Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/44639/Gau-6320.inp" -scrdir="/scratch/webmo-13362/44639/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6321. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 1-Dec-2016 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------- C7H8O anisole ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.41761 B2 1.36693 B3 1.40303 B4 1.39005 B5 1.39954 B6 1.39271 B7 1.39988 B8 1.08411 B9 1.0871 B10 1.0861 B11 1.08697 B12 1.0857 B13 1.09168 B14 1.09835 B15 1.09835 A1 118.19535 A2 115.57577 A3 120.01879 A4 120.56651 A5 119.17451 A6 119.83079 A7 120.99994 A8 120.05442 A9 120.41509 A10 120.09699 A11 121.53827 A12 105.95696 A13 111.64321 A14 111.64321 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 -61.17739 D13 61.17739 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.417608 3 6 0 1.204728 0.000000 2.063452 4 6 0 1.140604 0.000000 3.465016 5 6 0 2.311156 0.000000 4.214721 6 6 0 3.560419 0.000000 3.583806 7 6 0 3.618240 0.000000 2.192301 8 6 0 2.449683 0.000000 1.423324 9 1 0 2.521318 0.000000 0.341585 10 1 0 4.580967 0.000000 1.687394 11 1 0 4.473464 0.000000 4.171994 12 1 0 2.248550 0.000000 5.299882 13 1 0 0.163318 0.000000 3.937946 14 1 0 -1.049620 0.000000 -0.300121 15 1 0 0.492181 0.894438 -0.405099 16 1 0 0.492181 -0.894438 -0.405099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417608 0.000000 3 C 2.389394 1.366925 0.000000 4 C 3.647919 2.343685 1.403031 0.000000 5 C 4.806799 3.628399 2.419120 1.390053 0.000000 6 C 5.051757 4.167613 2.803704 2.422730 1.399540 7 C 4.230584 3.700244 2.416948 2.785406 2.408038 8 C 2.833161 2.449690 1.399884 2.425324 2.794832 9 H 2.544352 2.741327 2.167541 3.414996 3.878834 10 H 4.881860 4.588904 3.397118 3.872472 3.396973 11 H 6.116977 5.253429 3.889805 3.407019 2.162731 12 H 5.757145 4.486427 3.400594 2.143426 1.086965 13 H 3.941331 2.525624 2.144356 1.085702 2.165597 14 H 1.091684 2.013031 3.266276 4.355839 5.628375 15 H 1.098347 2.089144 2.720567 4.024706 5.044940 16 H 1.098347 2.089144 2.720567 4.024706 5.044940 6 7 8 9 10 6 C 0.000000 7 C 1.392706 0.000000 8 C 2.429283 1.398875 0.000000 9 H 3.404663 2.151369 1.084109 0.000000 10 H 2.153578 1.087095 2.147581 2.460356 0.000000 11 H 1.086101 2.156523 3.413337 4.299175 2.486924 12 H 2.160073 3.396043 3.881772 4.965794 4.300028 13 H 3.415510 3.870886 3.398645 4.300462 4.957883 14 H 6.028047 5.291604 3.900690 3.628138 5.971073 15 H 5.111308 4.161580 2.823998 2.339862 4.679392 16 H 5.111308 4.161580 2.823998 2.339862 4.679392 11 12 13 14 15 11 H 0.000000 12 H 2.494469 0.000000 13 H 4.316496 2.490594 0.000000 14 H 7.106635 6.499073 4.408223 0.000000 15 H 6.131917 6.035864 4.446370 1.785550 0.000000 16 H 6.131917 6.035864 4.446370 1.785550 1.788876 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.698781 2.209996 0.000000 2 8 0 0.325760 1.857255 0.000000 3 6 0 0.000000 0.529714 0.000000 4 6 0 -1.373438 0.243073 0.000000 5 6 0 -1.808296 -1.077210 0.000000 6 6 0 -0.886372 -2.130192 0.000000 7 6 0 0.475753 -1.839948 0.000000 8 6 0 0.929774 -0.516802 0.000000 9 1 0 1.995315 -0.317016 0.000000 10 1 0 1.204335 -2.646760 0.000000 11 1 0 -1.228868 -3.160877 0.000000 12 1 0 -2.874904 -1.286592 0.000000 13 1 0 -2.074669 1.071942 0.000000 14 1 0 1.728286 3.301281 0.000000 15 1 0 2.213607 1.834096 0.894438 16 1 0 2.213607 1.834096 -0.894438 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0357193 1.5601565 1.2002480 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 102 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 102 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1976957214 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 136 RedAO= T EigKep= 6.82D-04 NBF= 102 34 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 102 34 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=66613710. 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(RB3LYP) = -346.771316426 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17469 -10.24327 -10.23953 -10.18755 -10.18626 Alpha occ. eigenvalues -- -10.18413 -10.18002 -10.17898 -1.06039 -0.84360 Alpha occ. eigenvalues -- -0.75151 -0.73981 -0.69125 -0.60415 -0.58555 Alpha occ. eigenvalues -- -0.53164 -0.48103 -0.47292 -0.46590 -0.44241 Alpha occ. eigenvalues -- -0.41857 -0.40877 -0.37241 -0.36240 -0.35278 Alpha occ. eigenvalues -- -0.32222 -0.31490 -0.24605 -0.21515 Alpha virt. eigenvalues -- 0.00402 0.01799 0.09142 0.10824 0.13253 Alpha virt. eigenvalues -- 0.14874 0.15681 0.16644 0.16895 0.17364 Alpha virt. eigenvalues -- 0.19110 0.20215 0.25698 0.30471 0.30851 Alpha virt. eigenvalues -- 0.34389 0.36204 0.46885 0.50518 0.52364 Alpha virt. eigenvalues -- 0.52416 0.55499 0.55567 0.58107 0.59661 Alpha virt. eigenvalues -- 0.60392 0.60956 0.61830 0.61897 0.62392 Alpha virt. eigenvalues -- 0.64118 0.66933 0.68577 0.74538 0.76023 Alpha virt. eigenvalues -- 0.83654 0.84315 0.84731 0.85267 0.85887 Alpha virt. eigenvalues -- 0.87021 0.91324 0.92227 0.93970 0.94966 Alpha virt. eigenvalues -- 0.96951 1.02787 1.04863 1.04969 1.09978 Alpha virt. eigenvalues -- 1.10849 1.17742 1.20841 1.25603 1.29193 Alpha virt. eigenvalues -- 1.32720 1.36877 1.42596 1.44497 1.45899 Alpha virt. eigenvalues -- 1.46138 1.49601 1.51725 1.52865 1.68785 Alpha virt. eigenvalues -- 1.76690 1.82185 1.83207 1.87668 1.89769 Alpha virt. eigenvalues -- 1.96182 1.96994 1.98113 2.01798 2.07084 Alpha virt. eigenvalues -- 2.08886 2.10340 2.14162 2.15455 2.15732 Alpha virt. eigenvalues -- 2.23530 2.24332 2.27460 2.31375 2.35430 Alpha virt. eigenvalues -- 2.37008 2.51774 2.54602 2.59447 2.62632 Alpha virt. eigenvalues -- 2.66517 2.67283 2.73233 2.74646 2.78763 Alpha virt. eigenvalues -- 2.88889 2.98865 3.17218 3.42688 4.05273 Alpha virt. eigenvalues -- 4.09513 4.12021 4.20317 4.30699 4.34484 Alpha virt. eigenvalues -- 4.44013 4.74296 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17469 -10.24327 -10.23953 -10.18755 -10.18626 1 1 C 1S 0.00001 -0.00048 0.99293 0.00000 0.00000 2 2S 0.00021 -0.00015 0.04932 -0.00007 0.00001 3 2PX -0.00041 -0.00002 -0.00085 0.00000 -0.00003 4 2PY -0.00005 -0.00001 -0.00041 0.00005 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00171 -0.00007 -0.01395 0.00026 0.00008 7 3PX 0.00084 0.00018 -0.00013 -0.00004 -0.00003 8 3PY 0.00003 -0.00065 0.00081 -0.00029 0.00002 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00040 0.00001 -0.00885 -0.00001 0.00003 11 4YY 0.00002 0.00006 -0.00905 -0.00002 0.00000 12 4ZZ 0.00002 0.00005 -0.00911 -0.00003 0.00000 13 4XY 0.00007 0.00016 0.00006 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.99263 0.00014 -0.00007 0.00000 -0.00001 17 2S 0.02547 0.00109 0.00007 0.00000 -0.00003 18 2PX 0.00071 -0.00004 0.00001 0.00000 0.00003 19 2PY -0.00064 -0.00003 -0.00006 0.00001 0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.01508 -0.00607 0.00071 -0.00025 -0.00003 22 3PX -0.00031 0.00090 -0.00061 0.00000 -0.00030 23 3PY -0.00103 0.00304 0.00058 -0.00010 -0.00013 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00855 0.00059 -0.00067 -0.00002 -0.00003 26 4YY -0.00838 -0.00042 -0.00013 0.00004 0.00000 27 4ZZ -0.00838 0.00084 0.00014 -0.00002 -0.00004 28 4XY 0.00000 -0.00031 -0.00015 -0.00001 0.00004 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00004 0.99295 0.00046 -0.00036 -0.00017 32 2S 0.00011 0.04931 -0.00015 0.00003 0.00008 33 2PX 0.00004 0.00031 -0.00018 0.00000 0.00002 34 2PY 0.00045 0.00090 -0.00002 0.00005 0.00001 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00015 -0.01851 -0.00054 -0.00333 -0.00392 37 3PX -0.00047 0.00187 0.00335 0.00006 0.00116 38 3PY -0.00441 0.01069 0.00111 0.00173 0.00154 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00003 -0.00892 0.00001 0.00003 0.00004 41 4YY 0.00008 -0.00828 0.00019 0.00003 -0.00001 42 4ZZ -0.00008 -0.00934 -0.00006 0.00002 0.00003 43 4XY -0.00006 0.00016 0.00004 -0.00002 0.00002 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00001 0.00383 -0.00004 -0.00027 0.04524 47 2S 0.00015 -0.00054 -0.00021 -0.00022 0.00158 48 2PX 0.00002 -0.00031 0.00006 -0.00004 0.00008 49 2PY 0.00001 0.00002 0.00009 0.00003 0.00036 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00073 0.01034 0.00359 0.00290 0.00835 52 3PX -0.00091 0.00456 0.00152 0.00100 0.00164 53 3PY 0.00103 -0.00468 -0.00095 -0.00170 -0.00378 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00010 -0.00038 0.00001 -0.00001 -0.00070 56 4YY -0.00007 -0.00031 0.00002 0.00001 -0.00081 57 4ZZ 0.00002 -0.00030 -0.00007 -0.00008 -0.00066 58 4XY 0.00000 -0.00019 0.00002 0.00001 -0.00010 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 0.00005 0.00001 0.00623 0.99108 62 2S 0.00004 0.00014 0.00007 0.00038 0.04962 63 2PX 0.00004 -0.00008 -0.00001 -0.00005 0.00020 64 2PY 0.00004 -0.00008 -0.00008 0.00005 0.00007 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00078 -0.00666 -0.00120 -0.00385 -0.01873 67 3PX 0.00030 -0.00311 -0.00069 -0.00199 -0.00457 68 3PY -0.00014 -0.00095 -0.00038 -0.00058 -0.00091 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00001 0.00004 0.00001 0.00001 -0.00927 71 4YY 0.00004 0.00005 -0.00003 -0.00003 -0.00913 72 4ZZ 0.00004 0.00001 0.00001 -0.00004 -0.00950 73 4XY -0.00001 0.00004 -0.00003 -0.00003 -0.00003 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 -0.00014 -0.00001 0.03239 0.03585 77 2S 0.00008 -0.00038 -0.00002 0.00096 0.00116 78 2PX -0.00002 0.00000 -0.00006 -0.00031 0.00017 79 2PY 0.00003 -0.00008 0.00001 -0.00013 -0.00028 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00091 0.00538 0.00022 0.00785 0.00789 82 3PX -0.00008 0.00112 0.00009 0.00265 -0.00023 83 3PY -0.00061 0.00333 0.00004 0.00324 0.00421 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00002 0.00002 0.00000 -0.00074 -0.00070 86 4YY 0.00001 -0.00003 0.00000 -0.00052 -0.00063 87 4ZZ 0.00004 -0.00015 -0.00001 -0.00053 -0.00056 88 4XY 0.00001 -0.00002 -0.00001 0.00001 0.00013 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00007 -0.00004 0.98918 -0.00717 92 2S -0.00005 0.00021 -0.00014 0.04949 -0.00029 93 2PX 0.00002 -0.00002 0.00005 -0.00010 0.00007 94 2PY 0.00008 -0.00014 0.00000 0.00018 0.00001 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00178 -0.00724 0.00084 -0.01849 -0.00368 97 3PX -0.00031 0.00216 -0.00012 0.00295 0.00127 98 3PY 0.00084 -0.00305 0.00078 -0.00336 -0.00168 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00001 0.00002 -0.00002 -0.00917 0.00014 101 4YY 0.00004 0.00005 0.00004 -0.00921 0.00009 102 4ZZ 0.00000 0.00004 -0.00007 -0.00948 0.00009 103 4XY 0.00003 -0.00002 0.00002 0.00008 -0.00002 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00002 0.00419 0.00000 0.07774 -0.00258 107 2S 0.00022 -0.00065 0.00009 0.00324 -0.00034 108 2PX -0.00001 0.00028 -0.00002 0.00015 0.00004 109 2PY -0.00008 -0.00009 -0.00013 0.00034 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00284 0.01291 -0.00188 0.00760 0.00296 112 3PX 0.00213 -0.00732 0.00023 -0.00333 -0.00193 113 3PY 0.00069 -0.00048 0.00008 -0.00214 -0.00068 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00007 -0.00025 0.00004 -0.00095 0.00002 116 4YY -0.00008 -0.00044 -0.00011 -0.00117 0.00004 117 4ZZ 0.00005 -0.00033 -0.00001 -0.00097 -0.00006 118 4XY 0.00001 0.00012 -0.00001 -0.00003 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S -0.00009 0.00019 0.00003 0.00001 0.00007 122 2S -0.00069 0.00168 0.00015 0.00076 0.00055 123 10 H 1S 0.00001 -0.00007 0.00002 -0.00046 -0.00005 124 2S 0.00013 -0.00063 0.00022 0.00099 -0.00038 125 11 H 1S -0.00002 0.00011 0.00000 0.00003 0.00002 126 2S -0.00017 0.00091 0.00002 0.00086 0.00086 127 12 H 1S 0.00001 -0.00005 -0.00002 -0.00006 -0.00047 128 2S -0.00001 -0.00050 -0.00015 -0.00034 0.00094 129 13 H 1S 0.00000 0.00017 0.00005 0.00007 0.00001 130 2S -0.00066 0.00170 0.00039 0.00051 0.00082 131 14 H 1S 0.00012 0.00009 -0.00021 