 76 2S -0.01432 0.00359 0.00096 0.00115 0.00736 77 2PX -0.03337 0.03699 0.02832 0.01376 -0.00959 78 2PY 0.11427 -0.02385 -0.06158 0.01446 -0.01751 79 2PZ 0.05911 -0.05643 0.04171 0.00898 0.01492 80 3S -0.05365 0.02437 0.01349 -0.00628 0.01271 81 3PX -0.01968 0.01457 0.01388 0.00784 -0.00485 82 3PY 0.06764 -0.01873 -0.03958 0.01043 -0.01343 83 3PZ 0.03322 -0.03542 0.02535 0.00651 0.01217 84 4XX -0.00501 -0.00120 -0.00021 0.00106 -0.00039 85 4YY 0.00925 0.00077 -0.00513 0.00060 -0.00094 86 4ZZ 0.00284 -0.00275 0.00316 0.00015 0.00019 87 4XY 0.00082 0.00048 0.00090 0.00107 -0.00087 88 4XZ 0.00083 0.00069 0.00020 0.00041 0.00020 89 4YZ 0.00565 -0.00215 0.00231 0.00050 0.00011 90 13 H 1S -0.00086 0.00888 0.00367 0.01121 -0.00651 91 2S -0.00889 -0.00017 0.00088 0.00645 -0.00507 46 47 48 49 50 46 4ZZ 0.00193 47 4XY 0.00062 0.00190 48 4XZ 0.00030 0.00061 0.00148 49 4YZ 0.00084 -0.00037 -0.00039 0.00194 50 6 H 1S -0.00380 -0.00105 0.00309 -0.01537 0.22090 51 2S -0.00590 -0.00268 0.00297 -0.01534 0.18575 52 7 H 1S 0.01530 0.00475 0.00847 0.00843 -0.03391 53 2S 0.01659 0.00568 0.00713 0.01112 -0.07095 54 8 C 1S 0.00013 -0.00029 0.00015 0.00024 -0.00128 55 2S -0.00037 0.00080 -0.00035 -0.00038 0.00106 56 2PX -0.00065 0.00151 -0.00124 -0.00122 0.00718 57 2PY 0.00008 0.00113 0.00051 -0.00033 0.00532 58 2PZ 0.00020 0.00093 0.00171 0.00065 -0.00334 59 3S -0.00304 0.00150 0.00019 -0.00253 0.01348 60 3PX -0.00123 0.00099 -0.00051 -0.00158 0.01045 61 3PY -0.00058 0.00084 0.00004 -0.00094 0.00825 62 3PZ 0.00022 0.00015 0.00043 0.00065 -0.00418 63 4XX 0.00009 -0.00001 0.00018 0.00012 -0.00007 64 4YY -0.00002 0.00000 -0.00007 -0.00003 -0.00026 65 4ZZ 0.00000 -0.00007 -0.00007 0.00000 -0.00021 66 4XY -0.00010 -0.00013 -0.00031 -0.00013 0.00033 67 4XZ -0.00011 -0.00035 -0.00047 -0.00012 0.00053 68 4YZ -0.00002 -0.00008 -0.00005 0.00000 0.00013 69 9 H 1S -0.00041 -0.00160 -0.00186 -0.00045 0.00152 70 2S -0.00045 -0.00265 -0.00292 -0.00056 0.00322 71 10 H 1S -0.00019 0.00013 -0.00002 -0.00001 -0.00273 72 2S 0.00011 0.00023 -0.00034 -0.00030 0.00045 73 11 H 1S 0.00057 0.00098 0.00229 0.00084 -0.00242 74 2S 0.00127 0.00139 0.00348 0.00140 -0.00378 75 12 O 1S 0.00049 0.00597 0.00332 -0.00422 0.00425 76 2S -0.00116 -0.01420 -0.00814 0.00998 -0.01408 77 2PX -0.00067 0.01138 0.00661 -0.01515 0.01638 78 2PY 0.00083 -0.00774 -0.01842 0.00986 -0.06797 79 2PZ -0.02531 -0.01960 0.00856 -0.01260 0.04944 80 3S 0.00258 -0.01406 -0.00708 0.01107 -0.00362 81 3PX -0.00145 0.00613 0.00382 -0.00837 0.00894 82 3PY 0.00140 -0.00387 -0.01310 0.00720 -0.06035 83 3PZ -0.01950 -0.01394 0.00663 -0.01135 0.05153 84 4XX -0.00047 0.00041 -0.00004 -0.00039 -0.00116 85 4YY 0.00017 -0.00046 -0.00106 0.00039 0.00050 86 4ZZ -0.00050 -0.00027 0.00060 -0.00020 -0.00141 87 4XY 0.00009 0.00039 -0.00007 -0.00033 -0.00404 88 4XZ -0.00049 -0.00012 0.00032 -0.00072 0.00266 89 4YZ -0.00069 -0.00100 0.00009 -0.00002 -0.00019 90 13 H 1S -0.00207 0.00138 -0.00129 -0.00467 -0.00782 91 2S -0.00147 0.00464 0.00134 -0.00457 -0.00286 51 52 53 54 55 51 2S 0.18693 52 7 H 1S -0.06777 0.22067 53 2S -0.08689 0.18996 0.19416 54 8 C 1S 0.00108 0.00213 0.00459 2.05030 55 2S -0.00329 -0.00343 -0.00832 -0.05289 0.30021 56 2PX -0.00057 -0.00981 -0.02512 0.00186 -0.00160 57 2PY -0.00196 -0.00076 -0.00198 0.00176 -0.00245 58 2PZ -0.00247 0.00580 0.01149 -0.00054 0.00065 59 3S 0.00271 -0.02396 -0.03471 -0.18000 0.28067 60 3PX 0.00498 -0.01274 -0.02205 0.00092 -0.00455 61 3PY 0.00458 -0.00654 -0.00856 0.00017 -0.00190 62 3PZ -0.00451 0.00301 0.00568 -0.00024 0.00084 63 4XX -0.00054 0.00094 0.00136 -0.01694 -0.00358 64 4YY 0.00036 -0.00031 -0.00022 -0.01838 -0.00046 65 4ZZ 0.00000 -0.00013 -0.00003 -0.01867 0.00013 66 4XY 0.00067 -0.00146 -0.00249 0.00104 -0.00212 67 4XZ 0.00079 -0.00180 -0.00274 -0.00027 0.00054 68 4YZ -0.00025 -0.00026 -0.00028 0.00004 -0.00007 69 9 H 1S 0.00259 -0.00655 -0.00964 -0.05262 0.10152 70 2S 0.00614 -0.00961 -0.01356 -0.00751 0.02497 71 10 H 1S 0.00169 -0.00039 -0.00002 -0.05337 0.10288 72 2S 0.00796 -0.00039 0.00117 -0.00767 0.02489 73 11 H 1S -0.00485 0.00952 0.01774 -0.05253 0.10110 74 2S -0.00594 0.01754 0.02884 -0.00728 0.02430 75 12 O 1S -0.00293 0.00299 -0.00581 -0.00054 0.00108 76 2S 0.00170 -0.01113 0.00829 0.00122 -0.00240 77 2PX 0.02443 -0.00688 -0.01321 -0.00290 0.00500 78 2PY -0.13265 -0.01836 -0.03555 0.00091 -0.00176 79 2PZ 0.10260 -0.08081 -0.16389 -0.00049 -0.00247 80 3S 0.03255 -0.00145 0.03912 0.00322 -0.00695 81 3PX 0.01301 -0.00889 -0.01441 -0.00173 0.00325 82 3PY -0.10296 -0.01242 -0.01945 0.00058 -0.00105 83 3PZ 0.09349 -0.07518 -0.13410 -0.00022 -0.00220 84 4XX -0.00129 -0.00390 -0.00374 -0.00052 0.00110 85 4YY -0.00501 -0.00014 -0.00210 0.00020 -0.00032 86 4ZZ 0.00013 0.00157 -0.00110 0.00009 -0.00020 87 4XY -0.00334 -0.00083 0.00006 0.00005 -0.00009 88 4XZ 0.00431 -0.00354 -0.00432 0.00004 -0.00021 89 4YZ -0.00015 0.00123 -0.00316 0.00011 -0.00031 90 13 H 1S -0.01105 -0.01715 -0.02308 -0.00181 0.00314 91 2S -0.00882 -0.01051 -0.01609 -0.00224 0.00457 56 57 58 59 60 56 2PX 0.39100 57 2PY -0.00859 0.40091 58 2PZ 0.00336 -0.00147 0.40293 59 3S 0.03432 0.00105 0.00457 0.28839 60 3PX 0.18859 -0.00495 0.00492 0.01786 0.09298 61 3PY -0.00709 0.18637 -0.00323 0.00168 -0.00272 62 3PZ 0.00599 -0.00272 0.18703 0.00248 0.00416 63 4XX 0.00774 0.01234 -0.00002 -0.00178 0.00349 64 4YY -0.00256 -0.00949 0.01432 0.00014 -0.00120 65 4ZZ -0.01068 -0.00513 -0.01396 0.00037 -0.00516 66 4XY 0.01402 -0.00455 -0.00781 -0.00154 0.00643 67 4XZ -0.00009 -0.00774 -0.01400 0.00049 -0.00008 68 4YZ -0.00782 0.01628 -0.00579 -0.00025 -0.00373 69 9 H 1S -0.09980 -0.04101 -0.24123 0.08592 -0.05117 70 2S -0.08121 -0.03684 -0.20958 0.01337 -0.04130 71 10 H 1S 0.00961 -0.23063 0.13181 0.09632 0.00441 72 2S 0.00243 -0.19509 0.11018 0.01677 0.00065 73 11 H 1S -0.16107 0.16645 0.12687 0.08554 -0.07806 74 2S -0.13622 0.14627 0.11374 0.01279 -0.06545 75 12 O 1S 0.00233 0.00191 0.00182 0.00448 0.00270 76 2S -0.00448 -0.00373 -0.00330 -0.00914 -0.00534 77 2PX 0.01046 0.00659 0.00389 0.02582 0.01427 78 2PY -0.00485 -0.00500 -0.00280 -0.01500 -0.00417 79 2PZ -0.00078 -0.00095 -0.00259 0.02216 0.00843 80 3S -0.01800 -0.01324 -0.01554 -0.02069 -0.01552 81 3PX 0.00732 0.00449 0.00337 0.01654 0.00912 82 3PY -0.00412 -0.00615 -0.00434 -0.01029 -0.00362 83 3PZ -0.00248 -0.00138 -0.00343 0.01865 0.00631 84 4XX 0.00233 0.00110 0.00093 0.00326 0.00187 85 4YY -0.00057 -0.00011 0.00000 -0.00142 -0.00037 86 4ZZ -0.00027 0.00018 0.00042 0.00017 -0.00003 87 4XY -0.00025 0.00007 0.00024 0.00012 0.00011 88 4XZ -0.00032 0.00010 0.00002 0.00058 0.00021 89 4YZ -0.00066 -0.00032 -0.00007 -0.00008 -0.00020 90 13 H 1S 0.00674 0.00343 0.00257 0.01330 0.00812 91 2S 0.01039 0.00511 0.00675 0.01507 0.00932 61 62 63 64 65 61 3PY 0.08762 62 3PZ -0.00274 0.08712 63 4XX 0.00536 0.00007 0.00101 64 4YY -0.00440 0.00665 -0.00032 0.00105 65 4ZZ -0.00213 -0.00658 -0.00026 -0.00012 0.00103 66 4XY -0.00221 -0.00339 0.00007 -0.00013 -0.00005 67 4XZ -0.00341 -0.00633 -0.00028 -0.00031 0.00062 68 4YZ 0.00769 -0.00281 0.00038 -0.00058 0.00020 69 9 H 1S -0.01683 -0.11234 -0.00422 -0.00674 0.01201 70 2S -0.01496 -0.09719 -0.00321 -0.00590 0.01011 71 10 H 1S -0.10815 0.06244 -0.00829 0.01061 -0.00135 72 2S -0.09109 0.05185 -0.00710 0.00941 -0.00122 73 11 H 1S 0.07714 0.05622 0.00153 0.00147 -0.00198 74 2S 0.06723 0.05013 0.00255 0.00081 -0.00237 75 12 O 1S 0.00149 0.00097 0.00003 0.00003 -0.00016 76 2S -0.00301 -0.00128 0.00005 -0.00007 0.00024 77 2PX 0.00621 -0.00060 -0.00015 -0.00011 -0.00052 78 2PY -0.00598 0.00811 -0.00036 0.00041 0.00006 79 2PZ 0.00278 -0.00379 0.00004 -0.00042 -0.00026 80 3S -0.00775 -0.00842 -0.00056 0.00010 0.00139 81 3PX 0.00412 0.00012 -0.00002 -0.00010 -0.00039 82 3PY -0.00535 0.00457 -0.00056 0.00044 0.00028 83 3PZ 0.00254 -0.00397 -0.00010 -0.00030 -0.00004 84 4XX 0.00088 0.00029 -0.00003 0.00000 -0.00010 85 4YY -0.00027 0.00058 0.00003 0.00000 -0.00001 86 4ZZ 0.00001 0.00011 0.00006 -0.00003 -0.00003 87 4XY -0.00001 0.00018 0.00001 0.00000 -0.00002 88 4XZ 0.00015 -0.00010 0.00004 -0.00003 -0.00001 89 4YZ -0.00025 0.00008 0.00001 -0.00001 0.00000 90 13 H 1S 0.00281 0.00152 -0.00015 0.00002 -0.00038 91 2S 0.00386 0.00280 -0.00005 0.00007 -0.00058 66 67 68 69 70 66 4XY 0.00095 67 4XZ 0.00047 0.00105 68 4YZ -0.00036 0.00002 0.00095 69 9 H 1S 0.00124 0.01046 0.00398 0.21116 70 2S 0.00225 0.01026 0.00364 0.16369 0.14289 71 10 H 1S -0.00013 -0.00019 -0.01155 -0.02173 -0.04036 72 2S 0.00070 -0.00051 -0.01002 -0.03839 -0.03843 73 11 H 1S -0.01142 -0.00822 0.00787 -0.02065 -0.04517 74 2S -0.01016 -0.00845 0.00659 -0.04570 -0.05294 75 12 O 1S -0.00014 -0.00054 -0.00009 -0.00267 -0.00433 76 2S 0.00028 0.00109 0.00022 0.00508 0.00858 77 2PX -0.00042 -0.00186 -0.00049 -0.00820 -0.01603 78 2PY 0.00071 0.00117 0.00004 0.00500 0.00910 79 2PZ 0.00070 0.00113 0.00033 0.00489 0.00704 80 3S 0.00122 0.00382 0.00081 0.02079 0.03042 81 3PX -0.00035 -0.00131 -0.00031 -0.00610 -0.01113 82 3PY 0.00082 0.00134 0.00007 0.00641 0.00994 83 3PZ 0.00062 0.00119 0.00036 0.00574 0.00786 84 4XX -0.00005 -0.00027 -0.00007 -0.00146 -0.00241 85 4YY -0.00001 0.00003 0.00000 0.00010 0.00038 86 4ZZ -0.00006 -0.00009 0.00000 -0.00042 -0.00058 87 4XY -0.00004 -0.00009 -0.00003 -0.00034 -0.00061 88 4XZ -0.00002 -0.00001 0.00001 -0.00001 -0.00006 89 4YZ 0.00001 0.00005 0.00001 0.00028 0.00044 90 13 H 1S -0.00009 -0.00093 -0.00030 -0.00460 -0.00838 91 2S -0.00035 -0.00165 -0.00045 -0.00909 -0.01417 71 72 73 74 75 71 10 H 1S 0.21156 72 2S 0.15926 0.13496 73 11 H 1S -0.02182 -0.03913 0.21132 74 2S -0.04119 -0.04002 0.16532 0.14571 75 12 O 1S 0.00020 0.00019 0.00160 0.00229 2.07539 76 2S -0.00057 -0.00070 -0.00311 -0.00435 -0.17645 77 2PX 0.00082 0.00013 0.00443 0.00581 0.01263 78 2PY 0.00128 0.00351 -0.00456 -0.00693 0.03934 79 2PZ -0.00150 -0.00572 -0.00335 -0.00651 0.01901 80 3S -0.00135 -0.00037 -0.01185 -0.01671 -0.24506 81 3PX 0.00051 -0.00032 0.00328 0.00432 0.00918 82 3PY 0.00182 0.00320 -0.00595 -0.00891 0.03007 83 3PZ -0.00137 -0.00445 -0.00327 -0.00650 0.01423 84 4XX 0.00022 -0.00011 0.00055 0.00055 -0.02144 85 4YY -0.00009 0.00021 0.00005 0.00014 -0.01152 86 4ZZ -0.00010 -0.00028 0.00050 0.00076 -0.01120 87 4XY 0.00006 0.00017 0.00034 0.00052 0.00002 88 4XZ -0.00015 -0.00018 0.00021 0.00030 0.00138 89 4YZ -0.00002 -0.00017 -0.00003 -0.00004 -0.00033 90 13 H 1S 0.00088 0.00037 0.00178 0.00181 -0.03101 91 2S 0.00187 0.00076 0.00396 0.00491 0.01766 76 77 78 79 80 76 2S 0.50289 77 2PX -0.02138 0.54040 78 2PY -0.06185 0.02029 0.68245 79 2PZ -0.03130 0.04359 -0.07944 0.79386 80 3S 0.57785 -0.11109 -0.28092 -0.13013 0.77814 81 3PX -0.01896 0.28434 0.01150 0.04268 -0.07314 82 3PY -0.05208 0.01821 0.45997 -0.08760 -0.19279 83 3PZ -0.02545 0.04701 -0.08763 0.58390 -0.08817 84 4XX 0.01253 0.02465 0.00320 0.00114 0.00735 85 4YY -0.00857 -0.00022 0.04556 -0.00568 -0.02333 86 4ZZ -0.01012 -0.00095 -0.00332 0.02404 -0.01365 87 4XY 0.00071 0.02854 0.01251 -0.00114 -0.00685 88 4XZ -0.00273 0.01345 -0.00190 0.01444 -0.00596 89 4YZ 0.00119 0.00118 0.01033 0.02892 -0.00657 90 13 H 1S 0.07716 0.29154 0.12785 0.03601 -0.00590 91 2S -0.03961 0.17723 0.07074 0.01907 -0.10187 81 82 83 84 85 81 3PX 0.15098 82 3PY 0.00928 0.31394 83 3PZ 0.03907 -0.08352 0.43338 84 4XX 0.01332 0.00209 0.00126 0.00208 85 4YY -0.00006 0.03033 -0.00600 0.00007 0.00336 86 4ZZ 0.00025 -0.00307 0.01728 -0.00021 -0.00006 87 4XY 0.01488 0.00886 -0.00070 0.00138 0.00066 88 4XZ 0.00735 -0.00181 0.01128 0.00047 -0.00012 89 4YZ 0.00128 0.00548 0.02027 0.00010 0.00067 90 13 H 1S 0.15367 0.08499 0.02814 0.01715 0.00673 91 2S 0.09584 0.04878 0.01574 0.00893 0.00426 86 87 88 89 90 86 4ZZ 0.00114 87 4XY -0.00017 0.00182 88 4XZ 0.00037 0.00064 0.00064 89 4YZ 0.00088 0.00016 0.00043 0.00145 90 13 H 1S -0.00207 0.01781 0.00682 0.00405 0.19959 91 2S 0.00033 0.01011 0.00424 0.00150 0.10378 91 91 2S 0.07054 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05328 2 2S -0.01420 0.33019 3 2PX 0.00000 0.00000 0.41278 4 2PY 0.00000 0.00000 0.00000 0.39373 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.35999 6 3S -0.02927 0.20537 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06666 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08171 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11785 10 4XX -0.00133 -0.00237 0.00000 0.00000 0.00000 11 4YY -0.00142 -0.00189 0.00000 0.00000 0.00000 12 4ZZ -0.00108 -0.00799 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 -0.00195 0.03090 0.00010 0.07428 0.02327 17 2S -0.00089 0.01044 0.00016 0.04836 0.01478 18 3 C 1S 0.00000 -0.00084 -0.00267 -0.00064 -0.00057 19 2S -0.00084 0.01498 0.03412 0.00822 0.00758 20 2PX -0.00266 0.03422 0.03856 0.01428 0.02093 21 2PY -0.00065 0.00865 0.01437 0.00203 0.01230 22 2PZ -0.00056 0.00706 0.02158 0.01197 0.01043 23 3S -0.00058 0.01242 0.02514 0.00807 0.00550 24 3PX -0.00147 0.01879 0.00176 0.00516 0.00872 25 3PY -0.00035 0.00382 0.00299 0.00926 0.00641 26 3PZ -0.00024 0.00248 0.00881 0.00658 0.02921 27 4XX -0.00012 0.00142 -0.00145 0.00124 0.00128 28 4YY 0.00002 -0.00066 -0.00082 -0.00003 -0.00020 29 4ZZ 0.00001 -0.00042 -0.00039 -0.00011 0.00001 30 4XY -0.00012 0.00107 0.00116 0.00027 0.00071 31 4XZ -0.00010 0.00084 0.00110 0.00072 0.00045 32 4YZ -0.00001 0.00007 0.00036 0.00008 0.00008 33 4 H 1S 0.00000 -0.00029 -0.00024 -0.00039 -0.00020 34 2S 0.00028 -0.00476 -0.00206 -0.00611 -0.00296 35 5 C 1S 0.00000 -0.00024 -0.00123 -0.00026 -0.00001 36 2S -0.00023 0.00634 0.02450 0.00516 0.00018 37 2PX -0.00129 0.02525 0.05325 0.01763 0.00032 38 2PY -0.00033 0.00654 0.01842 -0.00052 0.00020 39 2PZ 0.00000 0.00002 0.00005 0.00019 0.00224 40 3S -0.00048 0.00945 0.02751 0.00663 0.00058 41 3PX -0.00165 0.02070 0.01538 0.01371 -0.00004 42 3PY -0.00048 0.00508 0.01042 -0.00063 0.00021 43 3PZ 0.00001 -0.00020 0.00006 0.00014 0.00465 44 4XX -0.00011 0.00235 0.00084 0.00162 0.00004 45 4YY 0.00001 -0.00035 -0.00073 -0.00010 -0.00001 46 4ZZ 0.00000 -0.00035 -0.00059 -0.00015 0.00000 47 4XY -0.00007 0.00109 0.00207 0.00001 0.00003 48 4XZ 0.00000 0.00002 0.00002 0.00002 0.00123 49 4YZ 0.00000 0.00001 0.00005 0.00000 0.00021 50 6 H 1S 0.00000 -0.00018 -0.00021 -0.00031 -0.00005 51 2S 0.00020 -0.00350 -0.00291 -0.00503 -0.00118 52 7 H 1S 0.00000 -0.00018 -0.00040 -0.00006 -0.00007 53 2S 0.00018 -0.00317 -0.00517 -0.00141 -0.00182 54 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 -0.00005 -0.00020 0.00000 0.00000 56 2PX 0.00000 -0.00023 -0.00069 0.00000 -0.00004 57 2PY 0.00000 0.00000 0.00000 -0.00003 0.00000 58 2PZ 0.00000 -0.00001 -0.00003 0.00000 -0.00003 59 3S 0.00005 -0.00071 -0.00373 -0.00005 0.00013 60 3PX 0.00015 -0.00234 -0.00522 -0.00001 -0.00016 61 3PY 0.00000 0.00002 -0.00006 -0.00037 0.00000 62 3PZ 0.00001 -0.00011 -0.00007 0.00000 -0.00034 63 4XX 0.00000 0.00002 0.00009 0.00000 0.00001 64 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00002 0.00000 0.00001 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00012 0.00045 -0.00003 -0.00031 71 10 H 1S 0.00000 -0.00001 -0.00003 0.00000 0.00000 72 2S 0.00002 -0.00051 -0.00098 0.00029 0.00004 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00013 0.00020 -0.00009 -0.00003 75 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 -0.00002 -0.00009 0.00000 -0.00001 77 2PX 0.00000 -0.00006 -0.00026 0.00001 -0.00001 78 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 79 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 80 3S 0.00003 -0.00129 -0.00371 -0.00023 -0.00074 81 3PX 0.00008 -0.00206 -0.00408 0.00005 -0.00045 82 3PY -0.00001 0.00015 0.00025 0.00031 -0.00011 83 3PZ 0.00001 -0.00003 -0.00045 -0.00005 -0.00004 84 4XX 0.00000 0.00005 0.00025 0.00000 0.00003 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S -0.00001 0.00022 0.00069 0.00000 0.00005 6 7 8 9 10 6 3S 0.24141 7 3PX 0.00000 0.03745 8 3PY 0.00000 0.00000 0.06733 9 3PZ 0.00000 0.00000 0.00000 0.13304 10 4XX -0.00157 0.00000 0.00000 0.00000 0.00128 11 4YY -0.00037 0.00000 0.00000 0.00000 -0.00020 12 4ZZ -0.00444 0.00000 0.00000 0.00000 -0.00003 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 0.04349 0.00002 0.03325 0.01148 -0.00120 17 2S 0.02027 0.00009 0.03177 0.00972 -0.00341 18 3 C 1S -0.00054 -0.00147 -0.00026 -0.00032 -0.00011 19 2S 0.01275 0.01835 0.00278 0.00381 0.00131 20 2PX 0.01941 0.00131 0.00207 0.00714 -0.00160 21 2PY 0.00681 0.00494 0.00914 0.00655 0.00132 22 2PZ 0.00482 0.00789 0.00571 0.02852 0.00092 23 3S 0.00136 0.01489 0.00398 0.00293 0.00111 24 3PX 0.00732 -0.00071 0.00059 0.00604 -0.00062 25 3PY 0.00457 0.00104 0.01771 0.00648 0.00023 26 3PZ 0.00080 0.00585 0.00596 0.05591 0.00035 27 4XX 0.00133 -0.00058 0.00018 0.00067 0.00012 28 4YY -0.00107 -0.00069 -0.00040 0.00014 -0.00014 29 4ZZ -0.00047 -0.00017 0.00025 -0.00059 -0.00006 30 4XY 0.00038 0.00001 0.00034 0.00015 -0.00009 31 4XZ 0.00026 0.00003 0.00013 0.00068 -0.00001 32 4YZ 0.00000 0.00002 0.00005 0.00007 -0.00006 33 4 H 1S -0.00300 -0.00189 -0.00059 -0.00056 -0.00003 34 2S -0.01073 -0.00409 -0.00478 -0.00300 -0.00066 35 5 C 1S 0.00000 -0.00080 -0.00019 -0.00002 -0.00009 36 2S 0.00541 0.01447 0.00356 0.00021 0.00191 37 2PX 0.01486 0.01056 0.00328 -0.00022 0.00046 38 2PY 0.00901 0.00736 -0.00360 0.00005 0.00114 39 2PZ 0.00014 0.00013 0.00003 0.00133 0.00005 40 3S -0.00088 0.01409 0.00280 0.00078 0.00271 41 3PX 0.00437 0.00160 0.00437 -0.00052 0.00059 42 3PY 0.00622 0.00539 -0.00148 0.00021 0.00049 43 3PZ -0.00038 0.00005 0.00011 0.00410 0.00005 44 4XX 0.00329 0.00065 0.00108 -0.00004 0.00006 45 4YY -0.00171 -0.00077 -0.00045 0.00003 -0.00006 46 4ZZ -0.00051 -0.00071 -0.00035 0.00000 -0.00001 47 4XY 0.00047 0.00018 0.00032 0.00001 -0.00009 48 4XZ 0.00005 0.00000 0.00002 0.00108 0.00000 49 4YZ -0.00001 0.00000 0.00000 0.00012 -0.00001 50 6 H 1S -0.00411 -0.00167 -0.00231 -0.00002 -0.00001 51 2S -0.01732 -0.00470 -0.00758 -0.00105 -0.00042 52 7 H 1S -0.00108 -0.00118 -0.00101 -0.00142 0.00003 53 2S -0.00316 -0.00387 -0.00462 -0.00575 -0.00003 54 8 C 1S 0.00003 0.00004 0.00000 0.00000 0.00000 55 2S -0.00063 -0.00037 -0.00002 0.00005 0.00002 56 2PX -0.00212 0.00167 0.00003 -0.00024 0.00014 57 2PY 0.00004 -0.00005 -0.00037 0.00001 0.00000 58 2PZ -0.00020 0.00004 0.00001 -0.00076 0.00000 59 3S -0.00279 -0.00277 -0.00010 0.00041 0.00039 60 3PX -0.00526 0.00114 0.00004 -0.00024 0.00089 61 3PY 0.00011 -0.00012 -0.00096 0.00001 0.00000 62 3PZ -0.00045 0.00018 0.00001 -0.00168 0.00002 63 4XX 0.00017 0.00030 0.00001 0.00009 0.00000 64 4YY -0.00007 -0.00007 0.00000 -0.00001 0.00000 65 4ZZ 0.00003 -0.00005 0.00000 -0.00001 0.00000 66 4XY 0.00000 0.00000 0.00007 0.00000 0.00000 67 4XZ 0.00001 0.00005 0.00000 0.00020 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.00007 0.00002 -0.00003 -0.00023 0.00000 70 2S 0.00086 0.00084 -0.00024 -0.00235 -0.00002 71 10 H 1S -0.00070 0.00015 -0.00007 0.00000 0.00000 72 2S -0.00323 -0.00032 0.00033 0.00006 -0.00009 73 11 H 1S 0.00008 -0.00017 -0.00004 -0.00003 0.00000 74 2S 0.00096 -0.00089 -0.00054 -0.00024 -0.00003 75 12 O 1S 0.00006 0.00001 0.00000 0.00002 0.00000 76 2S -0.00082 -0.00016 0.00001 -0.00021 0.00000 77 2PX -0.00185 -0.00216 0.00010 -0.00040 0.00001 78 2PY 0.00061 0.00009 0.00083 -0.00010 0.00000 79 2PZ -0.00054 -0.00015 -0.00013 -0.00026 0.00001 80 3S -0.01005 -0.00547 -0.00002 -0.00335 -0.00001 81 3PX -0.00739 -0.00586 0.00018 -0.00169 0.00022 82 3PY 0.00285 0.00038 0.00442 -0.00050 0.00007 83 3PZ -0.00293 -0.00066 -0.00048 -0.00129 0.00014 84 4XX 0.00047 0.00079 0.00001 0.00020 0.00000 85 4YY 0.00033 -0.00005 -0.00002 -0.00002 0.00000 86 4ZZ -0.00005 -0.00002 0.00000 0.00005 0.00000 87 4XY -0.00006 -0.00003 -0.00003 0.00000 0.00000 88 4XZ 0.00001 0.00002 0.00000 0.00003 0.00000 89 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 90 13 H 1S 0.00026 0.00038 0.00000 0.00003 0.00000 91 2S 0.00195 0.00232 0.00000 0.00036 -0.00001 11 12 13 14 15 11 4YY 0.00123 12 4ZZ 0.00012 0.00078 13 4XY 0.00000 0.00000 0.00081 14 4XZ 0.00000 0.00000 0.00000 0.00072 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00084 16 2 H 1S 0.00419 -0.00009 0.00001 0.00002 0.00294 17 2S 0.00485 0.00085 0.00000 0.00001 0.00057 18 3 C 1S 0.00002 0.00001 -0.00012 -0.00010 -0.00001 19 2S -0.00064 -0.00041 0.00104 0.00087 0.00007 20 2PX -0.00069 -0.00045 0.00120 0.00097 0.00035 21 2PY -0.00003 -0.00012 0.00024 0.00061 0.00007 22 2PZ -0.00013 0.00001 0.00062 0.00041 0.00010 23 3S -0.00111 -0.00052 0.00040 0.00030 -0.00001 24 3PX -0.00067 -0.00023 0.00002 0.00003 0.00002 25 3PY -0.00044 0.00027 0.00029 0.00013 0.00003 26 3PZ 0.00030 -0.00059 0.00014 0.00062 0.00009 27 4XX -0.00014 -0.00006 -0.00010 -0.00001 -0.00006 28 4YY 0.00004 0.00004 0.00000 0.00001 0.00000 29 4ZZ 0.00004 0.00000 0.00000 0.00001 0.00000 30 4XY 0.00000 0.00000 -0.00001 0.00005 -0.00001 31 4XZ 0.00001 0.00001 0.00005 0.00001 0.00000 32 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 33 4 H 1S 0.00007 0.00002 0.00005 0.00001 0.00005 34 2S 0.00093 0.00035 0.00011 0.00000 0.00022 35 5 C 1S 0.00000 0.00000 -0.00007 0.00000 0.00000 36 2S -0.00020 -0.00021 0.00112 0.00002 -0.00001 37 2PX -0.00055 -0.00057 0.00143 0.00010 -0.00002 38 2PY -0.00008 -0.00012 0.00001 -0.00001 0.00000 39 2PZ -0.00003 0.00000 -0.00001 0.00108 0.00026 40 3S -0.00091 -0.00066 0.00062 0.00000 -0.00001 41 3PX -0.00089 -0.00117 0.00015 0.00002 -0.00001 42 3PY -0.00031 -0.00010 0.00003 -0.00001 0.00000 43 3PZ -0.00002 0.00000 0.00000 0.00040 0.00012 44 4XX -0.00008 -0.00004 -0.00005 0.00000 0.00000 45 4YY 0.00002 0.00001 0.00000 0.00001 0.00000 46 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 47 4XY 0.00000 -0.00001 0.00001 -0.00001 0.00000 48 4XZ 0.00000 0.00000 -0.00001 -0.00010 -0.00001 49 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 50 6 H 1S 0.00005 0.00000 0.00005 0.00002 0.00002 51 2S 0.00079 0.00010 0.00006 0.00011 0.00011 52 7 H 1S -0.00001 0.00001 0.00002 0.00007 0.00002 53 2S -0.00018 0.00022 -0.00001 0.00030 0.00006 54 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 57 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S -0.00010 -0.00004 0.00001 -0.00002 0.00000 60 3PX -0.00020 -0.00007 0.00001 -0.00001 0.00000 61 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 -0.00001 0.00000 -0.00001 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00006 0.00002 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00001 0.00000 0.00000 0.00000 75 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00002 -0.00001 0.00004 0.00005 0.00001 81 3PX -0.00003 0.00000 0.00006 0.00007 0.00001 82 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 83 3PZ 0.00002 -0.00001 0.00001 -0.00002 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21564 17 2S 0.11226 0.16115 18 3 C 1S 0.00000 0.00026 2.05311 19 2S -0.00027 -0.00445 -0.01420 0.32962 20 2PX -0.00023 -0.00212 0.00000 0.00000 0.41243 21 2PY -0.00038 -0.00585 0.00000 0.00000 0.00000 22 2PZ -0.00017 -0.00251 0.00000 0.00000 0.00000 23 3S -0.00349 -0.01132 -0.02915 0.20452 0.00000 24 3PX -0.00215 -0.00414 0.00000 0.00000 0.07347 25 3PY -0.00074 -0.00525 0.00000 0.00000 0.00000 26 3PZ -0.00054 -0.00173 0.00000 0.00000 0.00000 27 4XX -0.00003 -0.00066 -0.00132 -0.00252 0.00000 28 4YY 0.00007 0.00090 -0.00140 -0.00207 0.00000 29 4ZZ 0.00002 0.00032 -0.00107 -0.00815 0.00000 30 4XY 0.00005 0.00010 0.00000 0.00000 0.00000 31 4XZ 0.00001 -0.00001 0.00000 0.00000 0.00000 32 4YZ 0.00005 0.00021 0.00000 0.00000 0.00000 33 4 H 1S 0.00000 0.00047 -0.00190 0.03029 0.00033 34 2S 0.00049 0.00582 -0.00093 0.01069 0.00032 35 5 C 1S 0.00000 0.00018 0.00000 0.00000 0.00000 36 2S -0.00015 -0.00308 0.00000 -0.00006 -0.00024 37 2PX -0.00032 -0.00479 0.00000 -0.00023 -0.00071 38 2PY -0.00023 -0.00440 0.00000 0.00000 -0.00001 39 2PZ -0.00006 -0.00096 0.00000 -0.00001 -0.00004 40 3S -0.00311 -0.01273 0.00005 -0.00076 -0.00347 41 3PX -0.00405 -0.01158 0.00010 -0.00171 -0.00418 42 3PY -0.00120 -0.00577 0.00000 0.00001 -0.00011 43 3PZ -0.00037 -0.00077 0.00001 -0.00013 0.00013 44 4XX -0.00001 -0.00043 0.00000 0.00002 0.00009 45 4YY 0.00004 0.00075 0.00000 0.00000 0.00000 46 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 47 4XY 0.00004 0.00001 0.00000 0.00000 0.00000 48 4XZ 0.00001 0.00002 0.00000 0.00000 0.00002 49 4YZ 0.00001 0.00010 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00038 0.00000 -0.00001 -0.00004 51 2S 0.00038 0.00509 0.00002 -0.00056 -0.00114 52 7 H 1S 0.00000 -0.00043 0.00000 0.00000 0.00000 53 2S -0.00032 -0.00230 -0.00001 0.00018 0.00056 54 8 C 1S 0.00000 0.00002 0.00000 -0.00022 -0.00120 55 2S 0.00000 -0.00035 -0.00021 0.00567 0.02230 56 2PX -0.00002 -0.00116 -0.00133 0.02640 0.05579 57 2PY 0.00000 0.00020 -0.00025 0.00488 0.01436 58 2PZ 0.00000 0.00004 -0.00001 0.00015 0.00037 59 3S -0.00072 -0.00428 -0.00030 0.00729 0.02888 60 3PX -0.00084 -0.00401 -0.00194 0.02428 0.01944 61 3PY -0.00009 0.00030 -0.00031 0.00316 0.00882 62 3PZ -0.00009 -0.00008 -0.00001 0.00003 0.00018 63 4XX 0.00000 -0.00008 -0.00010 0.00210 0.00047 64 4YY 0.00000 0.00004 0.00000 -0.00023 -0.00029 65 4ZZ 0.00000 0.00002 0.00000 -0.00032 -0.00060 66 4XY 0.00000 0.00000 -0.00006 0.00087 0.00155 67 4XZ 0.00000 0.00000 0.00000 0.00003 0.00004 68 4YZ 0.00000 0.00001 0.00000 0.00001 0.00002 69 9 H 1S 0.00000 0.00001 0.00000 -0.00015 -0.00036 70 2S 0.00002 0.00017 0.00015 -0.00250 -0.00422 71 10 H 1S 0.00000 0.00051 0.00000 -0.00014 -0.00017 72 2S 0.00066 0.00543 0.00014 -0.00265 -0.00210 73 11 H 1S 0.00000 0.00000 0.00000 -0.00014 -0.00046 74 2S 0.00001 0.00011 0.00014 -0.00225 -0.00631 75 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00005 0.00000 0.00000 0.00000 77 2PX 0.00000 -0.00006 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00034 0.00000 0.00000 0.00000 80 3S -0.00010 0.00038 0.00000 0.00000 0.00002 81 3PX -0.00011 -0.00010 0.00000 0.00001 0.00002 82 3PY 0.00001 0.00094 0.00000 0.00000 0.00000 83 3PZ -0.00005 0.00204 0.00000 0.00000 0.00000 84 4XX 0.00000 -0.00007 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 91 2S 0.00000 -0.00019 0.00000 0.00000 -0.00001 21 22 23 24 25 21 2PY 0.39130 22 2PZ 0.00000 0.35211 23 3S 0.00000 0.00000 0.21259 24 3PX 0.00000 0.00000 0.00000 0.04625 25 3PY 0.08429 0.00000 0.00000 0.00000 0.06890 26 3PZ 0.00000 0.11588 0.00000 0.00000 0.00000 27 4XX 0.00000 0.00000 -0.00208 0.00000 0.00000 28 4YY 0.00000 0.00000 -0.00035 0.00000 0.00000 29 4ZZ 0.00000 0.00000 -0.00458 0.00000 0.00000 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.07353 0.02406 0.04039 -0.00011 0.03442 34 2S 0.04915 0.01546 0.02321 0.00002 0.03338 35 5 C 1S 0.00000 0.00000 0.00006 0.00004 0.00000 36 2S 0.00000 -0.00001 -0.00125 -0.00077 -0.00004 37 2PX 0.00001 0.00000 -0.00203 0.00118 0.00011 38 2PY -0.00002 0.00000 0.00001 -0.00009 -0.00025 39 2PZ 0.00000 -0.00002 -0.00038 0.00022 0.00001 40 3S -0.00012 -0.00010 -0.00382 -0.00227 -0.00023 41 3PX 0.00006 0.00057 -0.00213 0.00125 0.00030 42 3PY 0.00000 -0.00003 0.00003 -0.00013 -0.00002 43 3PZ -0.00001 0.00003 -0.00074 0.00041 -0.00001 44 4XX 0.00000 0.00001 0.00007 0.00028 0.00001 45 4YY 0.00000 0.00000 -0.00005 0.00003 0.00000 46 4ZZ 0.00000 0.00000 0.00006 -0.00011 -0.00001 47 4XY 0.00001 0.00000 -0.00001 0.00000 0.00007 48 4XZ 0.00000 0.00001 0.00002 0.00008 -0.00001 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 50 6 H 1S 0.00000 0.00000 -0.00071 0.00049 0.00003 51 2S 0.00046 -0.00002 -0.00311 0.00138 0.00110 52 7 H 1S 0.00000 0.00000 0.00014 -0.00004 -0.00006 53 2S -0.00005 -0.00035 0.00191 0.00045 -0.00046 54 8 C 1S -0.00025 -0.00001 0.00023 -0.00087 -0.00016 55 2S 0.00460 0.00019 0.00094 0.01324 0.00232 56 2PX 0.01534 0.00048 0.01859 0.01288 0.00193 57 2PY -0.00065 0.00024 0.00485 0.00632 -0.00260 58 2PZ 0.00022 0.00200 0.00026 0.00026 0.00013 59 3S 0.00821 0.00045 -0.00745 0.01486 0.00466 60 3PX 0.01020 0.00038 0.01495 0.00273 0.00228 61 3PY -0.00188 0.00015 0.00324 0.00495 -0.00339 62 3PZ 0.00011 0.00332 0.00018 0.00015 0.00012 63 4XX 0.00146 0.00005 0.00214 0.00036 0.00065 64 4YY -0.00006 -0.00001 -0.00046 -0.00034 -0.00035 65 4ZZ -0.00012 0.00000 -0.00077 -0.00082 -0.00007 66 4XY 0.00006 0.00003 0.00036 0.00017 0.00030 67 4XZ 0.00003 0.00106 0.00001 0.00000 0.00002 68 4YZ 0.00000 0.00020 0.00000 0.00000 0.00001 69 9 H 1S -0.00004 -0.00006 -0.00124 -0.00154 -0.00011 70 2S -0.00106 -0.00180 -0.00341 -0.00378 -0.00199 71 10 H 1S -0.00028 -0.00006 -0.00221 -0.00155 -0.00231 72 2S -0.00487 -0.00096 -0.00653 -0.00332 -0.00770 73 11 H 1S 0.00000 -0.00001 -0.00124 -0.00266 -0.00012 74 2S -0.00005 -0.00096 -0.00341 -0.00877 -0.00041 75 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00003 0.00000 -0.00001 77 2PX 0.00000 0.00000 0.00006 -0.00003 -0.00001 78 2PY 0.00000 0.00000 -0.00001 -0.00006 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 80 3S -0.00001 0.00000 0.00051 0.00027 -0.00021 81 3PX -0.00001 0.00000 0.00057 -0.00025 -0.00014 82 3PY 0.00000 0.00000 -0.00011 -0.00053 0.00007 83 3PZ 0.00000 0.00001 -0.00002 0.00007 -0.00001 84 4XX 0.00000 0.00000 -0.00002 0.00000 0.00001 85 4YY 0.00000 0.00000 0.00000 -0.00002 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 -0.00009 -0.00002 0.00001 26 27 28 29 30 26 3PZ 0.13316 27 4XX 0.00000 0.00138 28 4YY 0.00000 -0.00024 0.00132 29 4ZZ 0.00000 -0.00004 0.00013 0.00078 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00089 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.01141 -0.00129 0.00440 -0.00015 0.00005 34 2S 0.00996 -0.00372 0.00508 0.00082 0.00001 35 5 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 36 2S -0.00016 0.00002 0.00000 0.00000 0.00000 37 2PX 0.00004 0.00014 -0.00001 0.00000 0.00000 38 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 39 2PZ -0.00052 0.00000 0.00000 0.00000 0.00000 40 3S -0.00071 0.00038 -0.00009 -0.00005 0.00001 41 3PX 0.00143 0.00077 -0.00024 -0.00003 0.00002 42 3PY -0.00006 0.00001 0.00000 0.00000 -0.00002 43 3PZ 0.00027 0.00003 0.00000 0.00000 0.00000 44 4XX 0.00006 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 46 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 47 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00017 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S -0.00009 0.00000 0.00000 0.00000 0.00000 51 2S -0.00037 -0.00012 0.00007 0.00002 0.00000 52 7 H 1S -0.00028 0.00000 0.00000 0.00000 0.00000 53 2S -0.00261 -0.00003 0.00001 -0.00001 0.00000 54 8 C 1S 0.00000 -0.00010 0.00000 0.00000 -0.00005 55 2S 0.00005 0.00194 -0.00025 -0.00021 0.00084 56 2PX -0.00022 -0.00004 -0.00045 -0.00051 0.00161 57 2PY 0.00007 0.00131 -0.00006 -0.00013 0.00008 58 2PZ -0.00073 0.00004 -0.00002 0.00000 0.00002 59 3S 0.00025 0.00332 -0.00118 -0.00085 0.00049 60 3PX -0.00010 0.00022 -0.00079 -0.00092 0.00023 61 3PY 0.00010 0.00089 -0.00042 -0.00019 0.00023 62 3PZ 0.00002 0.00003 -0.00003 0.00000 0.00000 63 4XX -0.00004 0.00007 -0.00008 -0.00004 -0.00007 64 