0.00001 -0.00001 132 2S 0.00011 0.00020 0.00214 0.00013 -0.00001 133 15 H 1S 0.00006 -0.00008 -0.00004 -0.00003 0.00000 134 2S 0.00007 -0.00012 0.00267 -0.00006 -0.00002 135 16 H 1S 0.00006 -0.00008 -0.00004 -0.00003 0.00000 136 2S 0.00007 -0.00012 0.00267 -0.00006 -0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -10.18413 -10.18002 -10.17898 -1.06039 -0.84360 1 1 C 1S 0.00001 -0.00001 0.00000 -0.06440 0.03083 2 2S -0.00002 -0.00006 -0.00001 0.11948 -0.06099 3 2PX -0.00001 0.00003 0.00001 -0.08692 0.02926 4 2PY -0.00001 0.00001 -0.00001 -0.02886 0.00134 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00017 0.00031 0.00005 0.04498 -0.03687 7 3PX -0.00028 -0.00007 -0.00006 0.00122 -0.00192 8 3PY -0.00005 -0.00029 0.00001 -0.00079 -0.00100 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00004 -0.00006 0.00000 0.01559 -0.00421 11 4YY 0.00001 0.00000 0.00000 -0.00382 0.00153 12 4ZZ 0.00000 -0.00001 0.00000 -0.00732 0.00185 13 4XY 0.00003 0.00002 0.00001 0.00818 -0.00132 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S -0.00001 0.00000 -0.00003 -0.19964 0.03043 17 2S -0.00009 -0.00007 -0.00014 0.43153 -0.07310 18 2PX 0.00004 -0.00001 0.00000 0.06437 -0.04806 19 2PY 0.00001 -0.00002 0.00001 -0.08084 -0.03872 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00063 0.00030 0.00103 0.47169 -0.06198 22 3PX -0.00049 0.00012 -0.00006 0.03036 -0.02620 23 3PY -0.00018 -0.00004 -0.00023 -0.05638 -0.02507 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00003 0.00007 -0.00008 0.00269 -0.00574 26 4YY 0.00005 0.00005 -0.00007 0.00543 0.00461 27 4ZZ -0.00005 -0.00002 -0.00007 -0.01384 -0.00083 28 4XY 0.00001 0.00003 0.00000 0.00453 0.00034 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00469 -0.00431 -0.00005 -0.07750 -0.08438 32 2S -0.00088 -0.00085 -0.00031 0.14508 0.16708 33 2PX -0.00024 0.00037 0.00001 0.03189 -0.03008 34 2PY 0.00027 0.00009 0.00002 0.10426 -0.07933 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00937 0.00948 0.00466 0.04273 0.10252 37 3PX 0.00122 -0.00344 -0.00078 -0.01470 -0.00275 38 3PY -0.00501 -0.00312 -0.00294 -0.06829 -0.03594 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00038 -0.00045 -0.00002 -0.00816 0.00351 41 4YY -0.00036 -0.00024 -0.00006 0.01435 -0.00274 42 4ZZ -0.00018 -0.00018 -0.00011 -0.01271 -0.00954 43 4XY 0.00014 0.00002 -0.00002 0.00893 -0.00356 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00008 0.99171 0.01035 -0.01496 -0.09274 47 2S 0.00007 0.04994 0.00068 0.02925 0.17682 48 2PX -0.00003 0.00026 0.00001 0.01990 0.04007 49 2PY 0.00000 -0.00021 0.00001 0.00960 -0.04749 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00376 -0.02032 -0.00521 -0.01384 0.11073 52 3PX -0.00121 -0.00376 -0.00188 -0.00235 0.00198 53 3PY 0.00229 0.00371 0.00246 0.03632 0.00049 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00011 -0.00923 -0.00005 0.00382 0.00273 56 4YY 0.00003 -0.00920 0.00001 0.00020 0.00319 57 4ZZ 0.00003 -0.00952 -0.00004 -0.00151 -0.01050 58 4XY 0.00001 0.00010 0.00001 0.00317 -0.00024 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00208 -0.04531 -0.03704 -0.00269 -0.09375 62 2S -0.00014 -0.00294 -0.00252 0.00538 0.17958 63 2PX -0.00002 -0.00018 -0.00027 0.00348 0.05886 64 2PY -0.00002 -0.00031 0.00021 0.00329 0.01344 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00425 0.00974 0.01023 0.03124 0.11719 67 3PX 0.00230 0.00412 0.00480 0.00325 0.00789 68 3PY 0.00066 0.00228 -0.00047 0.01098 0.00141 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00004 0.00020 0.00006 0.00013 0.00309 71 4YY -0.00001 -0.00003 -0.00006 0.00042 0.00300 72 4ZZ -0.00011 0.00022 0.00014 -0.00013 -0.01065 73 4XY -0.00001 -0.00003 0.00013 0.00037 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00417 -0.01190 0.99156 -0.00137 -0.09244 77 2S -0.00003 -0.00045 0.04980 0.00373 0.17631 78 2PX -0.00002 0.00003 0.00008 0.00074 0.01974 79 2PY 0.00000 -0.00003 0.00026 0.00246 0.05762 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00496 -0.00450 -0.02025 -0.00351 0.10784 82 3PX -0.00114 -0.00075 -0.00176 -0.00313 0.00163 83 3PY -0.00264 -0.00250 -0.00518 -0.00865 0.00483 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00014 0.00016 -0.00911 0.00005 0.00292 86 4YY 0.00010 0.00021 -0.00924 0.00029 0.00319 87 4ZZ 0.00010 0.00016 -0.00948 0.00010 -0.01051 88 4XY 0.00003 -0.00003 -0.00005 0.00007 0.00010 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.07813 0.00085 -0.03285 -0.00276 -0.09425 92 2S -0.00456 -0.00018 -0.00232 0.00517 0.18021 93 2PX -0.00003 0.00000 0.00035 -0.00063 -0.03913 94 2PY -0.00034 -0.00004 0.00001 0.00480 0.04524 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.01031 0.00373 0.01010 0.03344 0.12047 97 3PX -0.00215 -0.00154 -0.00420 0.00237 -0.00632 98 3PY 0.00429 0.00163 0.00241 0.01253 0.00816 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00045 0.00000 -0.00012 -0.00011 0.00304 101 4YY 0.00034 -0.00002 0.00005 0.00074 0.00308 102 4ZZ 0.00054 -0.00009 0.00010 -0.00020 -0.01080 103 4XY -0.00012 0.00001 -0.00010 0.00008 -0.00001 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.98975 0.00023 0.00179 -0.01513 -0.09172 107 2S 0.04983 0.00007 0.00026 0.02984 0.17545 108 2PX -0.00029 0.00002 0.00001 -0.01000 -0.06015 109 2PY 0.00003 0.00001 0.00002 0.01941 -0.01591 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.02069 -0.00355 -0.00520 -0.02303 0.09727 112 3PX 0.00544 0.00230 0.00303 0.02934 0.00350 113 3PY 0.00051 0.00056 0.00060 0.02533 -0.00173 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00924 0.00007 0.00004 -0.00011 0.00326 116 4YY -0.00911 0.00007 0.00007 0.00406 0.00259 117 4ZZ -0.00948 0.00002 0.00004 -0.00151 -0.01031 118 4XY -0.00004 -0.00003 0.00003 -0.00288 0.00031 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S -0.00046 -0.00006 -0.00009 0.00487 0.03367 122 2S 0.00077 -0.00058 -0.00064 -0.00992 -0.00021 123 10 H 1S 0.00009 