4YY 0.00000 -0.00007 0.00001 0.00001 0.00000 65 4ZZ 0.00001 0.00000 0.00000 0.00001 0.00000 66 4XY 0.00002 -0.00009 0.00000 0.00000 0.00000 67 4XZ 0.00096 0.00000 0.00000 0.00000 -0.00001 68 4YZ 0.00015 -0.00001 0.00000 0.00000 0.00000 69 9 H 1S -0.00177 0.00003 0.00000 0.00000 0.00001 70 2S -0.00717 0.00003 -0.00009 0.00019 0.00002 71 10 H 1S -0.00044 -0.00002 0.00005 0.00000 0.00006 72 2S -0.00142 -0.00048 0.00070 0.00013 0.00017 73 11 H 1S -0.00058 0.00009 0.00000 0.00000 0.00000 74 2S -0.00356 0.00050 -0.00011 -0.00008 0.00003 75 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00001 0.00000 0.00000 0.00000 0.00000 77 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 80 3S -0.00012 0.00000 0.00000 0.00000 0.00000 81 3PX -0.00009 -0.00001 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PZ 0.00031 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00001 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4XZ 0.00084 32 4YZ 0.00000 0.00078 33 4 H 1S 0.00003 0.00293 0.21687 34 2S 0.00001 0.00057 0.11560 0.16495 35 5 C 1S 0.00000 0.00000 0.00000 0.00002 2.04955 36 2S 0.00000 0.00000 -0.00001 -0.00044 -0.01271 37 2PX 0.00000 0.00000 -0.00003 -0.00145 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00024 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00004 0.00000 40 3S -0.00002 0.00000 -0.00082 -0.00490 -0.03079 41 3PX 0.00002 0.00000 -0.00092 -0.00489 0.00000 42 3PY 0.00000 0.00000 -0.00006 0.00036 0.00000 43 3PZ 0.00001 0.00000 -0.00014 -0.00024 0.00000 44 4XX 0.00000 0.00000 0.00000 -0.00010 -0.00119 45 4YY 0.00000 0.00000 0.00000 0.00005 -0.00133 46 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00137 47 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00070 -0.00170 51 2S 0.00000 0.00000 0.00074 0.00705 -0.00065 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00165 53 2S -0.00001 0.00000 0.00003 0.00015 -0.00057 54 8 C 1S 0.00000 0.00000 0.00000 0.00019 0.00000 55 2S 0.00004 -0.00001 -0.00015 -0.00309 0.00000 56 2PX 0.00009 -0.00001 -0.00027 -0.00470 0.00000 57 2PY 0.00003 0.00000 -0.00027 -0.00413 0.00000 58 2PZ 0.00117 0.00018 -0.00005 -0.00062 0.00000 59 3S 0.00003 -0.00002 -0.00388 -0.01545 0.00000 60 3PX 0.00001 -0.00001 -0.00323 -0.01101 0.00000 61 3PY 0.00001 0.00001 -0.00231 -0.00780 0.00000 62 3PZ 0.00067 0.00011 -0.00029 -0.00099 0.00000 63 4XX 0.00000 0.00000 -0.00001 -0.00043 0.00000 64 4YY 0.00001 0.00000 0.00003 0.00053 0.00000 65 4ZZ 0.00000 0.00000 0.00000 0.00010 0.00000 66 4XY -0.00001 0.00000 0.00003 0.00008 0.00000 67 4XZ -0.00014 -0.00001 0.00001 0.00004 0.00000 68 4YZ -0.00002 0.00000 0.00001 0.00008 0.00000 69 9 H 1S 0.00006 0.00001 0.00000 -0.00016 0.00000 70 2S 0.00031 0.00003 -0.00026 -0.00017 0.00000 71 10 H 1S 0.00002 0.00001 0.00000 0.00030 0.00000 72 2S 0.00006 0.00009 0.00037 0.00397 0.00000 73 11 H 1S 0.00003 0.00000 0.00000 -0.00018 0.00000 74 2S 0.00013 0.00000 -0.00021 -0.00030 0.00000 75 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 77 2PX 0.00000 0.00000 0.00000 0.00000 -0.00011 78 2PY 0.00000 0.00000 0.00000 0.00000 -0.00013 79 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 80 3S 0.00000 0.00000 0.00000 0.00004 0.00094 81 3PX 0.00000 0.00000 0.00000 0.00006 -0.00120 82 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00163 83 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00062 84 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 85 4YY 0.00000 0.00000 0.00000 0.00000 -0.00008 86 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 87 4XY 0.00000 0.00000 0.00000 0.00000 -0.00010 88 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 89 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00006 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 -0.00002 0.00009 36 37 38 39 40 36 2S 0.32074 37 2PX 0.00000 0.37565 38 2PY 0.00000 0.00000 0.37783 39 2PZ 0.00000 0.00000 0.00000 0.40890 40 3S 0.21590 0.00000 0.00000 0.00000 0.25580 41 3PX 0.00000 0.09963 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.08065 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.08289 0.00000 44 4XX -0.00417 0.00000 0.00000 0.00000 -0.00327 45 4YY -0.00197 0.00000 0.00000 0.00000 -0.00122 46 4ZZ -0.00105 0.00000 0.00000 0.00000 0.00002 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 H 1S 0.02881 0.00010 0.06669 0.03161 0.03772 51 2S 0.01066 -0.00005 0.04260 0.02255 0.01595 52 7 H 1S 0.02787 0.01071 0.00511 0.08227 0.03362 53 2S 0.00945 0.00763 0.00260 0.05674 0.01155 54 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00000 0.00000 0.00000 0.00002 56 2PX 0.00000 0.00000 0.00000 0.00000 0.00009 57 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00002 0.00010 0.00000 0.00000 0.00050 60 3PX 0.00006 0.00020 0.00001 0.00001 0.00121 61 3PY 0.00000 0.00002 0.00000 0.00000 0.00003 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 63 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 -0.00006 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 75 12 O 1S -0.00002 -0.00026 -0.00026 -0.00010 0.00097 76 2S 0.00058 0.00534 0.00595 0.00219 -0.01492 77 2PX 0.00621 0.00660 0.01265 0.00469 0.00483 78 2PY 0.00778 0.01471 0.00937 0.00631 0.00361 79 2PZ 0.00284 0.00520 0.00598 -0.00024 0.00214 80 3S -0.01285 0.00580 -0.00023 0.00070 -0.05225 81 3PX 0.01139 0.00124 0.01333 0.00501 0.00745 82 3PY 0.01735 0.01919 0.00431 0.00809 0.00639 83 3PZ 0.00617 0.00632 0.00727 -0.00657 0.00454 84 4XX -0.00001 -0.00093 0.00053 0.00009 -0.00026 85 4YY 0.00155 0.00248 0.00042 0.00116 0.00157 86 4ZZ 0.00019 0.00044 0.00051 -0.00003 0.00066 87 4XY 0.00111 0.00025 0.00018 0.00055 0.00049 88 4XZ 0.00037 0.00003 0.00051 0.00003 0.00013 89 4YZ 0.00074 0.00120 0.00050 0.00001 0.00020 90 13 H 1S -0.00031 -0.00124 -0.00015 -0.00009 -0.00337 91 2S -0.00084 -0.00756 -0.00048 -0.00040 0.00069 41 42 43 44 45 41 3PX 0.09161 42 3PY 0.00000 0.05970 43 3PZ 0.00000 0.00000 0.05882 44 4XX 0.00000 0.00000 0.00000 0.00197 45 4YY 0.00000 0.00000 0.00000 -0.00022 0.00197 46 4ZZ 0.00000 0.00000 0.00000 -0.00024 -0.00021 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 H 1S 0.00001 0.03738 0.01364 -0.00108 0.00414 51 2S -0.00002 0.03321 0.01343 -0.00281 0.00593 52 7 H 1S 0.00694 0.00372 0.04048 -0.00118 -0.00115 53 2S 0.00692 0.00277 0.03824 -0.00261 -0.00303 54 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00004 0.00000 0.00000 0.00000 0.00000 56 2PX 0.00019 0.00002 0.00000 0.00000 0.00000 57 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00107 0.00006 0.00001 0.00000 0.00000 60 3PX 0.00167 0.00014 0.00001 0.00000 0.00000 61 3PY 0.00002 0.00001 0.00001 0.00000 0.00000 62 3PZ 0.00000 0.00001 -0.00001 0.00000 0.00000 63 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 64 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S -0.00004 -0.00002 0.00000 0.00000 0.00000 71 10 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 72 2S 0.00004 0.00003 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S -0.00016 0.00000 0.00000 0.00000 0.00000 75 12 O 1S 0.00039 0.00010 0.00002 0.00000 -0.00003 76 2S -0.00366 -0.00096 -0.00016 0.00010 0.00071 77 2PX -0.00059 0.00380 0.00179 -0.00057 0.00103 78 2PY 0.01175 -0.00018 0.00409 0.00151 -0.00091 79 2PZ 0.00373 0.00375 0.00312 0.00058 0.00104 80 3S -0.02076 -0.00991 -0.00337 -0.00140 0.00292 81 3PX -0.00344 0.00403 0.00236 -0.00119 0.00148 82 3PY 0.01870 -0.00276 0.00706 0.00324 -0.00227 83 3PZ 0.00564 0.00632 0.00832 0.00124 0.00239 84 4XX -0.00099 0.00039 0.00004 0.00007 -0.00008 85 4YY 0.00289 -0.00016 0.00104 0.00013 -0.00008 86 4ZZ 0.00080 0.00081 -0.00035 0.00002 0.00002 87 4XY 0.00002 -0.00001 0.00005 -0.00011 0.00010 88 4XZ 0.00001 0.00004 -0.00001 -0.00002 -0.00003 89 4YZ 0.00030 -0.00001 0.00016 0.00008 0.00001 90 13 H 1S -0.00020 -0.00069 -0.00024 0.00035 -0.00005 91 2S -0.00394 0.00002 -0.00011 0.00104 -0.00054 46 47 48 49 50 46 4ZZ 0.00193 47 4XY 0.00000 0.00190 48 4XZ 0.00000 0.00000 0.00148 49 4YZ 0.00000 0.00000 0.00000 0.00194 50 6 H 1S -0.00080 0.00002 0.00005 0.00402 0.22090 51 2S -0.00219 0.00002 0.00001 0.00098 0.12228 52 7 H 1S 0.00598 0.00022 0.00139 0.00113 -0.00064 53 2S 0.00687 0.00006 0.00029 0.00037 -0.01065 54 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 61 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 O 1S 0.00000 -0.00008 -0.00003 -0.00004 0.00000 76 2S -0.00006 0.00176 0.00062 0.00080 -0.00003 77 2PX 0.00004 0.00101 0.00036 0.00139 -0.00003 78 2PY 0.00005 0.00076 0.00169 0.00063 -0.00022 79 2PZ 0.00007 0.00180 -0.00005 -0.00008 0.00000 80 3S 0.00048 0.00162 0.00050 0.00082 -0.00014 81 3PX 0.00036 0.00013 0.00005 0.00082 -0.00045 82 3PY 0.00036 0.00014 0.00129 0.00017 -0.00599 83 3PZ -0.00130 0.00137 0.00042 0.00076 -0.00004 84 4XX -0.00006 -0.00004 0.00000 -0.00006 -0.00001 85 4YY 0.00002 0.00005 0.00018 0.00003 0.00001 86 4ZZ -0.00002 0.00004 0.00000 0.00000 0.00000 87 4XY -0.00001 0.00004 -0.00001 0.00004 0.00005 88 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00013 0.00000 0.00000 0.00000 90 13 H 1S -0.00001 -0.00002 0.00002 -0.00002 -0.00001 91 2S -0.00015 -0.00016 -0.00004 -0.00004 -0.00013 51 52 53 54 55 51 2S 0.18693 52 7 H 1S -0.01018 0.22067 53 2S -0.03503 0.12505 0.19416 54 8 C 1S 0.00000 0.00000 0.00000 2.05030 55 2S 0.00000 0.00000 0.00000 -0.01159 0.30021 56 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00002 0.00000 -0.00009 -0.03317 0.22798 60 3PX 0.00009 0.00000 -0.00018 0.00000 0.00000 61 3PY 0.00004 0.00000 -0.00002 0.00000 0.00000 62 3PZ 0.00001 0.00000 0.00001 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 -0.00134 -0.00255 64 4YY 0.00000 0.00000 0.00000 -0.00145 -0.00033 65 4ZZ 0.00000 0.00000 0.00000 -0.00148 0.00009 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 -0.00166 0.02726 70 2S 0.00001 0.00000 0.00000 -0.00069 0.01180 71 10 H 1S 0.00000 0.00000 0.00000 -0.00171 0.02783 72 2S 0.00002 0.00000 0.00000 -0.00070 0.01179 73 11 H 1S 0.00000 0.00000 0.00000 -0.00166 0.02712 74 2S -0.00001 0.00000 0.00002 -0.00066 0.01147 75 12 O 1S -0.00003 0.00000 -0.00006 0.00000 0.00000 76 2S 0.00012 -0.00002 0.00058 0.00000 0.00000 77 2PX -0.00062 0.00001 0.00020 0.00000 0.00000 78 2PY -0.00662 -0.00004 -0.00120 0.00000 0.00000 79 2PZ -0.00004 -0.00025 -0.00718 0.00000 0.00000 80 3S 0.00631 -0.00006 0.00776 0.00000 0.00000 81 3PX -0.00177 0.00027 0.00117 0.00000 0.00000 82 3PY -0.02745 -0.00084 -0.00348 0.00000 0.00000 83 3PZ -0.00020 -0.00663 -0.03110 0.00000 0.00000 84 4XX -0.00011 -0.00001 -0.00031 0.00000 0.00000 85 4YY -0.00063 0.00000 -0.00021 0.00000 0.00000 86 4ZZ 0.00001 0.00002 -0.00013 0.00000 0.00000 87 4XY 0.00015 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00002 0.00010 0.00000 0.00000 89 4YZ 0.00000 0.00002 -0.00016 0.00000 0.00000 90 13 H 1S -0.00050 -0.00003 -0.00138 0.00000 0.00000 91 2S -0.00169 -0.00063 -0.00368 0.00000 0.00000 56 57 58 59 60 56 2PX 0.39100 57 2PY 0.00000 0.40091 58 2PZ 0.00000 0.00000 0.40293 59 3S 0.00000 0.00000 0.00000 0.28839 60 3PX 0.10745 0.00000 0.00000 0.00000 0.09298 61 3PY 0.00000 0.10618 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.10656 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 -0.00112 0.00000 64 4YY 0.00000 0.00000 0.00000 0.00009 0.00000 65 4ZZ 0.00000 0.00000 0.00000 0.00023 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.01436 0.00243 0.07941 0.03211 0.01040 70 2S 0.00852 0.00159 0.05032 0.00937 0.00953 71 10 H 1S 0.00005 0.07343 0.02381 0.03612 0.00003 72 2S 0.00001 0.04507 0.01444 0.01177 0.00001 73 11 H 1S 0.03666 0.03736 0.02206 0.03196 0.02511 74 2S 0.02263 0.02396 0.01443 0.00896 0.02391 75 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 81 3PX 0.00000 0.00000 0.00000 -0.00001 -0.00003 82 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.08762 62 3PZ 0.00000 0.08712 63 4XX 0.00000 0.00000 0.00101 64 4YY 0.00000 0.00000 -0.00011 0.00105 65 4ZZ 0.00000 0.00000 -0.00009 -0.00004 0.00103 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.00141 0.05224 -0.00071 -0.00083 0.00466 70 2S 0.00142 0.05132 -0.00116 -0.00207 0.00419 71 10 H 1S 0.04840 0.01585 -0.00096 0.00393 -0.00027 72 2S 0.04622 0.01493 -0.00248 0.00386 -0.00045 73 11 H 1S 0.02448 0.01382 0.00038 0.00036 -0.00038 74 2S 0.02422 0.01399 0.00097 0.00031 -0.00087 75 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00095 67 4XZ 0.00000 0.00105 68 4YZ 0.00000 0.00000 0.00095 69 9 H 1S 0.00005 0.00217 0.00034 0.21116 70 2S 0.00002 0.00052 0.00008 0.10776 0.14289 71 10 H 1S 0.00000 0.00000 0.00289 -0.00041 -0.00607 72 2S 0.00000 0.00000 0.00060 -0.00577 -0.01550 73 11 H 1S 0.00255 0.00142 0.00134 -0.00041 -0.00695 74 2S 0.00055 0.00036 0.00027 -0.00703 -0.02167 75 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 10 H 1S 0.21156 72 2S 0.10484 0.13496 73 11 H 1S -0.00041 -0.00588 0.21132 74 2S -0.00619 -0.01615 0.10883 0.14571 75 12 O 1S 0.00000 0.00000 0.00000 0.00000 2.07539 76 2S 0.00000 0.00000 0.00000 0.00000 -0.04124 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00000 0.00000 0.00000 -0.04099 81 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 -0.00072 85 4YY 0.00000 0.00000 0.00000 0.00000 -0.00039 86 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00038 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00103 91 2S 0.00000 0.00000 0.00000 0.00000 0.00120 76 77 78 79 80 76 2S 0.50289 77 2PX 0.00000 0.54040 78 2PY 0.00000 0.00000 0.68245 79 2PZ 0.00000 0.00000 0.00000 0.79386 80 3S 0.44127 0.00000 0.00000 0.00000 0.77814 81 3PX 0.00000 0.14260 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.23068 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.29284 0.00000 84 4XX 0.00685 0.00000 0.00000 0.00000 0.00514 85 4YY -0.00469 0.00000 0.00000 0.00000 -0.01631 86 4ZZ -0.00554 0.00000 0.00000 0.00000 -0.00954 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.01857 0.07567 0.01322 0.00094 -0.00248 91 2S -0.01490 0.02424 0.00386 0.00026 -0.06910 81 82 83 84 85 81 3PX 0.15098 82 3PY 0.00000 0.31394 83 3PZ 0.00000 0.00000 0.43338 84 4XX 0.00000 0.00000 0.00000 0.00208 85 4YY 0.00000 0.00000 0.00000 0.00002 0.00336 86 4ZZ 0.00000 0.00000 0.00000 -0.00007 -0.00002 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.08267 0.01821 0.00152 0.00844 0.00144 91 2S 0.04281 0.00868 0.00071 0.00408 0.00173 86 87 88 89 90 86 4ZZ 0.00114 87 4XY 0.00000 0.00182 88 4XZ 0.00000 0.00000 0.00064 89 4YZ 0.00000 0.00000 0.00000 0.00145 90 13 H 1S -0.00034 0.00405 0.00039 0.00009 0.19959 91 2S 0.00013 0.00043 0.00005 0.00001 0.06832 91 91 2S 0.07054 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.71127 3 2PX 0.74569 4 2PY 0.69512 5 2PZ 0.62029 6 3S 0.50331 7 3PX 0.17882 8 3PY 0.25396 9 3PZ 0.37348 10 4XX 0.00168 11 4YY 0.00144 12 4ZZ -0.01619 13 4XY 0.00821 14 4XZ 0.00669 15 4YZ 0.00583 16 2 H 1S 0.53059 17 2S 0.34057 18 3 C 1S 1.99185 19 2S 0.71046 20 2PX 0.74665 21 2PY 0.68954 22 2PZ 0.60893 23 3S 0.51162 24 3PX 0.19219 25 3PY 0.26094 26 3PZ 0.36732 27 4XX 0.00208 28 4YY 0.00109 29 4ZZ -0.01648 30 4XY 0.00866 31 4XZ 0.00753 32 4YZ 0.00556 33 4 H 1S 0.53268 34 2S 0.34658 35 5 C 1S 1.99197 36 2S 0.69191 37 2PX 0.66920 38 2PY 0.66916 39 2PZ 0.71015 40 3S 0.52941 41 3PX 0.24997 42 3PY 0.24032 43 3PZ 0.27889 44 4XX -0.00013 45 4YY 0.00535 46 4ZZ 0.00597 47 4XY 0.01489 48 4XZ 0.01087 49 4YZ 0.01412 50 6 H 1S 0.53757 51 2S 0.33942 52 7 H 1S 0.53622 53 2S 0.34020 54 8 C 1S 1.99184 55 2S 0.67780 56 2PX 0.70389 57 2PY 0.71478 58 2PZ 0.71641 59 3S 0.63937 60 3PX 0.31318 61 3PY 0.34413 62 3PZ 0.35685 63 4XX -0.00104 64 4YY 0.00343 65 4ZZ 0.00405 66 4XY 0.00751 67 4XZ 0.00783 68 4YZ 0.00692 69 9 H 1S 0.52344 70 2S 0.31886 71 10 H 1S 0.52585 72 2S 0.31905 73 11 H 1S 0.52364 74 2S 0.32176 75 12 O 1S 1.99251 76 2S 0.90092 77 2PX 0.82096 78 2PY 0.98468 79 2PZ 1.10952 80 3S 0.98906 81 3PX 0.43912 82 3PY 0.62157 83 3PZ 0.72934 84 4XX 0.02578 85 4YY -0.00429 86 4ZZ -0.01161 87 4XY 0.00898 88 4XZ 0.00223 89 4YZ 0.00466 90 13 H 1S 0.48201 91 2S 0.12977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.845992 0.358277 0.691145 -0.044247 0.389876 -0.051019 2 H 0.358277 0.601305 -0.044101 0.006786 -0.052874 0.005859 3 C 0.691145 -0.044101 4.827670 0.362418 -0.019463 -0.002596 4 H -0.044247 0.006786 0.362418 0.613031 -0.013246 0.008484 5 C 0.389876 -0.052874 -0.019463 -0.013246 4.848490 0.360247 6 H -0.051019 0.005859 -0.002596 0.008484 0.360247 0.652389 7 H -0.033705 -0.003062 -0.000668 0.000188 0.352736 -0.056499 8 C -0.027547 -0.011129 0.369717 -0.057566 0.005514 0.000167 9 H -0.000875 0.000195 -0.030435 -0.000597 -0.000126 0.000012 10 H -0.004960 0.006596 -0.035769 0.004649 0.000065 0.000016 11 H -0.000684 0.000131 -0.030209 -0.000690 -0.000205 -0.000012 12 O -0.047053 0.003372 0.000329 0.000066 0.229460 -0.037722 13 H 0.006234 -0.000196 -0.000098 -0.000016 -0.018430 -0.002330 7 8 9 10 11 12 1 C -0.033705 -0.027547 -0.000875 -0.004960 -0.000684 -0.047053 2 H -0.003062 -0.011129 0.000195 0.006596 0.000131 0.003372 3 C -0.000668 0.369717 -0.030435 -0.035769 -0.030209 0.000329 4 H 0.000188 -0.057566 -0.000597 0.004649 -0.000690 0.000066 5 C 0.352736 0.005514 -0.000126 0.000065 -0.000205 0.229460 6 H -0.056499 0.000167 0.000012 0.000016 -0.000012 -0.037722 7 H 0.664936 -0.000281 -0.000004 0.000002 0.000025 -0.041517 8 C -0.000281 5.098183 0.368378 0.374480 0.367074 -0.000062 9 H -0.000004 0.368378 0.569564 -0.027748 -0.036070 0.000003 10 H 0.000002 0.374480 -0.027748 0.556203 -0.028637 -0.000001 11 H 0.000025 0.367074 -0.036070 -0.028637 0.574682 -0.000001 12 O -0.041517 -0.000062 0.000003 -0.000001 -0.000001 8.280998 13 H -0.005726 0.000005 0.000000 0.000000 0.000000 0.225565 13 1 C 0.006234 2 H -0.000196 3 C -0.000098 4 H -0.000016 5 C -0.018430 6 H -0.002330 7 H -0.005726 8 C 0.000005 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O 0.225565 13 H 0.406767 Mulliken atomic charges: 1 1 C -0.081435 2 H 0.128841 3 C -0.087939 4 H 0.120741 5 C -0.082044 6 H 0.123004 7 H 0.123574 8 C -0.486931 9 H 0.157704 10 H 0.155102 11 H 0.154595 12 O -0.613438 13 H 0.388226 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.047406 2 H 0.000000 3 C 0.032801 4 H 0.000000 5 C 0.164534 6 H 0.000000 7 H 0.000000 8 C -0.019530 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.225212 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.079517 2 H -0.000069 3 C 0.072797 4 H -0.015049 5 C 0.618947 6 H -0.090976 7 H -0.126628 8 C 0.072577 9 H -0.029261 10 H -0.016205 11 H -0.032737 12 O -0.592477 13 H 0.218597 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.079585 2 H 0.000000 3 C 0.057748 4 H 0.000000 5 C 0.401343 6 H 0.000000 7 H 0.000000 8 C -0.005626 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.373880 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 620.3166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1851 Y= 1.3453 Z= 0.6635 Tot= 1.5114 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.9381 YY= -31.7665 ZZ= -32.3790 XY= 2.9272 XZ= 1.5906 YZ= -1.4199 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7564 YY= -2.0720 ZZ= -2.6845 XY= 2.9272 XZ= 1.5906 YZ= -1.4199 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.8805 YYY= -1.2545 ZZZ= -1.2040 XYY= 0.9848 XXY= 5.7319 XXZ= -0.0847 XZZ= 2.5524 YZZ= -0.5076 YYZ= -0.1421 XYZ= -0.4056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -538.8369 YYYY= -83.6068 ZZZZ= -61.9851 XXXY= 4.0644 XXXZ= -4.6487 YYYX= -2.1240 YYYZ= -2.4011 ZZZX= 0.3826 ZZZY= -0.0510 XXYY= -125.8710 XXZZ= -118.2942 YYZZ= -23.6146 XXYZ= -0.6295 YYXZ= -1.4328 ZZXY= -0.0287 N-N= 1.679565413525D+02 E-N=-8.769325590134D+02 KE= 2.302416897762D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.13685 29.02950 2 (A)--O -10.23015 15.88706 3 (A)--O -10.18597 15.88025 4 (A)--O -10.18039 15.88213 5 (A)--O -10.17742 15.88085 6 (A)--O -1.00797 2.49648 7 (A)--O -0.79115 1.51663 8 (A)--O -0.71682 1.48751 9 (A)--O -0.63197 1.60479 10 (A)--O -0.54859 1.16734 11 (A)--O -0.50209 1.60250 12 (A)--O -0.45304 1.14463 13 (A)--O -0.44543 1.30716 14 (A)--O -0.40817 0.95641 15 (A)--O -0.39395 1.24088 16 (A)--O -0.37198 1.56739 17 (A)--O -0.35174 1.36867 18 (A)--O -0.32359 1.77257 19 (A)--O -0.26688 2.03386 20 (A)--O -0.24238 1.29424 21 (A)--V 0.02100 1.35312 22 (A)--V 0.09063 1.19096 23 (A)--V 0.12014 0.97059 24 (A)--V 0.12212 0.95116 25 (A)--V 0.13829 1.19522 26 (A)--V 0.17365 0.91794 27 (A)--V 0.17742 0.99703 28 (A)--V 0.18637 1.17001 29 (A)--V 0.18748 1.10483 30 (A)--V 0.22398 1.94869 31 (A)--V 0.25059 1.89926 32 (A)--V 0.31085 1.30302 33 (A)--V 0.42913 1.45226 34 (A)--V 0.51132 1.69771 35 (A)--V 0.52132 1.85203 36 (A)--V 0.53934 2.11302 37 (A)--V 0.54741 2.08619 38 (A)--V 0.58763 2.16892 39 (A)--V 0.63490 2.09604 40 (A)--V 0.67110 2.26119 41 (A)--V 0.67880 2.02764 42 (A)--V 0.72804 2.10656 43 (A)--V 0.74613 2.25874 44 (A)--V 0.76937 2.56900 45 (A)--V 0.78073 2.43688 46 (A)--V 0.81799 2.76615 47 (A)--V 0.84945 2.78866 48 (A)--V 0.87455 2.60320 49 (A)--V 0.88371 2.55106 50 (A)--V 0.89711 2.63021 51 (A)--V 0.92584 2.64286 52 (A)--V 0.92802 2.73558 53 (A)--V 0.95782 2.74618 54 (A)--V 0.99228 2.93443 55 (A)--V 1.03523 3.04923 56 (A)--V 1.11623 2.52141 57 (A)--V 1.16540 2.31209 58 (A)--V 1.22222 2.57438 59 (A)--V 1.26646 2.40044 60 (A)--V 1.35439 2.38354 61 (A)--V 1.41464 2.67301 62 (A)--V 1.45570 2.58558 63 (A)--V 1.58152 2.73468 64 (A)--V 1.64018 2.82909 65 (A)--V 1.65529 2.78975 66 (A)--V 1.76580 2.88018 67 (A)--V 1.78849 3.00811 68 (A)--V 1.83928 3.05004 69 (A)--V 1.87368 3.20196 70 (A)--V 1.94656 3.28908 71 (A)--V 2.02121 3.23878 72 (A)--V 2.02886 3.44923 73 (A)--V 2.06091 3.56614 74 (A)--V 2.14924 3.52043 75 (A)--V 2.23030 3.66527 76 (A)--V 2.28073 3.66356 77 (A)--V 2.29039 3.71079 78 (A)--V 2.35178 3.65932 79 (A)--V 2.39485 3.72402 80 (A)--V 2.43891 3.76889 81 (A)--V 2.47211 3.81290 82 (A)--V 2.52438 3.86077 83 (A)--V 2.67928 4.30825 84 (A)--V 2.79441 4.53405 85 (A)--V 2.85755 4.82777 86 (A)--V 2.96928 4.63220 87 (A)--V 3.71358 10.23859 88 (A)--V 4.11743 10.16943 89 (A)--V 4.21679 10.27238 90 (A)--V 4.34131 10.19098 91 (A)--V 4.46090 10.13310 Total kinetic energy from orbitals= 2.302416897762D+02 Exact polarizability: 67.416 -1.456 40.164 5.277 -4.198 34.806 Approx polarizability: 84.774 -7.255 57.360 10.064 -7.433 49.166 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001175 0.000012838 0.000002490 2 1 0.000000663 0.000000974 -0.000001819 3 6 0.000004341 -0.000000838 0.000001050 4 1 -0.000004110 -0.000003686 -0.000003792 5 6 0.000003124 -0.000011976 -0.000001904 6 1 0.000004827 -0.000002969 -0.000002913 7 1 0.000004565 0.000004811 -0.000004962 8 6 -0.000006850 -0.000002168 0.000010087 9 1 -0.000001912 -0.000002798 0.000004341 10 1 -0.000003712 0.000004071 0.000001990 11 1 -0.000005860 0.000001567 0.000006120 12 8 -0.000000864 0.000001180 -0.000000769 13 1 0.000006964 -0.000001007 -0.000009917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012838 RMS 0.000004939 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000001( 1) 0.000013( 14) 0.000002( 27) 2 H 0.000001( 2) 0.000001( 15) -0.000002( 28) 3 C 0.000004( 3) -0.000001( 16) 0.000001( 29) 4 H -0.000004( 4) -0.000004( 17) -0.000004( 30) 5 C 0.000003( 5) -0.000012( 18) -0.000002( 31) 6 H 0.000005( 6) -0.000003( 19) -0.000003( 32) 7 H 0.000005( 7) 0.000005( 20) -0.000005( 33) 8 C -0.000007( 8) -0.000002( 21) 0.000010( 34) 9 H -0.000002( 9) -0.000003( 22) 0.000004( 35) 10 H -0.000004( 10) 0.000004( 23) 0.000002( 36) 11 H -0.000006( 11) 0.000002( 24) 0.000006( 37) 12 O -0.000001( 12) 0.000001( 25) -0.000001( 38) 13 H 0.000007( 13) -0.000001( 26) -0.000010( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000012838 RMS 0.000004939 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 167.9565413525 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 167.9565413525 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) = -232.427678741 A.U. after 9 cycles Convg = 0.9404D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 47.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14211 -10.23302 -10.18401 -10.17579 -10.17368 Alpha occ. eigenvalues -- -1.01310 -0.78910 -0.71486 -0.63083 -0.54753 Alpha occ. eigenvalues -- -0.50585 -0.45380 -0.44419 -0.40169 -0.39265 Alpha occ. eigenvalues -- -0.37031 -0.34968 -0.32527 -0.27087 -0.24127 Alpha virt. eigenvalues -- 0.02149 0.08431 0.12275 0.12718 0.13676 Alpha virt. eigenvalues -- 0.17872 0.18235 0.18603 0.19026 0.22145 Alpha virt. eigenvalues -- 0.25305 0.31253 0.43114 0.51376 0.52273 Alpha virt. eigenvalues -- 0.53930 0.54994 0.58987 0.63655 0.67206 Alpha virt. eigenvalues -- 0.68110 0.73112 0.74733 0.76804 0.78380 Alpha virt. eigenvalues -- 0.81347 0.84622 0.87990 0.88682 0.89764 Alpha virt. eigenvalues -- 0.92627 0.93187 0.96497 0.98596 1.03038 Alpha virt. eigenvalues -- 1.11589 1.16498 1.22185 1.26734 1.35735 Alpha virt. eigenvalues -- 1.41525 1.45571 1.57981 1.63972 1.65398 Alpha virt. eigenvalues -- 1.76267 1.79091 1.83960 1.87573 1.94819 Alpha virt. eigenvalues -- 2.02276 2.02837 2.05953 2.15017 2.23133 Alpha virt. eigenvalues -- 2.28271 2.29360 2.35422 2.39280 2.44031 Alpha virt. eigenvalues -- 2.46958 2.52388 2.67978 2.79215 2.85876 Alpha virt. eigenvalues -- 2.96991 3.70821 4.12006 4.21863 4.34301 Alpha virt. eigenvalues -- 4.46201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848451 0.358546 0.691278 -0.045992 0.390196 -0.049881 2 H 0.358546 0.601549 -0.042503 0.006776 -0.054466 0.005851 3 C 0.691278 -0.042503 4.823510 0.362610 -0.019612 -0.002539 4 H -0.045992 0.006776 0.362610 0.612427 -0.013424 0.008496 5 C 0.390196 -0.054466 -0.019612 -0.013424 4.855068 0.359677 6 H -0.049881 0.005851 -0.002539 0.008496 0.359677 0.653148 7 H -0.034129 -0.002956 -0.000685 0.000198 0.352081 -0.056899 8 C -0.027643 -0.010955 0.370607 -0.056005 0.005510 0.000147 9 H -0.000807 0.000188 -0.030035 -0.000684 -0.000129 0.000012 10 H -0.005179 0.006528 -0.036510 0.004634 0.000081 0.000016 11 H -0.000619 0.000127 -0.029715 -0.000761 -0.000209 -0.000012 12 O -0.047169 0.003331 0.000295 0.000067 0.227587 -0.037632 13 H 0.006359 -0.000205 -0.000097 -0.000016 -0.018680 -0.002453 7 8 9 10 11 12 1 C -0.034129 -0.027643 -0.000807 -0.005179 -0.000619 -0.047169 2 H -0.002956 -0.010955 0.000188 0.006528 0.000127 0.003331 3 C -0.000685 0.370607 -0.030035 -0.036510 -0.029715 0.000295 4 H 0.000198 -0.056005 -0.000684 0.004634 -0.000761 0.000067 5 C 0.352081 0.005510 -0.000129 0.000081 -0.000209 0.227587 6 H -0.056899 0.000147 0.000012 0.000016 -0.000012 -0.037632 7 H 0.670940 -0.000273 -0.000004 0.000002 0.000025 -0.042311 8 C -0.000273 5.094301 0.369063 0.375235 0.368366 -0.000060 9 H -0.000004 0.369063 0.561435 -0.027456 -0.034514 0.000003 10 H 0.000002 0.375235 -0.027456 0.554108 -0.028091 -0.000001 11 H 0.000025 0.368366 -0.034514 -0.028091 0.563333 -0.000001 12 O -0.042311 -0.000060 0.000003 -0.000001 -0.000001 8.286162 13 H -0.005667 0.000005 0.000000 0.000000 0.000000 0.222937 13 1 C 0.006359 2 H -0.000205 3 C -0.000097 4 H -0.000016 5 C -0.018680 6 H -0.002453 7 H -0.005667 8 C 0.000005 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O 0.222937 13 H 0.415857 Mulliken atomic charges: 1 1 C -0.083410 2 H 0.128189 3 C -0.086604 4 H 0.121674 5 C -0.083680 6 H 0.122070 7 H 0.119679 8 C -0.488299 9 H 0.162927 10 H 0.156633 11 H 0.162071 12 O -0.613210 13 H 0.381960 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044779 2 H 0.000000 3 C 0.035070 4 H 0.000000 5 C 0.158069 6 H 0.000000 7 H 0.000000 8 C -0.006668 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.231250 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.095206 2 H -0.000109 3 C 0.088165 4 H -0.014822 5 C 0.627527 6 H -0.091472 7 H -0.132116 8 C 0.060871 9 H -0.021745 10 H -0.014261 11 H -0.023102 12 O -0.590721 13 H 0.206991 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.095315 2 H 0.000000 3 C 0.073344 4 H 0.000000 5 C 0.403939 6 H 0.000000 7 H 0.000000 8 C 0.001762 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.383729 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 620.1752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1393 Y= 1.3522 Z= 0.6381 Tot= 1.5016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.7583 YY= -31.7588 ZZ= -32.3764 XY= 2.9025 XZ= 1.6006 YZ= -1.4237 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8729 YY= -2.1276 ZZ= -2.7453 XY= 2.9025 XZ= 1.6006 YZ= -1.4237 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.5389 YYY= -1.2614 ZZZ= -1.3145 XYY= 0.7128 XXY= 5.7144 XXZ= -0.1133 XZZ= 2.2539 YZZ= -0.5249 YYZ= -0.1467 XYZ= -0.4696 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -535.8659 YYYY= -83.5842 ZZZZ= -61.9989 XXXY= 4.1023 XXXZ= -4.4171 YYYX= -2.1685 YYYZ= -2.4155 ZZZX= 0.4217 ZZZY= -0.0698 XXYY= -125.6519 XXZZ= -117.9967 YYZZ= -23.6155 XXYZ= -0.5876 YYXZ= -1.4591 ZZXY= -0.0490 N-N= 1.679565413525D+02 E-N=-8.769480726850D+02 KE= 2.302435385444D+02 Exact polarizability: 67.670 -1.391 40.125 5.288 -4.212 34.773 Approx polarizability: 85.135 -7.146 57.295 10.082 -7.452 49.114 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000303946 -0.000007974 -0.000022782 2 1 -0.000036916 0.000095168 0.000069746 3 6 -0.000490430 -0.000142969 -0.000139675 4 1 0.000005806 0.000078945 0.000006651 5 6 -0.001523227 0.000370126 0.000418232 6 1 0.000069822 -0.000047601 -0.000049319 7 1 0.000331303 -0.000030672 0.000094182 8 6 0.000034526 -0.000030638 0.000053040 9 1 0.000082908 0.000144301 0.000153132 10 1 -0.000050234 0.000084427 -0.000031718 11 1 0.000184133 -0.000086872 -0.000190548 12 8 0.001253386 -0.000649790 -0.000417688 13 1 -0.000165022 0.000223547 0.000056747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001523227 RMS 0.000377200 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 167.9565413525 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 167.9565413525 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) = -232.427953700 A.U. after 9 cycles Convg = 0.9368D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 47.