0.00006 0.00006 0.00012 0.03599 124 2S 0.00077 0.00055 0.00083 -0.00067 0.00492 125 11 H 1S -0.00008 -0.00006 -0.00049 -0.00030 0.03448 126 2S -0.00058 -0.00052 0.00076 -0.00350 0.00345 127 12 H 1S 0.00005 0.00008 0.00006 0.00002 0.03547 128 2S 0.00055 0.00082 0.00083 -0.00152 0.00403 129 13 H 1S -0.00009 -0.00046 -0.00010 0.00452 0.03385 130 2S -0.00051 0.00084 -0.00061 -0.00794 0.00008 131 14 H 1S 0.00000 0.00001 0.00000 0.02073 -0.01694 132 2S -0.00001 0.00010 -0.00002 0.00333 -0.00261 133 15 H 1S -0.00004 -0.00003 0.00000 0.02120 -0.01275 134 2S 0.00010 -0.00003 0.00003 0.00168 -0.00040 135 16 H 1S -0.00004 -0.00003 0.00000 0.02120 -0.01275 136 2S 0.00010 -0.00003 0.00003 0.00168 -0.00040 11 12 13 14 15 O O O O O Eigenvalues -- -0.75151 -0.73981 -0.69125 -0.60415 -0.58555 1 1 C 1S -0.10431 -0.03208 -0.13209 0.02505 -0.05178 2 2S 0.20762 0.06541 0.26449 -0.05444 0.10442 3 2PX -0.02998 -0.01773 0.05441 -0.01618 0.14836 4 2PY 0.00691 0.01338 0.01794 -0.05281 0.00238 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.17006 0.04946 0.25050 -0.05064 0.12088 7 3PX 0.00799 0.00145 0.02766 -0.00695 0.05148 8 3PY 0.00060 0.00911 0.00010 -0.03171 -0.00080 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00330 0.00219 -0.00829 0.00219 -0.01612 11 4YY -0.00180 -0.00143 0.00203 -0.00062 0.00540 12 4ZZ -0.00229 -0.00101 0.00254 -0.00086 0.00833 13 4XY -0.00098 -0.00068 -0.00548 0.00385 -0.00447 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S -0.00125 -0.01438 0.06099 0.00567 0.04846 17 2S 0.00607 0.03357 -0.13909 -0.01153 -0.11290 18 2PX 0.14688 0.02941 0.11476 0.04969 -0.06796 19 2PY 0.13071 0.06141 0.08634 -0.06848 -0.13637 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00835 0.03778 -0.19079 -0.02050 -0.16517 22 3PX 0.07016 0.01603 0.05583 0.02794 -0.02757 23 3PY 0.06231 0.03039 0.03955 -0.03674 -0.06709 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.01271 0.00504 0.01272 -0.00349 -0.00028 26 4YY -0.01018 -0.00585 -0.00268 0.00474 0.01009 27 4ZZ 0.00120 0.00042 0.00103 -0.00089 -0.00069 28 4XY -0.00178 0.00281 -0.00042 -0.00944 -0.00016 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.09742 0.05606 -0.02762 -0.01686 -0.08826 32 2S -0.20042 -0.11551 0.05736 0.03627 0.19451 33 2PX 0.07362 -0.10167 -0.01927 0.22412 -0.03272 34 2PY -0.04641 0.04820 -0.15805 -0.04422 0.00480 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.13787 -0.07985 0.04611 0.02433 0.12636 37 3PX -0.00047 -0.01438 -0.01273 0.03216 0.00175 38 3PY 0.02079 0.01527 -0.00604 -0.00527 0.02267 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00060 0.00423 0.01190 -0.00478 -0.00390 41 4YY 0.00019 -0.00318 -0.01455 0.00409 -0.00585 42 4ZZ 0.01115 0.00581 -0.00020 -0.00182 -0.00734 43 4XY -0.00083 0.00931 -0.00398 -0.00339 -0.00040 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.08635 -0.07471 -0.07109 0.09084 0.02454 47 2S -0.17038 0.14644 0.14005 -0.18532 -0.05097 48 2PX -0.05571 -0.05905 0.00948 -0.02987 0.16225 49 2PY -0.03535 -0.07109 -0.02762 -0.10138 0.08940 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.12835 0.11126 0.11634 -0.15726 -0.02758 52 3PX -0.00267 -0.01030 -0.00859 0.00169 0.04717 53 3PY -0.02242 -0.00578 -0.01687 -0.05840 0.00778 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00598 -0.00651 0.00130 -0.00115 0.00837 56 4YY 0.00254 0.00887 -0.00131 0.00390 -0.00771 57 4ZZ 0.00839 -0.00731 -0.00679 0.00765 0.00163 58 4XY -0.00118 0.00152 -0.00306 0.00495 -0.00057 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00890 -0.12922 -0.00962 -0.08090 0.06289 62 2S 0.01614 0.25478 0.01921 0.16696 -0.12934 63 2PX 0.02002 0.02006 -0.01567 -0.02780 0.08655 64 2PY -0.08162 0.01397 0.10139 -0.12472 -0.12325 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.01085 0.19051 -0.00015 0.12709 -0.11244 67 3PX 0.00569 -0.00848 -0.00612 -0.03101 0.04203 68 3PY -0.01397 0.00093 0.00988 -0.04381 -0.03449 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00299 0.00108 -0.00236 0.00393 0.00016 71 4YY -0.00288 0.00267 0.00162 -0.00651 0.00232 72 4ZZ -0.00122 -0.01283 -0.00103 -0.00660 0.00520 73 4XY -0.00737 0.00035 0.00771 -0.00362 -0.00656 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.09021 -0.05875 0.08753 -0.02189 -0.08699 77 2S 0.17639 0.11536 -0.17515 0.04520 0.17971 78 2PX 0.04764 -0.08710 -0.03401 -0.18033 0.01051 79 2PY 0.00891 0.04168 0.01881 0.04523 -0.06027 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.12938 0.08534 -0.13389 0.03323 0.13728 82 3PX 0.00679 -0.01611 0.00332 -0.04416 -0.00635 83 3PY -0.00687 0.00178 0.01825 0.00171 -0.04604 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00412 -0.00355 -0.00205 -0.00566 -0.00566 86 4YY -0.00105 0.00549 0.00097 0.00516 0.00180 87 4ZZ -0.00911 -0.00582 0.00788 -0.00174 -0.00689 88 4XY 0.00296 -0.00755 -0.00242 -0.00669 0.00478 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.09779 0.06665 0.05128 0.09629 0.03912 92 2S 0.19147 -0.13202 -0.10379 -0.19881 -0.08097 93 2PX -0.03874 -0.06546 0.06430 -0.00583 -0.15618 94 2PY -0.00586 -0.07109 0.06650 0.07422 -0.08183 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.14274 -0.10072 -0.08028 -0.14363 -0.06582 97 3PX 0.00321 -0.01597 0.01154 -0.01896 -0.04964 98 3PY -0.00321 -0.00776 0.02297 0.04942 -0.01313 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00460 0.00637 -0.00633 0.00044 0.00673 101 4YY -0.00126 -0.00855 0.00600 0.00315 -0.00543 102 4ZZ -0.01005 0.00653 0.00446 0.00792 0.00322 103 4XY 0.00036 -0.00158 0.00092 0.00559 0.00149 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S -0.02192 0.12845 -0.05568 -0.06665 0.05050 107 2S 0.04120 -0.25282 0.10941 0.13600 -0.10450 108 2PX 0.01724 0.02081 -0.01357 0.02239 -0.08413 109 2PY -0.08456 0.00571 0.05395 0.15269 0.14196 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.04844 -0.18705 0.09546 0.11632 -0.08219 112 3PX -0.00854 -0.01530 -0.00277 0.03438 -0.04523 113 3PY -0.00178 -0.00533 0.02397 0.06278 0.03578 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00177 -0.00138 0.00430 0.00331 0.00140 116 4YY 0.00233 -0.00277 -0.00529 -0.00544 -0.00048 117 4ZZ -0.00246 0.01251 -0.00542 -0.00565 0.00385 118 4XY 0.00814 -0.00002 -0.00384 -0.00449 -0.00755 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.01714 -0.07732 0.04265 0.07584 -0.06445 122 2S 0.01158 -0.01071 0.01909 0.01894 -0.01871 123 10 H 1S 0.05546 -0.04058 -0.03864 -0.10283 -0.05199 124 2S 0.01059 -0.00754 -0.00892 -0.03393 -0.02126 125 11 H 1S 0.04982 0.03419 -0.06385 0.02354 0.09578 126 2S 0.00860 0.00648 -0.01367 0.00741 0.03339 127 12 H 1S 0.00432 0.07669 0.00502 0.08706 -0.07884 128 2S 0.00251 0.01461 0.00081 0.02925 -0.03045 129 13 H 1S -0.05218 0.04330 0.03905 -0.09688 -0.03697 130 2S -0.00424 0.00903 0.00856 -0.03017 -0.01704 131 14 H 1S 0.06922 0.02537 0.10090 -0.04366 0.04786 132 2S 0.01666 0.00408 0.03057 -0.01242 0.01906 133 15 H 1S 0.06109 0.01502 0.10136 -0.01378 0.07443 134 2S 0.01033 0.00176 0.02601 -0.00429 0.03074 135 16 H 1S 0.06109 0.01502 0.10136 -0.01378 0.07443 136 2S 0.01033 0.00176 0.02601 -0.00429 0.03074 16 17 18 19 20 O O O O O Eigenvalues -- -0.53164 -0.48103 -0.47292 -0.46590 -0.44241 1 1 C 1S 0.02285 -0.01598 -0.00240 0.00000 0.00421 2 2S -0.04224 0.03236 0.00849 0.00000 -0.01050 3 2PX -0.20063 0.17201 0.03551 0.00000 0.05271 4 2PY 0.06149 0.01052 0.24061 0.00000 -0.15152 5 2PZ 0.00000 0.00000 0.00000 0.37453 0.00000 6 3S -0.06306 0.04072 0.00326 0.00000 -0.00905 7 3PX -0.07319 0.06770 0.00461 0.00000 0.02096 8 3PY 0.03850 0.01563 0.11717 0.00000 -0.07219 9 3PZ 0.00000 0.00000 0.00000 0.16428 0.00000 10 4XX 0.01753 -0.01370 -0.00740 0.00000 0.00135 11 4YY -0.00464 0.00470 0.01052 0.00000 -0.00727 12 4ZZ -0.01162 0.00914 -0.00267 0.00000 0.00594 13 4XY 0.00314 -0.00364 -0.00830 0.00000 -0.00177 14 4XZ 0.00000 0.00000 0.00000 0.00486 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01535 0.00000 16 2 O 1S -0.02394 -0.00462 -0.02270 0.00000 -0.01160 17 2S 0.05269 0.00252 0.04825 0.00000 0.02556 18 2PX 0.14341 -0.16874 -0.21745 0.00000 -0.02642 19 2PY 0.23756 -0.17040 0.15310 0.00000 -0.02932 20 2PZ 0.00000 0.00000 0.00000 0.32204 0.00000 21 3S 0.09418 0.05743 0.07953 0.00000 0.05582 22 3PX 0.06281 -0.08354 -0.13216 0.00000 -0.01696 23 3PY 0.10774 -0.09642 0.09772 0.00000 -0.01353 24 3PZ 0.00000 0.00000 0.00000 0.19472 0.00000 25 4XX 0.00353 -0.00935 -0.00441 0.00000 0.00092 26 4YY -0.00846 0.00386 -0.00248 0.00000 -0.00632 27 4ZZ -0.00052 -0.00240 0.00249 0.00000 -0.00002 28 4XY 0.00448 0.00140 0.02052 0.00000 -0.00259 29 4XZ 0.00000 0.00000 0.00000 0.01563 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01138 0.00000 31 3 C 1S -0.00807 -0.00760 0.00387 0.00000 0.06536 32 2S 0.01386 0.01434 -0.00667 0.00000 -0.14500 33 2PX -0.04221 -0.02120 -0.18136 0.00000 -0.05199 34 2PY -0.22530 0.13272 0.01459 0.00000 0.12336 35 2PZ 0.00000 0.00000 0.00000 0.13730 0.00000 36 3S 0.01437 0.01797 -0.01164 0.00000 -0.19847 37 3PX -0.00743 -0.00637 -0.01672 0.00000 -0.00798 38 3PY -0.06641 -0.02002 0.02000 0.00000 0.02804 39 3PZ 0.00000 0.00000 0.00000 0.06910 0.00000 40 4XX 0.00177 -0.01757 -0.00221 0.00000 0.00607 41 4YY -0.00875 0.01727 0.00019 0.00000 0.00598 42 4ZZ 0.00187 -0.00383 0.00138 0.00000 0.00323 43 4XY -0.00046 0.00682 -0.01246 0.00000 0.00352 44 4XZ 0.00000 0.00000 0.00000 0.00392 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.01011 0.00000 46 4 C 1S 0.00350 0.05455 0.01417 0.00000 -0.03096 47 2S -0.00865 -0.11111 -0.03269 0.00000 0.06264 48 2PX 0.12318 0.07806 0.12337 0.00000 -0.07121 49 2PY -0.08845 -0.13813 0.13926 0.00000 0.02859 50 2PZ 0.00000 0.00000 0.00000 0.04564 0.00000 51 3S -0.02080 -0.15557 -0.00232 0.00000 0.08133 52 3PX 0.04225 0.03929 0.06895 0.00000 0.00627 53 3PY -0.02592 -0.01531 0.04939 0.00000 0.03028 54 3PZ 0.00000 0.00000 0.00000 0.02041 0.00000 55 4XX 0.00105 -0.00186 0.00488 0.00000 -0.01023 56 4YY -0.00370 0.00278 -0.00276 0.00000 0.00828 57 4ZZ -0.00018 0.00385 0.00029 0.00000 -0.00270 58 4XY -0.00341 0.01106 0.00059 0.00000 -0.00862 59 4XZ 0.00000 0.00000 0.00000 0.00370 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00070 0.00000 61 5 C 1S 0.02352 -0.05305 0.00231 0.00000 0.02001 62 2S -0.05062 0.11051 -0.00460 0.00000 -0.03861 63 2PX 0.15057 0.04383 -0.00923 0.00000 0.26551 64 2PY 0.01519 -0.02207 -0.19968 0.00000 0.00166 65 2PZ 0.00000 0.00000 0.00000 0.01879 0.00000 66 3S -0.04658 0.14033 -0.00883 0.00000 -0.04797 67 3PX 0.06053 0.00935 -0.01556 0.00000 0.07604 68 3PY 0.00995 0.01307 -0.05073 0.00000 0.02280 69 3PZ 0.00000 0.00000 0.00000 0.00696 0.00000 70 4XX -0.00084 0.00660 0.00162 0.00000 -0.00996 71 4YY -0.00085 -0.01191 -0.00034 0.00000 0.00681 72 4ZZ 0.00117 -0.00421 0.00027 0.00000 0.00195 73 4XY 0.00030 0.00217 -0.00291 0.00000 -0.00967 74 4XZ 0.00000 0.00000 0.00000 0.00102 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00107 0.00000 76 6 C 1S -0.00533 0.04834 -0.01398 0.00000 -0.04192 77 2S 0.01137 -0.09870 0.02824 0.00000 0.08801 78 2PX 0.04125 0.02333 -0.19800 0.00000 -0.00011 79 2PY 0.10047 0.25227 -0.00757 0.00000 0.15275 80 2PZ 0.00000 0.00000 0.00000 0.01256 0.00000 81 3S -0.01484 -0.11017 0.03908 0.00000 0.13836 82 3PX 0.00598 0.00589 -0.07462 0.00000 0.00844 83 3PY 0.02606 0.08480 0.00401 0.00000 0.05160 84 3PZ 0.00000 0.00000 0.00000 0.00748 0.00000 85 4XX -0.00421 0.00665 -0.00382 0.00000 -0.00868 86 4YY 0.00087 -0.00685 0.00397 0.00000 0.00218 87 4ZZ -0.00080 0.00372 -0.00113 0.00000 -0.00301 88 4XY 0.00267 -0.00714 -0.00019 0.00000 0.00176 89 4XZ 0.00000 0.00000 0.00000 0.00044 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00095 0.00000 91 7 C 1S 0.02026 -0.04319 0.02711 0.00000 0.02528 92 2S -0.04348 0.08994 -0.05600 0.00000 -0.05106 93 2PX -0.12364 0.02180 0.11405 0.00000 -0.11503 94 2PY 0.10159 0.10264 0.14855 0.00000 0.15131 95 2PZ 0.00000 0.00000 0.00000 0.02136 