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13161 -10.22729 -10.18798 -10.18712 -10.17907 Alpha occ. eigenvalues -- -1.00286 -0.79340 -0.71893 -0.63295 -0.54980 Alpha occ. eigenvalues -- -0.49831 -0.45256 -0.44697 -0.41477 -0.39516 Alpha occ. eigenvalues -- -0.37401 -0.35342 -0.32133 -0.26341 -0.24296 Alpha virt. eigenvalues -- 0.02017 0.09690 0.11268 0.12091 0.13993 Alpha virt. eigenvalues -- 0.16613 0.17283 0.18536 0.18884 0.22686 Alpha virt. eigenvalues -- 0.24785 0.30943 0.42704 0.50872 0.51972 Alpha virt. eigenvalues -- 0.53780 0.54632 0.58542 0.63338 0.67013 Alpha virt. eigenvalues -- 0.67659 0.72414 0.74574 0.76948 0.77899 Alpha virt. eigenvalues -- 0.82229 0.85259 0.86856 0.88026 0.89699 Alpha virt. eigenvalues -- 0.92184 0.92841 0.95083 0.99864 1.04012 Alpha virt. eigenvalues -- 1.11646 1.16553 1.22286 1.26555 1.35149 Alpha virt. eigenvalues -- 1.41372 1.45595 1.58307 1.64066 1.65673 Alpha virt. eigenvalues -- 1.76767 1.78721 1.83900 1.87152 1.94500 Alpha virt. eigenvalues -- 2.01927 2.02931 2.06258 2.14829 2.22915 Alpha virt. eigenvalues -- 2.27856 2.28720 2.34947 2.39702 2.43736 Alpha virt. eigenvalues -- 2.47468 2.52511 2.67877 2.79661 2.85638 Alpha virt. eigenvalues -- 2.96872 3.71894 4.11466 4.21490 4.33962 Alpha virt. eigenvalues -- 4.45990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.844129 0.357982 0.690683 -0.042516 0.389284 -0.052157 2 H 0.357982 0.601077 -0.045701 0.006797 -0.051293 0.005869 3 C 0.690683 -0.045701 4.832422 0.362218 -0.019313 -0.002645 4 H -0.042516 0.006797 0.362218 0.613643 -0.013064 0.008482 5 C 0.389284 -0.051293 -0.019313 -0.013064 4.842500 0.360789 6 H -0.052157 0.005869 -0.002645 0.008482 0.360789 0.651632 7 H -0.033270 -0.003167 -0.000654 0.000179 0.353298 -0.056107 8 C -0.027460 -0.011302 0.368526 -0.059150 0.005519 0.000187 9 H -0.000944 0.000202 -0.030840 -0.000509 -0.000124 0.000013 10 H -0.004735 0.006670 -0.035017 0.004665 0.000049 0.000016 11 H -0.000750 0.000134 -0.030705 -0.000615 -0.000200 -0.000012 12 O -0.046941 0.003415 0.000363 0.000064 0.231221 -0.037807 13 H 0.006114 -0.000186 -0.000099 -0.000016 -0.018166 -0.002212 7 8 9 10 11 12 1 C -0.033270 -0.027460 -0.000944 -0.004735 -0.000750 -0.046941 2 H -0.003167 -0.011302 0.000202 0.006670 0.000134 0.003415 3 C -0.000654 0.368526 -0.030840 -0.035017 -0.030705 0.000363 4 H 0.000179 -0.059150 -0.000509 0.004665 -0.000615 0.000064 5 C 0.353298 0.005519 -0.000124 0.000049 -0.000200 0.231221 6 H -0.056107 0.000187 0.000013 0.000016 -0.000012 -0.037807 7 H 0.659033 -0.000290 -0.000004 0.000002 0.000025 -0.040752 8 C -0.000290 5.102729 0.367595 0.373691 0.365600 -0.000065 9 H -0.000004 0.367595 0.577844 -0.028041 -0.037677 0.000003 10 H 0.000002 0.373691 -0.028041 0.558296 -0.029188 -0.000001 11 H 0.000025 0.365600 -0.037677 -0.029188 0.586299 -0.000001 12 O -0.040752 -0.000065 0.000003 -0.000001 -0.000001 8.276070 13 H -0.005767 0.000005 0.000000 0.000000 0.000000 0.227982 13 1 C 0.006114 2 H -0.000186 3 C -0.000099 4 H -0.000016 5 C -0.018166 6 H -0.002212 7 H -0.005767 8 C 0.000005 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O 0.227982 13 H 0.397971 Mulliken atomic charges: 1 1 C -0.079420 2 H 0.129503 3 C -0.089237 4 H 0.119822 5 C -0.080499 6 H 0.123953 7 H 0.127474 8 C -0.485584 9 H 0.152483 10 H 0.153592 11 H 0.147090 12 O -0.613553 13 H 0.394376 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.050083 2 H 0.000000 3 C 0.030586 4 H 0.000000 5 C 0.170927 6 H 0.000000 7 H 0.000000 8 C -0.032419 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.219177 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.064119 2 H 0.000018 3 C 0.057692 4 H -0.015251 5 C 0.610372 6 H -0.090425 7 H -0.121176 8 C 0.084161 9 H -0.036766 10 H -0.018119 11 H -0.042396 12 O -0.593831 13 H 0.229842 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.064101 2 H 0.000000 3 C 0.042440 4 H 0.000000 5 C 0.398770 6 H 0.000000 7 H 0.000000 8 C -0.013121 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.363989 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 620.4624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5084 Y= 1.3382 Z= 0.6888 Tot= 1.5886 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1230 YY= -31.7746 ZZ= -32.3822 XY= 2.9520 XZ= 1.5806 YZ= -1.4164 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6369 YY= -2.0147 ZZ= -2.6223 XY= 2.9520 XZ= 1.5806 YZ= -1.4164 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.2103 YYY= -1.2482 ZZZ= -1.0935 XYY= 1.2567 XXY= 5.7468 XXZ= -0.0563 XZZ= 2.8508 YZZ= -0.4905 YYZ= -0.1377 XYZ= -0.3413 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -541.9143 YYYY= -83.6309 ZZZZ= -61.9740 XXXY= 4.0289 XXXZ= -4.8776 YYYX= -2.0792 YYYZ= -2.3871 ZZZX= 0.3422 ZZZY= -0.0328 XXYY= -126.0954 XXZZ= -118.5992 YYZZ= -23.6144 XXYZ= -0.6730 YYXZ= -1.4065 ZZXY= -0.0086 N-N= 1.679565413525D+02 E-N=-8.769167241084D+02 KE= 2.302398727677D+02 Exact polarizability: 67.211 -1.514 40.203 5.264 -4.181 34.838 Approx polarizability: 84.492 -7.355 57.427 10.044 -7.411 49.219 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267282 -0.000004658 0.000027926 2 1 0.000037229 -0.000098357 -0.000061727 3 6 0.000432273 0.000144129 0.000125761 4 1 -0.000001933 -0.000066440 -0.000003433 5 6 0.001517341 -0.000368436 -0.000414551 6 1 -0.000065806 0.000042900 0.000055500 7 1 -0.000325417 0.000022711 -0.000071483 8 6 0.000008401 0.000035945 -0.000073018 9 1 -0.000097878 -0.000140401 -0.000175751 10 1 0.000041415 -0.000081174 0.000029333 11 1 -0.000219579 0.000109267 0.000183613 12 8 -0.001276982 0.000625727 0.000406944 13 1 0.000218219 -0.000221212 -0.000029114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517341 RMS 0.000375562 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 167.9565413525 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 167.9565413525 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) = -232.426767364 A.U. after 9 cycles Convg = 0.3631D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 47.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13684 -10.23171 -10.18657 -10.17972 -10.17760 Alpha occ. eigenvalues -- -1.00810 -0.79146 -0.71706 -0.63240 -0.54911 Alpha occ. eigenvalues -- -0.50263 -0.45387 -0.44578 -0.40781 -0.39393 Alpha occ. eigenvalues -- -0.37181 -0.35171 -0.32383 -0.26703 -0.24280 Alpha virt. eigenvalues -- 0.02054 0.08974 0.11894 0.12248 0.13728 Alpha virt. eigenvalues -- 0.17376 0.17670 0.18397 0.18886 0.22293 Alpha virt. eigenvalues -- 0.25048 0.31045 0.42867 0.51123 0.52074 Alpha virt. eigenvalues -- 0.53848 0.54730 0.58715 0.63471 0.67133 Alpha virt. eigenvalues -- 0.67816 0.72793 0.74571 0.76883 0.78041 Alpha virt. eigenvalues -- 0.81738 0.84798 0.87435 0.88523 0.89531 Alpha virt. eigenvalues -- 0.92460 0.92843 0.95892 0.99320 1.03541 Alpha virt. eigenvalues -- 1.11572 1.16486 1.22269 1.26593 1.35462 Alpha virt. eigenvalues -- 1.41481 1.45529 1.58100 1.63969 1.65498 Alpha virt. eigenvalues -- 1.76603 1.78863 1.83899 1.87336 1.94629 Alpha virt. eigenvalues -- 2.02122 2.02822 2.06016 2.14918 2.22986 Alpha virt. eigenvalues -- 2.28044 2.29055 2.35180 2.39431 2.43874 Alpha virt. eigenvalues -- 2.47192 2.52405 2.67881 2.79420 2.85717 Alpha virt. eigenvalues -- 2.96885 3.71395 4.11716 4.21654 4.34080 Alpha virt. eigenvalues -- 4.46038 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.842914 0.360062 0.690952 -0.045017 0.390726 -0.051314 2 H 0.360062 0.590135 -0.043360 0.006785 -0.052252 0.005857 3 C 0.690952 -0.043360 4.831635 0.360513 -0.019807 -0.002803 4 H -0.045017 0.006785 0.360513 0.624525 -0.013584 0.008760 5 C 0.390726 -0.052252 -0.019807 -0.013584 4.849109 0.357139 6 H -0.051314 0.005857 -0.002803 0.008760 0.357139 0.665223 7 H -0.033512 -0.003075 -0.000606 0.000193 0.351385 -0.058088 8 C -0.026997 -0.010859 0.368974 -0.058304 0.005504 0.000165 9 H -0.000898 0.000190 -0.030517 -0.000578 -0.000127 0.000013 10 H -0.004810 0.006388 -0.035425 0.004646 0.000066 0.000016 11 H -0.000697 0.000132 -0.030843 -0.000678 -0.000208 -0.000012 12 O -0.047450 0.003259 0.000359 0.000066 0.230773 -0.038089 13 H 0.006248 -0.000187 -0.000102 -0.000016 -0.018088 -0.002391 7 8 9 10 11 12 1 C -0.033512 -0.026997 -0.000898 -0.004810 -0.000697 -0.047450 2 H -0.003075 -0.010859 0.000190 0.006388 0.000132 0.003259 3 C -0.000606 0.368974 -0.030517 -0.035425 -0.030843 0.000359 4 H 0.000193 -0.058304 -0.000578 0.004646 -0.000678 0.000066 5 C 0.351385 0.005504 -0.000127 0.000066 -0.000208 0.230773 6 H -0.058088 0.000165 0.000013 0.000016 -0.000012 -0.038089 7 H 0.670437 -0.000281 -0.000004 0.000002 0.000025 -0.041489 8 C -0.000281 5.097481 0.368995 0.376235 0.365789 -0.000062 9 H -0.000004 0.368995 0.566712 -0.026835 -0.036478 0.000003 10 H 0.000002 0.376235 -0.026835 0.545434 -0.028438 -0.000001 11 H 0.000025 0.365789 -0.036478 -0.028438 0.582510 -0.000001 12 O -0.041489 -0.000062 0.000003 -0.000001 -0.000001 8.275839 13 H -0.005809 0.000005 0.000000 0.000000 0.000000 0.224992 13 1 C 0.006248 2 H -0.000187 3 C -0.000102 4 H -0.000016 5 C -0.018088 6 H -0.002391 7 H -0.005809 8 C 0.000005 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O 0.224992 13 H 0.407788 Mulliken atomic charges: 1 1 C -0.080210 2 H 0.136923 3 C -0.088972 4 H 0.112689 5 C -0.080637 6 H 0.115525 7 H 0.120822 8 C -0.486644 9 H 0.159525 10 H 0.162719 11 H 0.148898 12 O -0.608199 13 H 0.387560 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.056714 2 H 0.000000 3 C 0.023717 4 H 0.000000 5 C 0.155710 6 H 0.000000 7 H 0.000000 8 C -0.015502 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.220639 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.081069 2 H 0.006114 3 C 0.073959 4 H -0.021308 5 C 0.623165 6 H -0.097716 7 H -0.129900 8 C 0.071182 9 H -0.027397 10 H -0.010257 11 H -0.037189 12 O -0.587439 13 H 0.217856 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.074955 2 H 0.000000 3 C 0.052651 4 H 0.000000 5 C 0.395549 6 H 0.000000 7 H 0.000000 8 C -0.003661 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.369583 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 620.3465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1922 Y= 1.1523 Z= 0.6836 Tot= 1.3535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.9384 YY= -31.8018 ZZ= -32.3837 XY= 2.9999 XZ= 1.5693 YZ= -1.4286 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7695 YY= -2.0938 ZZ= -2.6757 XY= 2.9999 XZ= 1.5693 YZ= -1.4286 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.0065 YYY= -1.7872 ZZZ= -1.1774 XYY= 0.8890 XXY= 5.0381 XXZ= -0.1737 XZZ= 2.5210 YZZ= -0.6757 YYZ= -0.0369 XYZ= -0.3777 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -539.1416 YYYY= -83.8324 ZZZZ= -62.0115 XXXY= 4.8775 XXXZ= -4.5481 YYYX= -1.9516 YYYZ= -2.3951 ZZZX= 0.3301 ZZZY= -0.0901 XXYY= -125.7817 XXZZ= -118.3002 YYZZ= -23.6443 XXYZ= -0.6861 YYXZ= -1.5277 ZZXY= 0.0292 N-N= 1.679565413525D+02 E-N=-8.769205477859D+02 KE= 2.302416300575D+02 Exact polarizability: 67.475 -1.495 40.206 5.261 -4.175 34.834 Approx polarizability: 84.862 -7.309 57.448 10.044 -7.395 49.210 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067701 -0.000059018 0.000224828 2 1 0.000073237 0.000123017 -0.000168710 3 6 -0.000044474 -0.000126352 0.000274134 4 1 0.000104951 0.000181771 -0.000190534 5 6 0.000477821 -0.000991792 -0.000229192 6 1 -0.000088608 0.000347419 -0.000201932 7 1 0.000015582 0.000014016 0.000175373 8 6 0.000066748 -0.000165859 -0.000083472 9 1 0.000048264 -0.000126461 0.000059881 10 1 -0.000050753 0.000161533 -0.000176397 11 1 -0.000109984 0.000053090 0.000107680 12 8 -0.000555840 0.001024779 0.000114856 13 1 0.000130756 -0.000436143 0.000093486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024779 RMS 0.000298782 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 167.9565413525 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 167.9565413525 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) = -232.428767751 A.U. after 9 cycles Convg = 0.3482D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 47.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13687 -10.22860 -10.18539 -10.18108 -10.17726 Alpha occ. eigenvalues -- -1.00786 -0.79085 -0.71661 -0.63155 -0.54810 Alpha occ. eigenvalues -- -0.50157 -0.45226 -0.44511 -0.40855 -0.39398 Alpha occ. eigenvalues -- -0.37215 -0.35178 -0.32335 -0.26674 -0.24196 Alpha virt. eigenvalues -- 0.02144 0.09144 0.11911 0.12351 0.13944 Alpha virt. eigenvalues -- 0.17355 0.17801 0.18582 0.18941 0.22507 Alpha virt. eigenvalues -- 0.25066 0.31132 0.42959 0.51139 0.52185 Alpha virt. eigenvalues -- 0.54001 0.54768 0.58814 0.63507 0.67081 Alpha virt. eigenvalues -- 0.67949 0.72813 0.74654 0.76992 0.78105 Alpha virt. eigenvalues -- 0.81850 0.85094 0.87470 0.88214 0.89898 Alpha virt. eigenvalues -- 0.92521 0.92939 0.95682 0.99139 1.03505 Alpha virt. eigenvalues -- 1.11673 1.16595 1.22174 1.26698 1.35415 Alpha virt. eigenvalues -- 1.41445 1.45609 1.58204 1.64064 1.65559 Alpha virt. eigenvalues -- 1.76556 1.78835 1.83955 1.87398 1.94682 Alpha virt. eigenvalues -- 2.02118 2.02948 2.06165 2.14928 2.23072 Alpha virt. eigenvalues -- 2.28099 2.29024 2.35175 2.39539 2.43908 Alpha virt. eigenvalues -- 2.47229 2.52471 2.67975 2.79461 2.85792 Alpha virt. eigenvalues -- 2.96970 3.71320 4.11769 4.21701 4.34182 Alpha virt. eigenvalues -- 4.46142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.849208 0.356332 0.691347 -0.043483 0.388960 -0.050705 2 H 0.356332 0.612737 -0.044854 0.006787 -0.053509 0.005860 3 C 0.691347 -0.044854 4.823832 0.364163 -0.019112 -0.002406 4 H -0.043483 0.006787 0.364163 0.601788 -0.012922 0.008218 5 C 0.388960 -0.053509 -0.019112 -0.012922 4.848215 0.363150 6 H -0.050705 0.005860 -0.002406 0.008218 0.363150 0.639829 7 H -0.033901 -0.003050 -0.000726 0.000184 0.354071 -0.054936 8 C -0.028096 -0.011409 0.370429 -0.056841 0.005526 0.000168 9 H -0.000851 0.000200 -0.030355 -0.000617 -0.000126 0.000012 10 H -0.005122 0.006812 -0.036103 0.004651 0.000064 0.000016 11 H -0.000671 0.000129 -0.029579 -0.000700 -0.000201 -0.000012 12 O -0.046655 0.003488 0.000299 0.000066 0.228082 -0.037352 13 H 0.006221 -0.000205 -0.000095 -0.000016 -0.018764 -0.002271 7 8 9 10 11 12 1 C -0.033901 -0.028096 -0.000851 -0.005122 -0.000671 -0.046655 2 H -0.003050 -0.011409 0.000200 0.006812 0.000129 0.003488 3 C -0.000726 0.370429 -0.030355 -0.036103 -0.029579 0.000299 4 H 0.000184 -0.056841 -0.000617 0.004651 -0.000700 0.000066 5 C 0.354071 0.005526 -0.000126 0.000064 -0.000201 0.228082 6 H -0.054936 0.000168 0.000012 0.000016 -0.000012 -0.037352 7 H 0.659470 -0.000282 -0.000004 0.000002 0.000025 -0.041542 8 C -0.000282 5.099128 0.367762 0.372563 0.368283 -0.000062 9 H -0.000004 0.367762 0.572412 -0.028672 -0.035662 0.000003 10 H 0.000002 0.372563 -0.028672 0.567182 -0.028833 -0.000001 11 H 0.000025 0.368283 -0.035662 -0.028833 0.566941 -0.000001 12 O -0.041542 -0.000062 0.000003 -0.000001 -0.000001 8.286190 13 H -0.005644 0.000005 0.000000 0.000000 0.000000 0.226132 13 1 C 0.006221 2 H -0.000205 3 C -0.000095 4 H -0.000016 5 C -0.018764 6 H -0.002271 7 H -0.005644 8 C 0.000005 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O 0.226132 13 H 0.405739 Mulliken atomic charges: 1 1 C -0.082586 2 H 0.120683 3 C -0.086840 4 H 0.128723 5 C -0.083435 6 H 0.130426 7 H 0.126332 8 C -0.487173 9 H 0.155897 10 H 0.147439 11 H 0.160282 12 O -0.618648 13 H 0.388900 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038097 2 H 0.000000 3 C 0.041883 4 H 0.000000 5 C 0.173324 6 H 0.000000 7 H 0.000000 8 C -0.023555 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.229748 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.077959 2 H -0.006280 3 C 0.071693 4 H -0.008824 5 C 0.614725 6 H -0.084293 7 H -0.123328 8 C 0.073934 9 H -0.031083 10 H -0.022195 11 H -0.028260 12 O -0.597494 13 H 0.219364 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.084239 2 H 0.000000 3 C 0.062869 4 H 0.000000 5 C 0.407105 6 H 0.000000 7 H 0.000000 8 C -0.007604 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.378130 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 620.2885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1782 Y= 1.5381 Z= 0.6433 Tot= 1.6767 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.9374 YY= -31.7335 ZZ= -32.3750 XY= 2.8540 XZ= 1.6123 YZ= -1.4104 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7446 YY= -2.0515 ZZ= -2.6931 XY= 2.8540 XZ= 1.6123 YZ= -1.4104 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.7572 YYY= -0.7231 ZZZ= -1.2309 XYY= 1.0816 XXY= 6.4251 XXZ= 0.0029 XZZ= 2.5841 YZZ= -0.3397 YYZ= -0.2474 XYZ= -0.4339 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -538.5330 YYYY= -83.3938 ZZZZ= -61.9612 XXXY= 3.2485 XXXZ= -4.7457 YYYX= -2.2995 YYYZ= -2.4030 ZZZX= 0.4358 ZZZY= -0.0100 XXYY= -125.9661 XXZZ= -118.2897 YYZZ= -23.5879 XXYZ= -0.5710 YYXZ= -1.3369 ZZXY= -0.0871 N-N= 1.679565413525D+02 E-N=-8.769442198299D+02 KE= 2.302417162126D+02 Exact polarizability: 67.352 -1.416 40.124 5.292 -4.221 34.776 Approx polarizability: 84.689 -7.201 57.279 10.083 -7.473 49.123 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044707 0.000068917 -0.000244187 2 1 -0.000075790 -0.000146164 0.000179306 3 6 0.000043806 0.000108552 -0.000262000 4 1 -0.000097600 -0.000150128 0.000189873 5 6 -0.000450447 0.000974208 0.000242213 6 1 0.000093343 -0.000332418 0.000204195 7 1 -0.000023885 -0.000015182 -0.000162284 8 6 -0.000061290 0.000184350 0.000050529 9 1 -0.000043370 0.000124748 -0.000069448 10 1 0.000041474 -0.000175881 0.000175927 11 1 0.000104636 -0.000033197 -0.000118437 12 8 0.000552443 -0.001036071 -0.000114555 13 1 -0.000128028 0.000428265 -0.000071133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001036071 RMS 0.000296287 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 167.9565413525 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 167.9565413525 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) = -232.427264720 A.U. after 9 cycles Convg = 0.3643D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 47.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13637 -10.23074 -10.18609 -10.18046 -10.17784 Alpha occ. eigenvalues -- -1.00759 -0.79138 -0.71706 -0.63221 -0.54888 Alpha occ. eigenvalues -- -0.50208 -0.45348 -0.44548 -0.40806 -0.39439 Alpha occ. eigenvalues -- -0.37189 -0.35177 -0.32359 -0.26657 -0.24261 Alpha virt. eigenvalues -- 0.02079 0.09081 0.11999 0.12248 0.13625 Alpha virt. eigenvalues -- 0.17462 0.17644 0.18546 0.18714 0.22393 Alpha virt. eigenvalues -- 0.25024 0.31063 0.42891 0.51106 0.52126 Alpha virt. eigenvalues -- 0.53899 0.54673 0.58750 0.63462 0.67116 Alpha virt. eigenvalues -- 0.67835 0.72837 0.74539 0.76895 0.78076 Alpha virt. eigenvalues -- 0.81796 0.84961 0.87480 0.88271 0.89656 Alpha virt. eigenvalues -- 0.92533 0.92825 0.95771 0.99296 1.03602 Alpha virt. eigenvalues -- 1.11579 1.16522 1.22237 1.26645 1.35443 Alpha virt. eigenvalues -- 1.41478 1.45553 1.58133 1.63980 1.65534 Alpha virt. eigenvalues -- 1.76621 1.78861 1.83917 1.87339 1.94634 Alpha virt. eigenvalues -- 2.02120 2.02862 2.06057 2.14918 2.23018 Alpha virt. eigenvalues -- 2.28061 2.29017 2.35168 2.39473 2.43882 Alpha virt. eigenvalues -- 2.47230 2.52429 2.67903 2.79454 2.85731 Alpha virt. eigenvalues -- 2.96905 3.71424 4.11724 4.21646 4.34106 Alpha virt. eigenvalues -- 4.46056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.849719 0.357175 0.690662 -0.044118 0.389305 -0.050461 2 H 0.357175 0.607931 -0.044274 0.006783 -0.053465 0.005873 3 C 0.690662 -0.044274 4.825189 0.363522 -0.019184 -0.002458 4 H -0.044118 0.006783 0.363522 0.606293 -0.013078 0.008344 5 C 0.389305 -0.053465 -0.019184 -0.013078 4.848199 0.361712 6 H -0.050461 0.005873 -0.002458 0.008344 0.361712 0.646118 7 H -0.034451 -0.003104 -0.000649 0.000194 0.349353 -0.057150 8 C -0.027762 -0.011238 0.370114 -0.056880 0.005508 0.000165 9 H -0.000879 0.000190 -0.029682 -0.000615 -0.000124 0.000012 10 H -0.005080 0.006706 -0.036075 0.004646 0.000066 0.000016 11 H -0.000642 0.000134 -0.030408 -0.000716 -0.000207 -0.000012 12 O -0.047366 0.003409 0.000367 0.000066 0.230366 -0.037304 13 H 0.006238 -0.000197 -0.000100 -0.000016 -0.018172 -0.002306 7 8 9 10 11 12 1 C -0.034451 -0.027762 -0.000879 -0.005080 -0.000642 -0.047366 2 H -0.003104 -0.011238 0.000190 0.006706 0.000134 0.003409 3 C -0.000649 0.370114 -0.029682 -0.036075 -0.030408 0.000367 4 H 0.000194 -0.056880 -0.000615 0.004646 -0.000716 0.000066 5 C 0.349353 0.005508 -0.000124 0.000066 -0.000207 0.230366 6 H -0.057150 0.000165 0.000012 0.000016 -0.000012 -0.037304 7 H 0.679399 -0.000286 -0.000004 0.000002 0.000026 -0.042102 8 C -0.000286 5.098280 0.370231 0.373548 0.365727 -0.000063 9 H -0.000004 0.370231 0.557330 -0.027334 -0.035576 0.000003 10 H 0.000002 0.373548 -0.027334 0.562003 -0.029554 -0.000001 11 H 0.000026 0.365727 -0.035576 -0.029554 0.581139 -0.000001 12 O -0.042102 -0.000063 0.000003 -0.000001 -0.000001 8.277860 13 H -0.005839 0.000005 0.000000 0.000000 0.000000 0.225399 13 1 C 0.006238 2 H -0.000197 3 C -0.000100 4 H -0.000016 5 C -0.018172 6 H -0.002306 7 H -0.005839 8 C 0.000005 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O 0.225399 13 H 0.406674 Mulliken atomic charges: 1 1 C -0.082338 2 H 0.124077 3 C -0.087024 4 H 0.125575 5 C -0.080279 6 H 0.127451 7 H 0.114610 8 C -0.487348 9 H 0.166450 10 H 0.151055 11 H 0.150090 12 O -0.610634 13 H 0.388314 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041739 2 H 0.000000 3 C 0.038551 4 H 0.000000 5 C 0.161782 6 H 0.000000 7 H 0.000000 8 C -0.019752 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.222321 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.081334 2 H -0.003725 3 C 0.074573 4 H -0.011339 5 C 0.621730 6 H -0.087906 7 H -0.135226 8 C 0.071513 9 H -0.021530 10 H -0.019266 11 H -0.036208 12 O -0.590188 13 H 0.218905 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.085059 2 H 0.000000 3 C 0.063234 4 H 0.000000 5 C 0.398599 6 H 0.000000 7 H 0.000000 8 C -0.005491 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.371283 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 620.3018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1598 Y= 1.3654 Z= 0.4962 Tot= 1.4616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.8944 YY= -31.7641 ZZ= -32.4054 XY= 2.9020 XZ= 1.6622 YZ= -1.4384 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7935 YY= -2.0761 ZZ= -2.7174 XY= 2.9020 XZ= 1.6622 YZ= -1.4384 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.7929 YYY= -1.1169 ZZZ= -1.5716 XYY= 1.0002 XXY= 5.6370 XXZ= -0.8162 XZZ= 2.3736 YZZ= -0.5207 YYZ= -0.3174 XYZ= -0.4858 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -538.4484 YYYY= -83.5547 ZZZZ= -62.1236 XXXY= 4.1474 XXXZ= -3.6157 YYYX= -2.2249 YYYZ= -2.4566 ZZZX= 0.4909 ZZZY= -0.1116 XXYY= -125.9181 XXZZ= -118.1360 YYZZ= -23.6497 XXYZ= -0.5919 YYXZ= -1.3888 ZZXY= -0.0938 N-N= 1.679565413525D+02 E-N=-8.769277042031D+02 KE= 2.302415099357D+02 Exact polarizability: 67.425 -1.471 40.187 5.244 -4.168 34.832 Approx polarizability: 84.780 -7.276 57.399 10.022 -7.384 49.211 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085289 0.000256013 0.000231652 2 1 -0.000000076 -0.000182531 -0.000091378 3 6 -0.000084756 0.000237514 0.000160191 4 1 -0.000020482 -0.000193244 -0.000085429 5 6 0.000166686 -0.000254385 -0.001011043 6 1 0.000004495 -0.000141291 0.000108433 7 1 0.000145431 0.000118692 0.000394804 8 6 0.000026711 -0.000071256 -0.000253767 9 1 0.000128790 0.000048255 0.000184091 10 1 0.000034444 -0.000151779 -0.000030531 11 1 -0.000091214 0.000150671 -0.000063392 12 8 -0.000253402 0.000095408 0.001060749 13 1 0.000028663 0.000087935 -0.000604380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060749 RMS 0.000295068 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 167.9565413525 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 167.9565413525 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) = -232.428251260 A.U. after 9 cycles Convg = 0.3465D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 47.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13733 -10.22957 -10.18587 -10.18034 -10.17701 Alpha occ. eigenvalues -- -1.00837 -0.79093 -0.71661 -0.63174 -0.54832 Alpha occ. eigenvalues -- -0.50212 -0.45261 -0.44540 -0.40830 -0.39353 Alpha occ. eigenvalues -- -0.37207 -0.35172 -0.32359 -0.26721 -0.24215 Alpha virt. eigenvalues -- 0.02119 0.09041 0.11944 0.12236 0.14032 Alpha virt. eigenvalues -- 0.17250 0.17857 0.18594 0.18937 0.22406 Alpha virt. eigenvalues -- 0.25092 0.31109 0.42934 0.51156 0.52137 Alpha virt. eigenvalues -- 0.53966 0.54809 0.58776 0.63518 0.67102 Alpha virt. eigenvalues -- 0.67924 0.72770 0.74688 0.76979 0.78071 Alpha virt. eigenvalues -- 0.81793 0.84928 0.87422 0.88468 0.89769 Alpha virt. eigenvalues -- 0.92614 0.92800 0.95800 0.99159 1.03444 Alpha virt. eigenvalues -- 1.11667 1.16558 1.22207 1.26646 1.35435 Alpha virt. eigenvalues -- 1.41448 1.45585 1.58171 1.64054 1.65523 Alpha virt. eigenvalues -- 1.76538 1.78838 1.83937 1.87395 1.94677 Alpha virt. eigenvalues -- 2.02121 2.02908 2.06125 2.14929 2.23040 Alpha virt. eigenvalues -- 2.28083 2.29060 2.35186 2.39496 2.43900 Alpha virt. eigenvalues -- 2.47191 2.52447 2.67953 2.79427 2.85779 Alpha virt. eigenvalues -- 2.96949 3.71292 4.11761 4.21711 4.34154 Alpha virt. eigenvalues -- 4.46124 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.842363 0.359325 0.691581 -0.044375 0.390430 -0.051579 2 H 0.359325 0.594759 -0.043930 0.006789 -0.052287 0.005845 3 C 0.691581 -0.043930 4.830247 0.361258 -0.019740 -0.002739 4 H -0.044375 0.006789 0.361258 0.619852 -0.013417 0.008627 5 C 0.390430 -0.052287 -0.019740 -0.013417 4.849046 0.358749 6 H -0.051579 0.005845 -0.002739 0.008627 0.358749 0.658706 7 H -0.032963 -0.003020 -0.000684 0.000183 0.355881 -0.055850 8 C -0.027330 -0.011021 0.369316 -0.058259 0.005521 0.000168 9 H -0.000869 0.000199 -0.031199 -0.000579 -0.000128 0.000013 10 H -0.004844 0.006489 -0.035461 0.004652 0.000064 0.000016 11 H -0.000725 0.000127 -0.030010 -0.000664 -0.000202 -0.000012 12 O -0.046736 0.003336 0.000291 0.000066 0.228534 -0.038146 13 H 0.006230 -0.000195 -0.000096 -0.000016 -0.018683 -0.002355 7 8 9 10 11 12 1 C -0.032963 -0.027330 -0.000869 -0.004844 -0.000725 -0.046736 2 H -0.003020 -0.011021 0.000199 0.006489 0.000127 0.003336 3 C -0.000684 0.369316 -0.031199 -0.035461 -0.030010 0.000291 4 H 0.000183 -0.058259 -0.000579 0.004652 -0.000664 0.000066 5 C 0.355881 0.005521 -0.000128 0.000064 -0.000202 0.228534 6 H -0.055850 0.000168 0.000013 0.000016 -0.000012 -0.038146 7 H 0.650788 -0.000277 -0.000004 0.000002 0.000025 -0.040933 8 C -0.000277 5.098306 0.366337 0.375378 0.368381 -0.000062 9 H -0.000004 0.366337 0.582044 -0.028161 -0.036560 0.000003 10 H 0.000002 0.375378 -0.028161 0.550449 -0.027733 -0.000001 11 H 0.000025 0.368381 -0.036560 -0.027733 0.568273 -0.000001 12 O -0.040933 -0.000062 0.000003 -0.000001 -0.000001 8.284143 13 H -0.005616 0.000005 0.000000 0.000000 0.000000 0.225729 13 1 C 0.006230 2 H -0.000195 3 C -0.000096 4 H -0.000016 5 C -0.018683 6 H -0.002355 7 H -0.005616 8 C 0.000005 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O 0.225729 13 H 0.406850 Mulliken atomic charges: 1 1 C -0.080508 2 H 0.133585 3 C -0.088833 4 H 0.115885 5 C -0.083767 6 H 0.118558 7 H 0.132469 8 C -0.486464 9 H 0.148904 10 H 0.159149 11 H 0.159100 12 O -0.616224 13 H 0.388146 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.053077 2 H 0.000000 3 C 0.027052 4 H 0.000000 5 C 0.167260 6 H 0.000000 7 H 0.000000 8 C -0.019311 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.228078 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.077721 2 H 0.003600 3 C 0.071048 4 H -0.018761 5 C 0.616195 6 H -0.094042 7 H -0.118097 8 C 0.073629 9 H -0.037024 10 H -0.013148 11 H -0.029238 12 O -0.594755 13 H 0.218313 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.074121 2 H 0.000000 3 C 0.052287 4 H 0.000000 5 C 0.404056 6 H 0.000000 7 H 0.000000 8 C -0.005780 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.376442 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 620.3334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2105 Y= 1.3251 Z= 0.8306 Tot= 1.5780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.9824 YY= -31.7697 ZZ= -32.3542 XY= 2.9520 XZ= 1.5177 YZ= -1.4017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7197 YY= -2.0676 ZZ= -2.6521 XY= 2.9520 XZ= 1.5177 YZ= -1.4017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.9722 YYY= -1.3927 ZZZ= -0.8371 XYY= 0.9697 XXY= 5.8263 XXZ= 0.6477 XZZ= 2.7315 YZZ= -0.4951 YYZ= 0.0329 XYZ= -0.3257 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -539.2388 YYYY= -83.6624 ZZZZ= -61.8543 XXXY= 3.9777 XXXZ= -5.6930 YYYX= -2.0242 YYYZ= -2.3456 ZZZX= 0.2682 ZZZY= 0.0081 XXYY= -125.8266 XXZZ= -118.4609 YYZZ= -23.5817 XXYZ= -0.6693 YYXZ= -1.4781 ZZXY= 0.0344 N-N= 1.679565413525D+02 E-N=-8.769370932120D+02 KE= 2.302418246830D+02 Exact polarizability: 67.401 -1.440 40.140 5.310 -4.226 34.779 Approx polarizability: 84.768 -7.234 57.323 10.106 -7.481 49.124 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061046 -0.000249382 -0.000227315 2 1 -0.000001788 0.000176631 0.000102979 3 6 0.000085644 -0.000253379 -0.000171259 4 1 0.000027065 0.000208338 0.000083575 5 6 -0.000145242 0.000238542 0.001000209 6 1 0.000003455 0.000137119 -0.000107576 7 1 -0.000151396 -0.000120268 -0.000355114 8 6 -0.000014653 0.000085551 0.000244529 9 1 -0.000128331 -0.000047969 -0.000217976 10 1 -0.000043814 0.000154955 0.000031463 11 1 0.000085016 -0.000140073 0.000055515 12 8 0.000249586 -0.000092380 -0.001065007 13 1 -0.000026587 -0.000097686 0.000625978 ------------------------------------------------------------------- Cartesian Forces: Max 0.001065007 RMS 0.000294449 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= 9.8583957766D-04 Isotropic polarizability= 47.46 Bohr**3. 