0.00000 96 3S -0.04324 0.11315 -0.07897 0.00000 -0.06772 97 3PX -0.05559 0.01271 0.01939 0.00000 -0.00804 98 3PY 0.03757 0.04139 0.03296 0.00000 0.06875 99 3PZ 0.00000 0.00000 0.00000 0.00534 0.00000 100 4XX -0.00159 -0.00326 -0.00200 0.00000 0.00635 101 4YY -0.00017 -0.00197 0.00372 0.00000 -0.00786 102 4ZZ 0.00101 -0.00352 0.00207 0.00000 0.00205 103 4XY -0.00045 -0.00857 0.00649 0.00000 0.01107 104 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00147 0.00000 106 8 C 1S 0.00271 0.03419 -0.04093 0.00000 -0.01992 107 2S -0.00545 -0.06735 0.08685 0.00000 0.03838 108 2PX -0.18628 -0.10122 0.07803 0.00000 0.20153 109 2PY 0.01983 -0.15321 -0.13351 0.00000 -0.09632 110 2PZ 0.00000 0.00000 0.00000 0.05289 0.00000 111 3S -0.01933 -0.12980 0.09354 0.00000 0.03491 112 3PX -0.05070 -0.02219 0.02375 0.00000 0.04674 113 3PY -0.00610 -0.03880 -0.07846 0.00000 -0.00245 114 3PZ 0.00000 0.00000 0.00000 0.03175 0.00000 115 4XX 0.00084 -0.00832 0.00454 0.00000 0.00877 116 4YY -0.00398 0.00794 -0.00629 0.00000 -0.00773 117 4ZZ -0.00018 0.00287 -0.00239 0.00000 -0.00196 118 4XY -0.00301 0.00332 0.00321 0.00000 0.01456 119 4XZ 0.00000 0.00000 0.00000 -0.00213 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00348 0.00000 121 9 H 1S -0.09837 -0.10404 0.06653 0.00000 0.14038 122 2S -0.07010 -0.06689 0.04404 0.00000 0.12773 123 10 H 1S -0.09620 0.01078 -0.04689 0.00000 -0.14106 124 2S -0.05193 -0.00087 -0.02900 0.00000 -0.11130 125 11 H 1S -0.04788 -0.18270 0.05293 0.00000 -0.03905 126 2S -0.03146 -0.12394 0.03762 0.00000 -0.04263 127 12 H 1S -0.09536 0.03324 0.02374 0.00000 -0.17703 128 2S -0.05144 0.01276 0.01526 0.00000 -0.14178 129 13 H 1S -0.07481 -0.13908 0.00170 0.00000 0.07504 130 2S -0.04148 -0.09060 0.01503 0.00000 0.05542 131 14 H 1S 0.00407 0.02676 0.13947 0.00000 -0.09414 132 2S -0.00050 0.01010 0.09115 0.00000 -0.06695 133 15 H 1S -0.08099 0.05534 -0.03136 0.17260 0.04484 134 2S -0.04447 0.03434 -0.01448 0.12844 0.03656 135 16 H 1S -0.08099 0.05534 -0.03136 -0.17260 0.04484 136 2S -0.04447 0.03434 -0.01448 -0.12844 0.03656 21 22 23 24 25 O O O O O Eigenvalues -- -0.41857 -0.40877 -0.37241 -0.36240 -0.35278 1 1 C 1S -0.00045 0.01147 0.00000 -0.00488 0.00672 2 2S 0.00439 -0.02917 0.00000 0.01338 -0.01610 3 2PX -0.05581 0.04567 0.00000 -0.13020 0.03011 4 2PY -0.13301 0.27410 0.00000 0.10591 -0.11325 5 2PZ 0.00000 0.00000 -0.21976 0.00000 0.00000 6 3S 0.00362 -0.03672 0.00000 0.01731 -0.01854 7 3PX -0.02169 0.01022 0.00000 -0.05373 -0.00152 8 3PY -0.05434 0.10472 0.00000 0.04184 -0.05784 9 3PZ 0.00000 0.00000 -0.09506 0.00000 0.00000 10 4XX 0.00817 -0.01198 0.00000 0.00075 0.00514 11 4YY -0.00903 0.01747 0.00000 0.00923 -0.01162 12 4ZZ 0.00091 -0.00590 0.00000 -0.00942 0.00475 13 4XY 0.00055 -0.00202 0.00000 0.00904 -0.01082 14 4XZ 0.00000 0.00000 -0.01771 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00515 0.00000 0.00000 16 2 O 1S 0.00495 -0.01260 0.00000 0.03647 -0.01727 17 2S -0.00798 0.02641 0.00000 -0.07721 0.03936 18 2PX 0.10391 -0.17847 0.00000 0.17924 -0.10483 19 2PY 0.04454 -0.00721 0.00000 -0.08665 0.24433 20 2PZ 0.00000 0.00000 0.18087 0.00000 0.00000 21 3S -0.02520 0.05112 0.00000 -0.17108 0.03751 22 3PX 0.04708 -0.09608 0.00000 0.10223 -0.07170 23 3PY 0.02055 0.00519 0.00000 -0.06565 0.17191 24 3PZ 0.00000 0.00000 0.12345 0.00000 0.00000 25 4XX 0.00746 -0.01191 0.00000 0.00654 0.00318 26 4YY -0.00398 0.00743 0.00000 0.00946 -0.00936 27 4ZZ 0.00095 0.00054 0.00000 -0.00108 0.00392 28 4XY 0.00051 0.00693 0.00000 -0.00484 0.01007 29 4XZ 0.00000 0.00000 -0.00231 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.01308 0.00000 0.00000 31 3 C 1S -0.01542 0.00284 0.00000 -0.02130 -0.00410 32 2S 0.03538 -0.00644 0.00000 0.05162 0.01445 33 2PX -0.19701 0.11589 0.00000 0.06471 -0.16246 34 2PY -0.03436 0.04613 0.00000 0.02874 -0.10059 35 2PZ 0.00000 0.00000 0.27384 0.00000 0.00000 36 3S 0.04337 -0.00034 0.00000 0.03210 -0.02926 37 3PX 0.01414 0.02015 0.00000 0.06096 -0.07058 38 3PY -0.03749 0.01518 0.00000 0.00733 0.05675 39 3PZ 0.00000 0.00000 0.14825 0.00000 0.00000 40 4XX 0.00838 -0.00235 0.00000 0.00773 0.00873 41 4YY -0.01256 0.00355 0.00000 -0.01345 -0.01363 42 4ZZ 0.00031 -0.00081 0.00000 -0.00077 0.00321 43 4XY 0.01207 -0.00058 0.00000 -0.00186 -0.00909 44 4XZ 0.00000 0.00000 -0.00152 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00094 0.00000 0.00000 46 4 C 1S -0.01573 0.00024 0.00000 0.00472 0.01540 47 2S 0.03507 0.00483 0.00000 -0.01797 -0.03123 48 2PX 0.25865 -0.06424 0.00000 -0.02907 0.16557 49 2PY -0.14071 -0.22646 0.00000 0.24133 0.09302 50 2PZ 0.00000 0.00000 0.19392 0.00000 0.00000 51 3S 0.09623 -0.03474 0.00000 0.03472 -0.06514 52 3PX 0.10636 -0.02281 0.00000 0.01435 0.06966 53 3PY -0.02957 -0.05675 0.00000 0.07516 0.02934 54 3PZ 0.00000 0.00000 0.11130 0.00000 0.00000 55 4XX -0.00131 -0.00835 0.00000 0.00249 0.00826 56 4YY -0.00505 0.00456 0.00000 0.00525 -0.00834 57 4ZZ -0.00072 0.00079 0.00000 -0.00057 0.00098 58 4XY 0.00875 0.00527 0.00000 -0.01177 0.00495 59 4XZ 0.00000 0.00000 0.00833 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.00389 0.00000 0.00000 61 5 C 1S -0.01756 -0.01595 0.00000 -0.00885 -0.00229 62 2S 0.03964 0.03471 0.00000 0.02157 -0.00455 63 2PX 0.15702 0.12268 0.00000 0.09755 -0.19407 64 2PY -0.01803 0.20055 0.00000 -0.26564 -0.08646 65 2PZ 0.00000 0.00000 0.15775 0.00000 0.00000 66 3S 0.06692 0.07178 0.00000 0.02801 0.03880 67 3PX 0.05055 0.04657 0.00000 0.02809 -0.03560 68 3PY -0.03622 0.06854 0.00000 -0.09350 -0.01800 69 3PZ 0.00000 0.00000 0.08674 0.00000 0.00000 70 4XX -0.00687 -0.00685 0.00000 0.00303 0.02064 71 4YY 0.00203 0.00268 0.00000 -0.00533 -0.01385 72 4ZZ -0.00074 -0.00088 0.00000 0.00007 -0.00163 73 4XY 0.00618 0.00183 0.00000 -0.01290 0.00406 74 4XZ 0.00000 0.00000 0.00682 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00291 0.00000 0.00000 76 6 C 1S 0.01293 -0.00719 0.00000 -0.00826 0.00115 77 2S -0.02749 0.01565 0.00000 0.02622 0.00399 78 2PX -0.17477 0.12494 0.00000 -0.05780 0.22954 79 2PY -0.01548 0.00859 0.00000 0.29472 0.09942 80 2PZ 0.00000 0.00000 0.14257 0.00000 0.00000 81 3S -0.04885 0.02590 0.00000 0.00783 -0.02495 82 3PX -0.02731 0.06970 0.00000 -0.03001 0.07449 83 3PY -0.01867 -0.00710 0.00000 0.07134 0.00995 84 3PZ 0.00000 0.00000 0.08089 0.00000 0.00000 85 4XX -0.00490 -0.00274 0.00000 0.00629 0.01211 86 4YY 0.00745 0.00117 0.00000 -0.01452 -0.01771 87 4ZZ 0.00080 -0.00038 0.00000 0.00086 0.00099 88 4XY -0.01007 -0.00369 0.00000 -0.01601 -0.00320 89 4XZ 0.00000 0.00000 0.00213 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00662 0.00000 0.00000 91 7 C 1S 0.01266 0.01635 0.00000 -0.00889 -0.00600 92 2S -0.03274 -0.03438 0.00000 0.01260 0.01458 93 2PX 0.24240 -0.08634 0.00000 0.02513 -0.22667 94 2PY -0.16753 -0.18883 0.00000 -0.15769 -0.14075 95 2PZ 0.00000 0.00000 0.15458 0.00000 0.00000 96 3S -0.04456 -0.06691 0.00000 0.07339 0.00046 97 3PX 0.07495 -0.01306 0.00000 0.00240 -0.07580 98 3PY -0.03731 -0.05640 0.00000 -0.01320 -0.06925 99 3PZ 0.00000 0.00000 0.08663 0.00000 0.00000 100 4XX 0.00411 0.00811 0.00000 0.00880 0.00753 101 4YY 0.00321 -0.00550 0.00000 -0.00461 -0.01046 102 4ZZ -0.00022 0.00120 0.00000 -0.00135 -0.00006 103 4XY -0.01031 -0.00116 0.00000 -0.01540 0.00113 104 4XZ 0.00000 0.00000 -0.00377 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00618 0.00000 0.00000 106 8 C 1S 0.02844 -0.00424 0.00000 0.02042 0.00588 107 2S -0.05968 0.00328 0.00000 -0.04216 -0.02298 108 2PX 0.15415 0.17168 0.00000 0.05255 0.13384 109 2PY -0.00005 0.19253 0.00000 0.13398 0.14311 110 2PZ 0.00000 0.00000 0.18696 0.00000 0.00000 111 3S -0.13468 0.03042 0.00000 -0.10218 0.05593 112 3PX 0.06371 0.05233 0.00000 0.04552 -0.02808 113 3PY -0.04021 0.06515 0.00000 0.06480 0.05444 114 3PZ 0.00000 0.00000 0.10403 0.00000 0.00000 115 4XX 0.00718 0.00933 0.00000 0.00102 0.01710 116 4YY -0.00217 -0.00417 0.00000 0.00258 -0.01013 117 4ZZ 0.00195 -0.00119 0.00000 0.00121 -0.00072 118 4XY -0.00594 -0.00071 0.00000 -0.00490 0.00408 119 4XZ 0.00000 0.00000 -0.00933 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00150 0.00000 0.00000 121 9 H 1S 0.06993 0.12736 0.00000 0.01908 0.12454 122 2S 0.07988 0.10040 0.00000 0.00594 0.16662 123 10 H 1S 0.16645 0.03394 0.00000 0.11127 -0.02755 124 2S 0.15633 0.03535 0.00000 0.11840 -0.03548 125 11 H 1S 0.02856 -0.02195 0.00000 -0.17960 -0.12713 126 2S 0.02837 -0.02238 0.00000 -0.19377 -0.13774 127 12 H 1S -0.07432 -0.08355 0.00000 -0.01962 0.15900 128 2S -0.07379 -0.07932 0.00000 -0.02509 0.17204 129 13 H 1S -0.15475 -0.08024 0.00000 0.13551 -0.04437 130 2S -0.14228 -0.06638 0.00000 0.12598 -0.02308 131 14 H 1S -0.08546 0.16606 0.00000 0.08059 -0.09331 132 2S -0.07264 0.15153 0.00000 0.07193 -0.07848 133 15 H 1S 0.01486 -0.05352 -0.12430 -0.06201 0.03922 134 2S 0.01180 -0.03385 -0.10765 -0.06294 0.04969 135 16 H 1S 0.01486 -0.05352 0.12430 -0.06201 0.03922 136 2S 0.01180 -0.03385 0.10765 -0.06294 0.04969 26 27 28 29 30 O O O O V Eigenvalues -- -0.32222 -0.31490 -0.24605 -0.21515 0.00402 1 1 C 1S -0.01375 0.00000 0.00000 0.00000 0.00000 2 2S 0.03652 0.00000 0.00000 0.00000 0.00000 3 2PX -0.16869 0.00000 0.00000 0.00000 0.00000 4 2PY 0.09333 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.16171 -0.01944 -0.03528 0.04230 6 3S 0.04558 0.00000 0.00000 0.00000 0.00000 7 3PX -0.06363 0.00000 0.00000 0.00000 0.00000 8 3PY 0.03739 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.04699 -0.02143 0.04060 0.07441 10 4XX -0.00032 0.00000 0.00000 0.00000 0.00000 11 4YY 0.01146 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.01062 0.00000 0.00000 0.00000 0.00000 13 4XY 0.01530 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.02446 -0.00073 -0.01814 0.00240 15 4YZ 0.00000 0.00275 -0.00044 0.00093 0.00228 16 2 O 1S 0.04338 0.00000 0.00000 0.00000 0.00000 17 2S -0.08952 0.00000 0.00000 0.00000 0.00000 18 2PX 0.27554 0.00000 0.00000 0.00000 0.00000 19 2PY -0.25842 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.39302 -0.01156 0.33977 -0.00336 21 3S -0.17731 0.00000 0.00000 0.00000 0.00000 22 3PX 0.17084 0.00000 0.00000 0.00000 0.00000 23 3PY -0.20006 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.28631 -0.00836 0.26578 -0.00186 25 4XX 0.01065 0.00000 0.00000 0.00000 0.00000 26 4YY 0.01173 0.00000 0.00000 0.00000 0.00000 27 4ZZ -0.00255 0.00000 0.00000 0.00000 0.00000 28 4XY -0.00530 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00530 0.00108 0.00985 -0.00423 30 4YZ 0.00000 -0.01500 -0.00107 -0.00104 0.00297 31 3 C 1S -0.01345 0.00000 0.00000 0.00000 0.00000 32 2S 0.03025 0.00000 0.00000 0.00000 0.00000 33 2PX -0.19061 0.00000 0.00000 0.00000 0.00000 34 2PY 0.17765 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.11026 0.03059 -0.26267 -0.03751 36 3S 0.06680 0.00000 0.00000 0.00000 0.00000 37 3PX -0.02481 0.00000 0.00000 0.00000 0.00000 38 3PY -0.04881 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.07631 0.01881 -0.15496 -0.04763 40 4XX 0.00633 0.00000 0.00000 0.00000 0.00000 41 4YY -0.00754 0.00000 0.00000 0.00000 0.00000 42 4ZZ -0.00280 0.00000 0.00000 0.00000 0.00000 43 4XY 0.02046 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00395 0.01897 0.00679 -0.03067 45 4YZ 0.00000 0.02011 -0.00721 0.02173 0.00804 46 4 C 1S -0.01378 0.00000 0.00000 0.00000 0.00000 47 2S 0.03495 0.00000 0.00000 0.00000 0.00000 48 2PX 0.16859 0.00000 0.00000 0.00000 0.00000 49 2PY -0.01772 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 -0.06188 -0.28108 -0.22893 0.33206 51 3S 0.05089 0.00000 0.00000 0.00000 0.00000 52 3PX 0.03287 0.00000 0.00000 0.00000 0.00000 53 3PY 0.03881 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 -0.03752 -0.20136 -0.17915 0.44223 55 4XX 0.00229 0.00000 0.00000 0.00000 0.00000 56 4YY -0.00768 0.00000 0.00000 0.00000 0.00000 57 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 