1 2 3 1 0.674220D+02 2 -0.145499D+01 0.401636D+02 3 0.527635D+01 -0.419707D+01 0.348050D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 7.2158838919D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 1.4889937407D-03 Max difference in off-diagonal hyperpolarizabilities= 1.2295899684D-02 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.121461D+03 K= 2 block: 1 2 1 0.326221D+02 2 -0.207298D+02 0.216994D+02 K= 3 block: 1 2 3 1 0.645934D+01 2 -0.828647D+01 0.123363D+02 3 -0.173549D+02 0.154000D+02 0.140632D+02 Full mass-weighted force constant matrix: Low frequencies --- -26.7517 0.0009 0.0012 0.0012 8.1111 13.8923 Low frequencies --- 98.9421 178.4618 212.6989 Diagonal vibrational polarizability: 7.3953696 13.6550150 42.6872476 Diagonal vibrational hyperpolarizability: -16.2182387 63.9912694 29.0384399 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 -- 98.8993 178.4613 212.6938 Red. masses -- 2.3211 2.3527 1.3225 Frc consts -- 0.0134 0.0441 0.0353 IR Inten -- 0.8338 5.4972 0.8195 Raman Activ -- 2.7857 0.3719 2.3889 Depolar (P) -- 0.7425 0.7177 0.7468 Depolar (U) -- 0.8522 0.8357 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.20 0.02 0.15 0.04 0.00 0.00 -0.08 2 1 -0.06 0.16 0.38 0.06 0.10 -0.06 0.03 -0.10 -0.25 3 6 0.06 -0.04 -0.03 -0.02 0.11 0.08 -0.04 0.09 0.10 4 1 0.13 -0.15 -0.22 -0.12 0.17 0.17 -0.10 0.18 0.26 5 6 0.02 -0.01 0.11 0.05 0.07 -0.02 0.01 -0.01 -0.02 6 1 -0.01 0.07 0.23 0.13 0.02 -0.11 0.05 0.00 -0.01 7 1 0.18 -0.16 0.10 0.13 0.11 -0.06 -0.02 -0.02 0.00 8 6 0.05 -0.02 -0.08 0.08 -0.14 -0.07 0.00 -0.04 -0.01 9 1 0.23 -0.34 -0.11 0.08 0.15 -0.12 0.30 -0.50 -0.06 10 1 -0.04 0.15 0.22 0.27 -0.34 -0.42 -0.01 0.17 0.36 11 1 -0.06 0.14 -0.43 -0.03 -0.46 0.21 -0.23 0.08 -0.47 12 8 -0.12 0.02 -0.15 -0.12 -0.12 0.02 0.01 -0.02 0.01 13 1 -0.08 -0.07 -0.20 -0.07 -0.22 -0.13 0.02 -0.05 0.07 4 5 6 A A A Frequencies -- 253.3393 294.7559 441.1848 Red. masses -- 1.3228 1.6194 3.7678 Frc consts -- 0.0500 0.0829 0.4321 IR Inten -- 86.2832 39.1704 6.0051 Raman Activ -- 4.6224 3.3173 3.8882 Depolar (P) -- 0.6870 0.7084 0.4269 Depolar (U) -- 0.8144 0.8293 0.5983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.06 0.02 -0.05 0.11 0.09 -0.16 -0.09 2 1 -0.06 0.07 -0.04 0.10 -0.04 0.12 0.24 -0.30 -0.34 3 6 -0.02 0.02 -0.09 0.01 -0.05 0.13 0.17 -0.06 -0.03 4 1 -0.07 0.00 -0.14 0.07 -0.05 0.13 0.23 0.07 0.21 5 6 0.02 -0.01 0.05 -0.02 0.03 -0.10 -0.12 0.12 0.00 6 1 0.12 0.09 0.18 -0.14 -0.07 -0.24 -0.23 0.06 -0.08 7 1 -0.02 -0.18 0.10 0.06 0.22 -0.18 -0.13 0.24 -0.03 8 6 0.02 -0.04 0.07 -0.04 0.03 -0.07 0.19 0.06 0.03 9 1 -0.10 -0.11 0.13 0.10 0.18 -0.16 0.08 -0.02 0.09 10 1 0.14 -0.01 0.11 -0.20 -0.03 -0.18 0.15 0.12 0.15 11 1 0.05 -0.06 0.13 -0.07 0.03 -0.11 0.30 0.18 0.01 12 8 -0.02 0.01 -0.05 0.02 0.03 -0.05 -0.27 0.03 0.06 13 1 0.08 -0.43 0.75 0.08 -0.32 0.68 -0.18 -0.21 0.08 7 8 9 A A A Frequencies -- 496.8401 783.9805 915.0091 Red. masses -- 2.5310 1.4585 1.7813 Frc consts -- 0.3681 0.5282 0.8787 IR Inten -- 3.3273 2.0967 24.6186 Raman Activ -- 2.3851 11.5292 2.7752 Depolar (P) -- 0.2446 0.7306 0.3673 Depolar (U) -- 0.3930 0.8443 0.5372 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.06 -0.08 -0.05 0.03 0.13 -0.02 0.14 0.02 2 1 0.39 -0.03 -0.21 -0.03 -0.29 -0.44 0.09 0.07 -0.10 3 6 -0.04 -0.17 0.01 0.00 -0.02 -0.11 -0.04 -0.09 0.01 4 1 -0.17 -0.08 0.14 -0.06 0.31 0.45 -0.35 0.04 0.21 5 6 0.15 0.14 0.06 0.02 0.00 0.03 -0.11 -0.05 -0.06 6 1 0.32 0.21 0.15 -0.13 -0.12 -0.14 0.09 0.07 0.12 7 1 0.14 -0.04 0.11 0.23 0.22 -0.10 -0.19 -0.30 0.04 8 6 -0.17 0.00 -0.02 -0.02 -0.02 -0.03 0.15 -0.02 0.02 9 1 -0.18 0.11 -0.03 -0.32 -0.14 0.12 0.19 0.29 -0.06 10 1 -0.48 0.01 0.02 0.06 0.08 0.14 -0.34 -0.03 0.01 11 1 0.01 0.23 -0.08 0.18 0.10 0.08 0.38 0.33 -0.13 12 8 -0.06 -0.03 0.02 0.04 -0.01 -0.02 0.02 -0.03 0.00 13 1 0.04 -0.23 -0.14 0.03 0.00 0.01 -0.09 0.24 0.11 10 11 12 A A A Frequencies -- 1000.4909 1014.1727 1044.5632 Red. masses -- 1.3730 1.0867 4.8928 Frc consts -- 0.8098 0.6585 3.1454 IR Inten -- 0.6376 27.8309 38.1959 Raman Activ -- 0.7102 0.2341 8.0327 Depolar (P) -- 0.7404 0.6396 0.4564 Depolar (U) -- 0.8508 0.7802 0.6268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.07 0.01 -0.04 -0.06 -0.15 -0.10 0.00 2 1 -0.42 0.02 0.00 -0.15 0.35 0.63 0.13 -0.09 0.04 3 6 -0.04 0.01 0.00 0.01 -0.01 -0.02 -0.14 -0.07 0.04 4 1 -0.33 -0.06 -0.16 -0.07 0.32 0.55 0.06 -0.18 -0.11 5 6 0.07 0.00 0.11 0.00 0.02 0.00 -0.15 0.35 0.11 6 1 -0.20 -0.21 -0.21 0.03 0.00 -0.02 0.01 0.39 0.20 7 1 0.20 0.41 -0.06 -0.04 0.00 0.02 -0.14 0.09 0.15 8 6 0.07 -0.03 0.04 0.00 -0.01 -0.03 0.12 0.09 -0.03 9 1 0.21 0.23 -0.07 -0.15 -0.06 0.05 0.10 -0.03 0.00 10 1 -0.31 -0.07 -0.03 0.02 0.02 0.03 0.40 0.11 0.00 11 1 0.14 0.17 -0.12 0.11 0.06 0.03 0.06 -0.03 0.05 12 8 0.00 0.02 -0.02 0.00 0.00 0.00 0.18 -0.20 -0.10 13 1 0.08 -0.18 -0.08 0.02 -0.04 -0.02 0.24 -0.28 -0.18 13 14 15 A A A Frequencies -- 1080.3845 1095.4717 1166.1371 Red. masses -- 1.5332 3.5525 1.9949 Frc consts -- 1.0544 2.5118 1.5983 IR Inten -- 1.1140 53.9066 6.7670 Raman Activ -- 0.3933 2.9056 2.9527 Depolar (P) -- 0.5066 0.3209 0.7457 Depolar (U) -- 0.6725 0.4859 0.8543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.18 0.09 -0.06 0.07 0.09 -0.07 2 1 -0.01 0.00 0.02 0.18 0.14 0.00 0.32 0.14 0.04 3 6 -0.03 0.07 0.13 0.17 0.12 -0.01 -0.11 -0.12 0.06 4 1 0.06 -0.18 -0.30 0.12 0.06 -0.12 -0.15 -0.13 0.02 5 6 0.01 -0.01 -0.01 -0.23 0.02 0.16 -0.01 -0.10 0.11 6 1 0.03 0.01 0.01 -0.50 -0.16 -0.07 -0.05 -0.36 -0.28 7 1 0.01 -0.03 -0.01 -0.13 0.25 0.04 0.02 0.30 -0.01 8 6 0.03 -0.07 -0.13 -0.13 -0.11 0.03 0.03 0.11 -0.06 9 1 -0.58 -0.08 0.15 -0.14 0.03 0.01 -0.02 -0.17 0.02 10 1 -0.04 0.15 0.26 -0.44 -0.12 0.02 0.53 0.16 0.00 11 1 0.54 0.25 0.15 -0.06 0.02 -0.04 -0.04 -0.11 0.13 12 8 -0.01 0.01 0.01 0.07 -0.12 -0.09 -0.02 0.01 -0.03 13 1 -0.01 0.01 0.00 -0.09 0.27 0.16 -0.12 0.23 0.14 16 17 18 A A A Frequencies -- 1248.1840 1270.3697 1332.3296 Red. masses -- 1.0836 1.1732 1.2556 Frc consts -- 0.9946 1.1156 1.3132 IR Inten -- 39.1751 45.1146 2.8968 Raman Activ -- 15.8446 10.4482 19.5212 Depolar (P) -- 0.6798 0.6862 0.5330 Depolar (U) -- 0.8094 0.8139 0.6954 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.03 -0.07 -0.05 -0.01 -0.04 -0.06 0.01 2 1 -0.15 0.02 0.03 0.11 -0.03 0.04 0.86 0.01 0.22 3 6 -0.01 -0.01 0.00 0.00 0.03 -0.02 -0.05 0.09 -0.06 4 1 -0.14 -0.02 -0.03 0.27 0.01 0.01 -0.20 0.09 -0.08 5 6 0.00 0.04 -0.02 0.02 0.03 0.04 0.00 -0.03 0.01 6 1 -0.29 0.19 0.21 0.65 -0.11 -0.22 -0.15 -0.03 0.03 7 1 0.69 -0.19 -0.20 0.11 0.13 -0.01 0.22 -0.03 -0.06 8 6 0.00 0.02 0.00 0.01 -0.03 0.03 0.02 -0.02 0.02 9 1 0.01 -0.02 0.00 0.04 0.08 -0.01 0.02 0.11 -0.01 10 1 0.07 0.02 -0.01 -0.13 -0.05 0.00 -0.05 -0.02 0.00 11 1 -0.03 -0.02 0.02 0.02 0.04 -0.06 0.03 0.07 -0.08 12 8 -0.01 -0.04 0.02 -0.02 -0.02 -0.03 0.00 0.02 0.01 13 1 -0.18 0.36 0.22 -0.24 0.47 0.27 0.07 -0.13 -0.07 19 20 21 A A A Frequencies -- 1352.3469 1442.0077 1470.3983 Red. masses -- 1.2525 1.2582 1.4437 Frc consts -- 1.3496 1.5414 1.8391 IR Inten -- 5.9103 1.6728 18.6481 Raman Activ -- 3.0625 22.4612 6.2350 Depolar (P) -- 0.2026 0.5468 0.7473 Depolar (U) -- 0.3369 0.7070 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.06 -0.01 0.01 -0.01 -0.02 -0.01 0.01 2 1 0.06 0.10 -0.02 0.02 0.02 0.00 0.09 -0.02 0.03 3 6 -0.06 -0.04 0.01 -0.02 -0.02 0.01 -0.04 0.01 -0.02 4 1 0.85 -0.02 0.16 0.07 -0.02 0.02 0.11 0.03 0.02 5 6 0.00 -0.03 0.01 0.00 -0.01 0.00 0.17 0.02 -0.02 6 1 -0.24 0.00 0.06 -0.03 -0.01 0.00 -0.55 0.11 0.16 7 1 0.24 -0.01 -0.09 0.04 0.00 -0.01 -0.54 0.15 0.20 8 6 0.01 -0.04 0.02 0.14 0.05 -0.01 0.02 -0.01 0.01 9 1 0.10 0.11 -0.04 -0.49 -0.14 0.28 -0.03 0.10 0.01 10 1 -0.03 -0.04 0.01 -0.53 -0.01 -0.08 0.02 -0.01 0.01 11 1 0.09 0.10 -0.05 -0.42 -0.38 -0.14 -0.01 0.04 -0.09 12 8 0.01 0.01 0.02 0.00 0.00 0.00 -0.02 -0.05 -0.02 13 1 0.08 -0.15 -0.09 0.01 -0.02 -0.01 -0.20 0.37 0.23 22 23 24 A A A Frequencies -- 1510.0240 1521.5407 1540.3460 Red. masses -- 1.0452 1.0569 1.0917 Frc consts -- 1.4041 1.4416 1.5261 IR Inten -- 6.3160 10.1771 1.5170 Raman Activ -- 18.0187 35.4512 12.7572 Depolar (P) -- 0.7475 0.6355 0.6618 Depolar (U) -- 0.8555 0.7771 0.7965 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 0.01 0.01 0.00 0.00 2 1 0.00 0.01 0.01 -0.09 -0.01 -0.02 0.01 0.01 0.02 3 6 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 -0.01 0.02 0.03 -0.03 -0.01 0.00 -0.02 0.00 0.01 5 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 -0.08 -0.02 6 1 0.00 0.00 0.00 0.07 -0.01 -0.02 0.21 0.35 0.57 7 1 0.00 0.00 0.00 0.02 -0.03 -0.01 -0.01 0.68 -0.21 8 6 0.01 -0.03 -0.05 0.01 -0.04 0.03 0.00 0.00 0.00 9 1 0.13 0.45 -0.17 -0.37 0.50 0.08 -0.01 0.00 0.00 10 1 -0.09 0.35 0.62 0.43 0.00 0.06 0.01 0.00 0.00 11 1 -0.15 -0.39 0.25 -0.26 0.16 -0.55 0.00 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 0.02 -0.03 -0.02 0.01 -0.01 -0.01 25 26 27 A A A Frequencies -- 1764.3202 2966.7489 3005.6209 Red. masses -- 5.8708 1.0627 1.0984 Frc consts -- 10.7672 5.5111 5.8463 IR Inten -- 8.2559 74.1371 61.8769 Raman Activ -- 40.5787 138.4495 61.9590 Depolar (P) -- 0.2281 0.1555 0.6282 Depolar (U) -- 0.3715 0.2691 0.7716 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.11 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.39 -0.20 0.03 0.00 0.01 -0.01 0.00 -0.04 0.02 3 6 -0.43 0.12 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.43 0.18 -0.03 0.00 -0.01 0.01 -0.01 -0.02 0.01 5 6 -0.07 0.00 -0.01 -0.03 -0.04 -0.05 0.01 -0.06 0.07 6 1 0.17 0.00 -0.03 -0.03 0.29 -0.21 -0.03 0.78 -0.52 7 1 -0.09 -0.06 0.02 0.30 0.21 0.86 -0.12 -0.10 -0.30 8 6 0.06 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.17 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.19 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.15 0.04 0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3032.4355 3078.6260 3117.0800 Red. masses -- 1.0377 1.0999 1.0977 Frc consts -- 5.6222 6.1421 6.2839 IR Inten -- 32.2202 26.1147 6.5311 Raman Activ -- 182.6942 112.0652 90.3537 Depolar (P) -- 0.0530 0.7477 0.6760 Depolar (U) -- 0.1006 0.8556 0.8067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 4 1 0.00 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.34 0.19 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.05 0.00 0.00 -0.01 0.05 0.08 0.02 -0.07 0.04 9 1 0.23 0.10 0.56 -0.29 -0.11 -0.65 -0.10 -0.06 -0.25 10 1 -0.02 0.36 -0.21 0.00 -0.03 0.04 -0.02 0.73 -0.42 11 1 0.41 -0.42 -0.33 0.43 -0.43 -0.32 -0.14 0.14 0.13 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3138.9678 3156.7630 3744.4330 Red. masses -- 1.0920 1.0884 1.0663 Frc consts -- 6.3397 6.3904 8.8085 IR Inten -- 31.0407 29.0213 6.1043 Raman Activ -- 60.1377 52.0365 209.2381 Depolar (P) -- 0.1250 0.2820 0.3143 Depolar (U) -- 0.2222 0.4399 0.4783 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.07 0.04 0.00 0.00 0.00 2 1 -0.01 -0.15 0.08 0.04 0.86 -0.48 0.00 0.00 0.00 3 6 0.00 -0.07 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 4 1 0.06 0.78 -0.45 0.01 0.13 -0.08 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 8 6 0.01 -0.03 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.05 -0.03 -0.12 -0.01 0.00 -0.02 0.00 0.00 0.00 10 1 -0.01 0.29 -0.16 0.00 0.07 -0.04 0.00 0.00 0.00 11 1 -0.07 0.07 0.06 -0.01 0.01 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.02 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.93 -0.36 -0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 72.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 89.01061 863.55108 890.89394 X 0.99980 0.01922 0.00565 Y -0.01797 0.98494 -0.17198 Z -0.00887 0.17184 0.98509 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.97307 0.10030 0.09722 Rotational constants (GHZ): 20.27557 2.08991 2.02576 Zero-point vibrational energy 297684.3 (Joules/Mol) 71.14825 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 142.29 256.77 306.02 364.50 424.09 (Kelvin) 634.77 714.84 1127.97 1316.49 1439.48 1459.17 1502.89 1554.43 1576.14 1677.81 1795.86 1827.78 1916.92 1945.72 2074.72 2115.57 2172.59 2189.16 2216.21 2538.46 4268.48 4324.41 4362.99 4429.45 4484.78 4516.27 4541.87 5387.40 Zero-point correction= 0.113382 (Hartree/Particle) Thermal correction to Energy= 0.119874 Thermal correction to Enthalpy= 0.120819 Thermal correction to Gibbs Free Energy= 0.083796 Sum of electronic and zero-point Energies= -232.314314 Sum of electronic and thermal Energies= -232.307821 Sum of electronic and thermal Enthalpies= -232.306877 Sum of electronic and thermal Free Energies= -232.343899 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.222 21.723 77.920 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.741 Rotational 0.889 2.981 25.730 Vibrational 73.445 15.762 13.449 Vibration 1 0.604 1.950 3.476 Vibration 2 0.629 1.869 2.344 Vibration 3 0.644 1.822 2.020 Vibration 4 0.665 1.757 1.707 Vibration 5 0.689 1.684 1.447 Vibration 6 0.801 1.380 0.823 Vibration 7 0.852 1.257 0.666 Q Log10(Q) Ln(Q) Total Bot 0.286013D-38 -38.543614 -88.749951 Total V=0 0.405842D+14 13.608357 31.334399 Vib (Bot) 0.126995D-50 -50.896212 -117.192860 Vib (Bot) 1 0.207556D+01 0.317135 0.730229 Vib (Bot) 2 0.112605D+01 0.051559 0.118719 Vib (Bot) 3 0.932799D+00 -0.030212 -0.069565 Vib (Bot) 4 0.769171D+00 -0.113977 -0.262442 Vib (Bot) 5 0.647092D+00 -0.189034 -0.435266 Vib (Bot) 6 0.391464D+00 -0.407308 -0.937861 Vib (Bot) 7 0.331723D+00 -0.479224 -1.103454 Vib (V=0) 0.180201D+02 1.255758 2.891490 Vib (V=0) 1 0.263493D+01 0.420769 0.968857 Vib (V=0) 2 0.173207D+01 0.238565 0.549317 Vib (V=0) 3 0.155835D+01 0.192666 0.443631 Vib (V=0) 4 0.141740D+01 0.151493 0.348825 Vib (V=0) 5 0.131776D+01 0.119836 0.275932 Vib (V=0) 6 0.113502D+01 0.055002 0.126646 Vib (V=0) 7 0.110003D+01 0.041406 0.095341 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240422D+08 7.380974 16.995321 Rotational 0.936751D+05 4.971624 11.447588 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001175 0.000012838 0.000002490 2 1 0.000000663 0.000000974 -0.000001819 3 6 0.000004341 -0.000000838 0.000001050 4 1 -0.000004110 -0.000003686 -0.000003792 5 6 0.000003124 -0.000011976 -0.000001904 6 1 0.000004827 -0.000002969 -0.000002913 7 1 0.000004565 0.000004811 -0.000004962 8 6 -0.000006850 -0.000002168 0.000010087 9 1 -0.000001912 -0.000002798 0.000004341 10 1 -0.000003712 0.000004071 0.000001990 11 1 -0.000005860 0.000001567 0.000006120 12 8 -0.000000864 0.000001180 -0.000000769 13 1 0.000006964 -0.000001007 -0.000009917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012838 RMS 0.000004939 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000001( 1) 0.000013( 14) 0.000002( 27) 2 H 0.000001( 2) 0.000001( 15) -0.000002( 28) 3 C 0.000004( 3) -0.000001( 16) 0.000001( 29) 4 H -0.000004( 4) -0.000004( 17) -0.000004( 30) 5 C 0.000003( 5) -0.000012( 18) -0.000002( 31) 6 H 0.000005( 6) -0.000003( 19) -0.000003( 32) 7 H 0.000005( 7) 0.000005( 20) -0.000005( 33) 8 C -0.000007( 8) -0.000002( 21) 0.000010( 34) 9 H -0.000002( 9) -0.000003( 22) 0.000004( 35) 10 H -0.000004( 10) 0.000004( 23) 0.000002( 36) 11 H -0.000006( 11) 0.000002( 24) 0.000006( 37) 12 O -0.000001( 12) 0.000001( 25) -0.000001( 38) 13 H 0.000007( 13) -0.000001( 26) -0.000010( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000012838 RMS 0.000004939 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 --- 0.00088 0.00247 0.00383 0.00404 0.00787 Eigenvalues --- 0.02208 0.02757 0.04340 0.04829 0.05056 Eigenvalues --- 0.06325 0.07415 0.09170 0.10289 0.11126 Eigenvalues --- 0.11740 0.13403 0.15881 0.17234 0.20152 Eigenvalues --- 0.22053 0.26809 0.33747 0.52745 0.59218 Eigenvalues --- 0.67463 0.73014 0.75458 0.77187 0.85412 Eigenvalues --- 0.94059 1.01473 1.46482 Angle between quadratic step and forces= 73.10 degrees. Linear search not attempted -- first point. TrRot= -0.000130 0.000030 0.000160 -0.427157 -0.000125 0.427128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.41013 0.00000 0.00000 0.00007 0.00001 0.41014 Y1 0.05021 0.00001 0.00000 -0.00002 -0.00003 0.05018 Z1 -0.56571 0.00000 0.00000 -0.00024 -0.00004 -0.56575 X2 2.35327 0.00000 0.00000 0.00006 0.00008 2.35335 Y2 0.21191 0.00000 0.00000 -0.00002 -0.00012 0.21179 Z2 -1.23271 0.00000 0.00000 -0.00026 0.00015 -1.23256 X3 -0.87880 0.00000 0.00000 0.00006 -0.00002 -0.87882 Y3 2.11559 0.00000 0.00000 -0.00004 0.00002 2.11562 Z3 0.09368 0.00000 0.00000 -0.00022 -0.00027 0.09341 X4 -2.81234 0.00000 0.00000 0.00005 -0.00012 -2.81246 Y4 1.89735 0.00000 0.00000 -0.00013 0.00002 1.89737 Z4 0.78035 0.00000 0.00000 -0.00027 -0.00053 0.77982 X5 -0.63184 0.00000 0.00000 0.00009 -0.00006 -0.63190 Y5 -2.58197 -0.00001 0.00000 -0.00006 -0.00003 -2.58200 Z5 -0.48975 0.00000 0.00000 -0.00017 0.00005 -0.48971 X6 -2.56057 0.00000 0.00000 -0.00039 -0.00063 -2.56119 Y6 -2.55993 0.00000 0.00000 0.00005 0.00017 -2.55975 Z6 0.29636 0.00000 0.00000 -0.00138 -0.00138 0.29498 X7 -0.76551 0.00000 0.00000 0.00136 0.00141 -0.76411 Y7 -3.33432 0.00000 0.00000 -0.00045 -0.00052 -3.33484 Z7 -2.43170 0.00000 0.00000 -0.00010 0.00015 -2.43156 X8 0.10735 -0.00001 0.00000 0.00000 0.00002 0.10737 Y8 4.77286 0.00000 0.00000 -0.00001 0.00001 4.77287 Z8 -0.03055 0.00001 0.00000 0.00005 -0.00002 -0.03057 X9 0.04629 0.00000 0.00000 0.00219 0.00201 0.04831 Y9 5.67998 0.00000 0.00000 -0.00106 -0.00093 5.67905 Z9 1.83522 0.00000 0.00000 0.00064 0.00051 1.83573 X10 2.06194 0.00000 0.00000 -0.00077 -0.00068 2.06126 Y10 4.82839 0.00000 0.00000 0.00035 0.00028 4.82867 Z10 -0.70809 0.00000 0.00000 -0.00214 -0.00200 -0.71008 X11 -1.04567 -0.00001 0.00000 -0.00146 -0.00127 -1.04694 Y11 5.94606 0.00000 0.00000 0.00072 0.00071 5.94676 Z11 -1.29718 0.00001 0.00000 0.00207 0.00180 -1.29537 X12 1.02351 0.00000 0.00000 -0.00086 -0.00123 1.02228 Y12 -4.11870 0.00000 0.00000 0.00029 0.00034 -4.11836 Z12 0.99123 0.00000 0.00000 0.00126 0.00175 0.99298 X13 0.49351 0.00001 0.00000 0.00086 0.00047 0.49399 Y13 -5.85995 0.00000 0.00000 0.00000 0.00006 -5.85989 Z13 0.78196 -0.00001 0.00000 -0.00070 -0.00018 0.78178 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002011 0.001800 NO RMS Displacement 0.000801 0.001200 YES Predicted change in Energy=-6.928506D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H8O1|PCUSER|10-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||trans-2-Buten-1-ol(trans-Crotyl a lcoho||0,1|C,0.2170320961,0.0265685729,-0.29936153|H,1.2452949199,0.11 21397297,-0.6523218186|C,-0.4650415567,1.1195228378,0.0495745509|H,-1. 4882265416,1.0040340702,0.4129412143|C,-0.3343578664,-1.3663187941,-0. 2591667206|H,-1.3549934712,-1.3546549995,0.1568278342|H,-0.4050928739, -1.764446946,-1.2868015797|C,0.0568075689,2.5256896297,-0.0161674892|H ,0.0244977872,3.0057144443,0.9711542099|H,1.091130844,2.5550732891,-0. 3747025461|H,-0.5533435431,3.1465170662,-0.6864361794|O,0.5416168484,- 2.1795246323,0.5245337456|H,0.2611566397,-3.1009530743,0.4137960344||V ersion=x86-Win32-G03RevB.04|State=1-A|HF=-232.4276958|RMSD=3.403e-009| RMSF=4.939e-006|Dipole=-0.4673168,-0.1175468,-0.3484125|DipoleDeriv=0. 0730836,0.0070483,-0.10001,0.0313362,-0.1468541,0.0369167,-0.0897231,0 .0073124,-0.1647791,-0.0954869,-0.0476085,0.0693523,-0.0424026,0.01237 06,-0.0004117,0.0683196,-0.0364234,0.0829105,0.101972,0.0487123,-0.098 9105,0.0009017,0.2528401,0.0246878,-0.1106988,0.0582388,-0.1364206,-0. 1146973,-0.04044,0.0771655,-0.0583503,-0.0077226,0.0110972,0.0731413,- 0.0014567,0.0772732,0.4983642,-0.1638851,0.1349472,-0.2382303,0.763098 7,-0.1275077,0.1403323,-0.2538535,0.5953777,-0.2116744,0.0100302,0.044 4694,0.0404691,-0.0303427,0.0113237,0.0754151,0.0364199,-0.0309113,0.0 111333,0.0320491,-0.0205423,0.0129318,-0.1774645,-0.0823992,-0.0480509 ,-0.0454295,-0.2135518,0.0802955,0.0300283,0.0314057,-0.0247191,-0.008 6851,-0.0078233,0.0287566,-0.0206421,0.1461214,0.0751322,-0.0500884,0. 014305,-0.0037725,-0.0597357,-0.0731848,0.0050254,-0.1017278,-0.103180 5,-0.115542,-0.051574,0.0596532,0.0225946,0.022694,-0.011466,0.0667587 ,0.0129312,0.0442328,-0.0015588,0.0351493,-0.0871043,0.0501681,-0.0941 306,0.0559425,-0.0737528,0.1074512,-0.0025223,-0.559666,0.2954967,-0.0 679103,0.2668442,-0.6144128,0.183198,-0.0830376,0.2741382,-0.6033534,0 .2586445,-0.1049182,-0.0568208,-0.0577708,0.0883446,-0.0203733,-0.0524 859,-0.0369586,0.3088033|Polar=41.8741723,-4.0755956,67.4156806,-3.049 8002,3.1282233,33.1007776|PolarDeriv=-4.0137491,-2.9698192,4.6041123,2 .3288994,-0.7719917,-0.386921,-1.0577462,2.4663727,-17.208488,0.169148 4,-1.7111494,-0.3293663,3.1613138,-0.7450739,-2.2415535,1.1235946,-4.6 953363,-2.7147034,7.3902041,0.2887002,0.9684972,-1.9912383,0.2667413,0 .8642172,0.3827465,1.3673775,-0.5608845,-0.0856105,-0.7216983,-0.00373 37,-1.5323278,0.3549513,-0.9293857,1.9660255,0.6279148,-1.2225545,3.68 70267,2.811489,-4.0630861,-2.4115845,0.5773103,0.4105424,1.2633056,-2. 6125547,16.7666804,-0.3645826,1.6665743,0.2934729,-3.0121892,0.6926505 ,2.9706242,-1.2663883,4.7617609,2.676102,-7.2396384,-0.104763,-0.93825 45,2.032805,-0.3130592,-0.8691607,-0.4770687,-1.5426641,0.6009211,0.18 65811,0.6955142,-0.0275136,1.5788556,-0.1597811,0.588644,-2.0391436,-0 .6141767,1.2581181,4.954167,1.3658802,-1.8070356,-2.3161201,1.778848,1 .3571288,-1.0920145,-0.4797031,8.4616049,0.7266493,1.9407781,1.3222704 ,-1.8884233,0.799328,0.3952956,0.4825651,4.3575635,5.257209,-7.2705427 ,-0.8425302,-1.0901944,1.4237672,0.2590262,-0.6758875,0.2906354,-1.931 9182,0.3818116,0.0427294,0.451114,-0.5586465,1.0250895,0.4240282,0.192 7774,-2.0940267,-0.9120783,1.0296192,-0.8936712,-1.3084027,0.7224131,- 1.8055764,-0.3571455,-0.8314882,-0.2674099,-0.2255626,-4.7980663,-0.14 18397,-3.5299891,-1.2297701,-0.1210224,-0.2281865,-3.3281934,-0.995506 8,-3.3867263,-8.5533915,-3.6202953,-2.3251755,1.6661636,2.7067397,-1.4 743079,0.8330905,-0.0673189,2.078892,-10.5496929,-1.1126514,-0.6800645 ,-2.7419754,2.8115314,-1.4577574,-0.5798079,0.8092894,-5.7645737,-3.19 75928,0.3468303,1.7743582,-1.1791591,1.6006847,0.3944414,-0.1817333,0. 098439,-0.2972572,6.2431764,0.2857454,3.6947642,1.6581426,0.0027056,0. 4008857,3.8785426,-0.140118,4.5049044,6.752714,6.3020929,2.0052898,1.1 247039,-1.4350223,-0.1997404,0.4222522,0.3658983,1.7537918,0.2856927,0 .0223053,-0.7300947,0.3493546,-1.0658694,-0.2918816,-0.6659905,1.94838 69,1.2277806,-1.0435778,-2.5124158,2.6891746,-3.4145356,-2.0958393,0.9 039632,-0.861978,0.4892816,-2.5908265,8.163566,0.5922654,-2.5255412,1. 1007886,-1.0932579,1.0725181,-2.6356582,-1.7555348,3.7429333,-2.814935 9,3.1699195,-1.6391271,5.8192743,2.0192227,-1.5261115,0.0661756,0.2592 844,1.7583022,6.7941358,-0.1011739,0.5190068,0.337544,0.2439091,-1.127 3025,3.9676082,2.0931995,-2.0269287,2.3448766,-0.2999281,-1.7450744,-2 .4128991,-0.0567378,0.4620257,-0.1462379,-0.1880325,0.2557501,-14.5804 572,-0.2195662,0.9307856,-0.1705675,-0.110315,0.265621,-1.6129027,-0.1 323428,-1.8230374,0.2281169|HyperPolar=-18.873688,19.192168,-20.420677 ,-127.1964183,-11.7786508,8.5724742,-3.4984224,-18.1320562,19.0048948, -25.6348349|PG=C01 [X(C4H8O1)]|NImag=0||0.64826627,-0.11438663,0.74203 260,-0.18389781,0.09782241,0.22084054,-0.29511990,-0.02182582,0.088465 36,0.31550264,-0.02358725,-0.05886894,0.00516301,0.02354514,0.05917428 ,0.08822519,0.00411388,-0.06982761,-0.09967800,-0.00300462,0.06018309, -0.22905429,0.18676738,0.08245656,-0.01365236,0.02558096,0.01001808,0. 63174601,0.18755761,-0.40468601,-0.09934048,-0.00286002,0.00449949,0.0 0056182,-0.11145304,0.73886418,0.08240754,-0.09825655,-0.08744422,0.00 683647,-0.00926513,0.00193146,-0.18655160,0.09318670,0.22438519,-0.015 80266,-0.00233568,0.00774814,0.00068982,0.00223781,0.00414724,-0.28778 099,-0.02586516,0.08869538,0.30826376,0.02585769,0.00485171,-0.0095681 2,0.00196034,-0.00361869,-0.00223058,-0.02927812,-0.06099851,0.0089171 4,0.02907233,0.06355443,0.00985669,0.00118099,0.00305677,0.00361836,-0 .00229297,0.00965761,0.08855614,0.00785908,-0.07230747,-0.10084439,-0. 00701718,0.06221754,-0.11658218,-0.05573723,0.00810013,-0.01099413,-0. 02922414,-0.00034462,0.00983411,0.01339785,-0.00160536,-0.00080864,0.0 0291106,-0.00236702,0.55292264,-0.06470632,-0.19384075,-0.00692993,0.0 0166517,-0.00130918,-0.00018305,-0.00500874,-0.02985520,-0.00318180,-0 .00211164,0.00127576,0.00040863,0.02593581,0.50726311,0.01065860,-0.00 117515,-0.07547756,0.00405969,0.01032845,0.00221416,-0.00427468,-0.009 25847,0.00277022,-0.00275629,-0.00006600,-0.00688421,-0.04631105,0.040 79430,0.52615438,-0.01246887,-0.00210147,0.00708437,0.00002904,-0.0019 0998,0.00034454,0.00008126,0.00238217,-0.00030174,0.00121762,-0.000798 36,0.00011054,-0.24576060,-0.00526144,0.09217830,0.27814683,-0.0296568 4,-0.00061629,0.01337304,-0.00203262,-0.00534027,-0.00022670,-0.001706 56,0.00132358,0.00056049,0.00104779,-0.00017119,-0.00049752,-0.0031704 7,-0.05352790,-0.00139405,-0.00278962,0.05878129,0.00034284,-0.0019728 9,0.00054365,-0.00019923,0.00017124,0.00150913,-0.00088402,-0.00013191 ,0.00003271,-0.00031929,0.00021731,0.00011577,0.09445071,0.00041965,-0 .09804348,-0.09536711,-0.00287692,0.09870019,0.00197928,-0.00660779,-0 .01171584,0.00038817,0.00067033,0.00005115,-0.00094646,-0.00052834,0.0 0021146,0.00032054,-0.00011655,0.00003449,-0.05547173,-0.00345612,-0.0 0085498,0.00200773,0.01139318,0.02806002,0.05686612,0.00136847,-0.0166 8426,-0.02922581,-0.00006527,0.00096015,0.00105501,-0.00375046,-0.0011 4738,0.00021539,-0.00043178,-0.00000188,-0.00126185,-0.00605402,-0.084 93586,-0.08833511,-0.00103294,0.00236132,0.00037516,0.00013302,0.09368 535,0.00120997,-0.00218833,0.00360696,-0.00037087,-0.00047782,0.000235 08,-0.00085880,0.00006406,0.00050423,-0.00025050,0.00012890,-0.0000543 3,-0.00139135,-0.08270222,-0.24750000,0.00221946,-0.00771811,-0.012342 97,0.01360942,0.08727691,0.27802224,0.01103049,0.01437348,-0.00098320, 0.00009481,0.00204809,-0.00243953,-0.10966738,-0.05158770,0.00874069,- 0.00770993,-0.02833098,0.00124347,-0.00104944,0.00102997,0.00626156,0. 00051730,0.00005228,-0.00022961,0.00065818,0.00185382,-0.00013760,0.57 393049,-0.00741175,-0.03154228,-0.00061066,-0.00136947,0.00166788,0.00 139159,-0.04699630,-0.20566454,0.00525801,0.00040157,-0.00089515,-0.00 039452,0.00145493,0.00156279,-0.00185458,-0.00024336,-0.00013447,0.000 07818,-0.00027874,-0.00089729,-0.00002446,-0.02091053,0.50213635,-0.00 248133,-0.01077275,0.00467455,-0.00272052,0.00023678,-0.00648449,0.008 16785,0.00741733,-0.07524953,0.00343529,0.00985828,0.00166508,0.006709 46,0.00151816,0.01278136,-0.00071741,-0.00016039,0.00008240,0.00042611 ,0.00257046,-0.00028679,-0.01550019,0.00506363,0.54335408,-0.00070298, -0.00091697,0.00020529,0.00029237,-0.00009486,0.00010181,0.00099323,-0 .00364908,-0.01109938,0.00023774,0.00044910,0.00020145,0.00086372,0.00 058163,0.00026640,-0.00008200,0.00003425,0.00001931,-0.00004519,-0.000 08273,0.00000851,-0.05038177,0.00145951,0.00839730,0.04777093,-0.00382 638,-0.00256324,0.00043095,-0.00041079,0.00016673,-0.00118652,0.003056 08,-0.01813774,-0.02953881,-0.00008027,0.00093088,0.00091439,0.0017875 5,0.00050341,0.00217994,-0.00019235,-0.00005675,0.00003073,0.00006607, 0.00025877,-0.00005072,0.00268704,-0.09159101,-0.10109268,-0.00242724, 0.10359212,-0.00085327,0.00097347,0.00027202,-0.00014986,0.00009359,-0 .00006208,-0.00001188,-0.00015944,0.00561947,-0.00028960,-0.00068343,0 .00033126,-0.00017222,0.00007351,-0.00031440,-0.00001259,-0.00002751,0 .00000222,-0.00001206,-0.00008974,0.00000218,0.00948480,-0.09860054,-0 .25846673,-0.00885523,0.10963745,0.28069367,0.00101755,0.00183848,-0.0 0035931,0.00071039,-0.00077571,-0.00031605,-0.01156216,-0.00072638,0.0 0379187,0.00070281,-0.00198429,0.00014561,0.00039367,0.00017282,-0.000 24708,0.00009113,0.00027004,0.00000362,-0.00000503,-0.00015169,-0.0000 1279,-0.28625325,-0.00413959,0.08205047,0.00081446,0.00058209,-0.00014 597,0.31012441,-0.00135580,0.00206611,0.00062920,0.00114700,-0.0001268 3,-0.00044749,-0.03256960,0.00000530,0.01148930,-0.00180604,-0.0056784 3,0.00004971,-0.00004159,0.00000229,-0.00001775,0.00033723,0.00012128, -0.00011958,0.00007246,-0.00002557,-0.00001624,-0.00172018,-0.05006773 ,0.00042209,0.01361985,-0.00029623,-0.00296894,0.00548943,0.05383116,- 0.00063267,-0.00043785,-0.00029951,-0.00012287,0.00021779,0.00030269,0 .00113120,0.00045285,-0.00115324,0.00026445,0.00006711,0.00181450,-0.0 0015905,-0.00006886,-0.00006493,-0.00001889,-0.00006144,-0.00000342,-0 .00005248,-0.00000925,0.00000344,0.08222616,0.00120319,-0.07874176,0.0 2878908,0.00119246,-0.00838912,-0.09129854,-0.00127910,0.07881844,-0.0 0021843,-0.00087487,-0.00005501,0.00011911,-0.00013557,-0.00029952,0.0 0923699,-0.00589131,0.00941366,0.00027594,0.00086245,-0.00016388,0.000 03673,0.00002706,-0.00099628,-0.00001791,0.00003570,0.00001166,-0.0000 5015,-0.00038442,0.00003913,-0.13125720,0.07798848,-0.08732334,0.00029 280,-0.00121957,0.00098286,-0.01610085,0.01667173,-0.02009895,0.137672 14,-0.00363421,-0.00146592,0.00188466,0.00038595,-0.00010044,0.0010795 0,0.01964864,-0.02238911,0.01743336,-0.00063816,0.00093591,-0.00054414 ,-0.00043531,-0.00022487,-0.00326689,-0.00002286,0.00002461,0.00005999 ,-0.00021917,-0.00105638,0.00006880,0.08078891,-0.12416776,0.08973465, -0.00845008,0.00869607,-0.00831522,-0.00036951,0.00023745,-0.00143847, -0.08716463,0.13917634,0.00051304,-0.00062077,-0.00023061,0.00006340,- 0.00002909,0.00028804,0.00110522,-0.00056050,0.00140264,0.00021590,0.0 0034567,0.00020657,-0.00030148,-0.00028076,-0.00015060,0.00003904,0.00 000504,-0.00001822,-0.00002885,0.00005378,-0.00003127,-0.08823401,0.08 834241,-0.14355840,-0.01811585,0.01714810,-0.01971908,0.00633126,-0.00 776849,0.00780813,0.09839643,-0.09687492,0.15407108,0.01051596,0.00071 674,0.00478662,0.00182062,0.00154320,0.00043336,0.00014788,-0.00158566 ,-0.00050483,0.00050419,-0.00068448,-0.00008913,-0.13667013,0.01941934 ,-0.05733484,-0.02362935,0.02563767,-0.02609425,-0.00623885,0.00892888 ,-0.01352717,0.00001272,-0.00004095,-0.00093138,-0.00007639,-0.0001462 7,0.00004362,0.00008014,0.00017237,-0.00002395,0.00002707,0.00018218,0 .00002137,0.22351848,0.02810818,-0.03490163,0.02308310,-0.00014293,0.0 0239534,-0.00070185,-0.00346914,-0.00211250,0.00207906,0.00035412,-0.0 0011147,0.00137097,0.06174192,-0.12461125,0.05904901,0.01227143,-0.003 52795,0.00485626,0.00017929,0.00502101,0.00600789,-0.00022920,-0.00031 415,-0.00392298,-0.00040959,-0.00129465,0.00000917,-0.00018853,-0.0000 6800,0.00014821,0.00007398,0.00023321,0.00019881,0.05689821,0.60183125 ,-0.00147401,0.00911394,0.00272317,0.00013552,-0.00090287,0.00007361,0 .00079606,-0.00122335,-0.00054799,-0.00001591,0.00010417,0.00028372,-0 .06220889,0.02108448,-0.11433210,-0.00515158,-0.00023113,0.00914595,-0 .03082508,0.02694895,-0.02283062,-0.00047408,0.00017204,-0.00035320,0. 00005241,0.00017539,0.00005161,0.00004393,0.00002374,-0.00007550,0.000 13620,0.00024793,-0.00006381,0.13423588,-0.01984172,0.15218443,-0.0028 6022,0.00109037,-0.00183532,0.00011944,0.00010198,-0.00024364,0.000624 15,0.00080906,-0.00003415,-0.00011021,0.00007980,-0.00030232,0.0032859 9,0.03171247,-0.00064934,-0.00013216,0.00088518,0.00020535,0.00053739, -0.00033087,-0.00053740,0.00007498,0.00008618,0.00048768,0.00002308,0. 00012406,-0.00000861,-0.00001326,-0.00001685,-0.00000349,-0.00001623,- 0.00007176,-0.00000548,-0.07001234,-0.15518774,-0.03525044,0.06847940, 0.00567323,-0.00378109,0.00328865,0.00000331,0.00050047,-0.00022100,-0 .00082112,0.00029843,0.00110284,0.00015512,-0.00007337,0.00022442,-0.0 1256637,-0.02230234,-0.00698370,-0.00063845,0.00076275,-0.00110722,-0. 00130763,0.00246205,-0.00036866,-0.00005501,-0.00009263,-0.00087258,-0 .00011378,-0.00020836,0.00005760,-0.00001716,-0.00000081,0.00001336,0. 00001098,0.00010090,0.00004074,-0.11104123,-0.44253922,-0.03567158,0.1 2071812,0.46487322,-0.00387478,0.00221960,-0.00243814,0.00006256,-0.00 023837,-0.00002069,0.00034988,0.00113233,0.00005653,-0.00003041,-0.000 07328,-0.00010280,0.00560073,0.02904790,-0.00115283,-0.00040692,-0.000 74479,0.00027608,0.00109664,0.00042609,0.00067186,0.00004155,-0.000024 31,0.00058343,0.00002888,0.00015931,-0.00002102,0.00001299,0.00000354, -0.00001972,-0.00004295,-0.00006924,-0.00000447,-0.04101531,-0.0723359 2,-0.02625928,0.03817714,0.04049714,0.02843105||0.00000117,-0.00001284 ,-0.00000249,-0.00000066,-0.00000097,0.00000182,-0.00000434,0.00000084 ,-0.00000105,0.00000411,0.00000369,0.00000379,-0.00000312,0.00001198,0 .00000190,-0.00000483,0.00000297,0.00000291,-0.00000456,-0.00000481,0. 00000496,0.00000685,0.00000217,-0.00001009,0.00000191,0.00000280,-0.00 000434,0.00000371,-0.00000407,-0.00000199,0.00000586,-0.00000157,-0.00 000612,0.00000086,-0.00000118,0.00000077,-0.00000696,0.00000101,0.0000 0992|||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 20 minutes 57.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 03:04:49 2010.