58 4XY 0.01473 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00410 0.00463 -0.01119 0.00360 60 4YZ 0.00000 0.00954 0.01020 -0.00363 0.01566 61 5 C 1S 0.00776 0.00000 0.00000 0.00000 0.00000 62 2S -0.01949 0.00000 0.00000 0.00000 0.00000 63 2PX -0.13156 0.00000 0.00000 0.00000 0.00000 64 2PY 0.05534 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.18995 -0.30855 0.08188 -0.29433 66 3S 0.00083 0.00000 0.00000 0.00000 0.00000 67 3PX -0.02688 0.00000 0.00000 0.00000 0.00000 68 3PY 0.02321 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 -0.12404 -0.21881 0.05748 -0.38791 70 4XX 0.01045 0.00000 0.00000 0.00000 0.00000 71 4YY -0.00542 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00017 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00806 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00731 -0.00278 0.00400 0.00493 75 4YZ 0.00000 0.00368 -0.00899 -0.01737 0.01945 76 6 C 1S -0.00205 0.00000 0.00000 0.00000 0.00000 77 2S 0.00466 0.00000 0.00000 0.00000 0.00000 78 2PX 0.14346 0.00000 0.00000 0.00000 0.00000 79 2PY -0.06249 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 -0.24181 -0.03203 0.30229 -0.05056 81 3S -0.00410 0.00000 0.00000 0.00000 0.00000 82 3PX 0.05421 0.00000 0.00000 0.00000 0.00000 83 3PY -0.03069 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00000 -0.14940 -0.02312 0.23102 -0.06809 85 4XX 0.00262 0.00000 0.00000 0.00000 0.00000 86 4YY -0.00221 0.00000 0.00000 0.00000 0.00000 87 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00809 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00313 0.01705 0.00303 0.02845 90 4YZ 0.00000 -0.00728 -0.00627 0.00204 -0.00796 91 7 C 1S -0.00980 0.00000 0.00000 0.00000 0.00000 92 2S 0.02545 0.00000 0.00000 0.00000 0.00000 93 2PX -0.12782 0.00000 0.00000 0.00000 0.00000 94 2PY 0.10528 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.20897 0.27117 0.14945 0.33819 96 3S 0.05123 0.00000 0.00000 0.00000 0.00000 97 3PX -0.04025 0.00000 0.00000 0.00000 0.00000 98 3PY 0.04600 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 -0.13255 0.19155 0.11430 0.44984 100 4XX 0.00110 0.00000 0.00000 0.00000 0.00000 101 4YY -0.00701 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00022 0.00000 0.00000 0.00000 0.00000 103 4XY 0.01572 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00777 0.00590 -0.01298 -0.00141 105 4YZ 0.00000 -0.00195 0.01015 -0.01000 -0.01451 106 8 C 1S 0.01308 0.00000 0.00000 0.00000 0.00000 107 2S -0.02656 0.00000 0.00000 0.00000 0.00000 108 2PX 0.17461 0.00000 0.00000 0.00000 0.00000 109 2PY -0.16233 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 -0.08874 0.31069 -0.18905 -0.28226 111 3S -0.12435 0.00000 0.00000 0.00000 0.00000 112 3PX 0.11774 0.00000 0.00000 0.00000 0.00000 113 3PY -0.06887 0.00000 0.00000 0.00000 0.00000 114 3PZ 0.00000 -0.06521 0.22831 -0.16438 -0.38579 115 4XX 0.00900 0.00000 0.00000 0.00000 0.00000 116 4YY -0.00365 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00067 0.00000 0.00000 0.00000 0.00000 118 4XY 0.01069 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00184 -0.00299 0.00547 -0.00540 120 4YZ 0.00000 0.00947 -0.00755 -0.01316 -0.02037 121 9 H 1S 0.08901 0.00000 0.00000 0.00000 0.00000 122 2S 0.07570 0.00000 0.00000 0.00000 0.00000 123 10 H 1S -0.12068 0.00000 0.00000 0.00000 0.00000 124 2S -0.13799 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.01487 0.00000 0.00000 0.00000 0.00000 126 2S 0.01341 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.08691 0.00000 0.00000 0.00000 0.00000 128 2S 0.10366 0.00000 0.00000 0.00000 0.00000 129 13 H 1S -0.09242 0.00000 0.00000 0.00000 0.00000 130 2S -0.15213 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.09093 0.00000 0.00000 0.00000 0.00000 132 2S 0.08000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S -0.06967 -0.11512 -0.00718 -0.05634 0.00949 134 2S -0.08286 -0.13278 0.01427 -0.12150 -0.08216 135 16 H 1S -0.06967 0.11512 0.00718 0.05634 -0.00949 136 2S -0.08286 0.13278 -0.01427 0.12150 0.08216 31 32 33 34 35 V V V V V Eigenvalues -- 0.01799 0.09142 0.10824 0.13253 0.14874 1 1 C 1S 0.00000 -0.07552 -0.09982 0.06933 -0.04697 2 2S 0.00000 0.09760 0.12842 -0.09582 0.07959 3 2PX 0.00000 0.01178 0.24130 0.22449 -0.07644 4 2PY 0.00000 -0.02061 0.04197 0.16536 0.14011 5 2PZ -0.02482 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.08725 1.67046 -0.83921 0.71447 7 3PX 0.00000 -0.05574 0.68658 0.82004 -0.19104 8 3PY 0.00000 -0.02261 0.04622 0.50127 0.40209 9 3PZ -0.10027 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00620 0.00002 0.02496 -0.00321 11 4YY 0.00000 -0.01061 -0.01351 -0.01215 -0.00375 12 4ZZ 0.00000 0.00045 -0.01533 -0.00989 0.00267 13 4XY 0.00000 -0.00497 0.00812 0.01278 -0.00627 14 4XZ 0.01137 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00193 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 0.03322 -0.04240 -0.09341 0.02098 17 2S 0.00000 -0.06489 0.07394 0.12880 -0.02525 18 2PX 0.00000 -0.07022 0.02873 0.24332 -0.03995 19 2PY 0.00000 0.10790 -0.05883 -0.03374 0.00427 20 2PZ -0.17409 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 -0.29404 0.51739 1.19613 -0.21908 22 3PX 0.00000 -0.17020 0.02823 0.50446 -0.12251 23 3PY 0.00000 0.03743 -0.12891 -0.05611 -0.06556 24 3PZ -0.17456 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00622 -0.00093 -0.02880 0.00960 26 4YY 0.00000 0.01486 -0.01249 -0.03423 0.01289 27 4ZZ 0.00000 0.00646 -0.01706 -0.03713 0.01002 28 4XY 0.00000 0.00932 0.00016 -0.00347 0.01668 29 4XZ -0.00931 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.01226 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.02077 0.02235 0.00243 -0.01265 32 2S 0.00000 0.04612 -0.03057 0.00649 0.01903 33 2PX 0.00000 0.02388 -0.01951 -0.02439 -0.02116 34 2PY 0.00000 0.10372 -0.08898 -0.17352 0.07505 35 2PZ 0.39809 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.15189 0.04326 0.07301 0.24738 37 3PX 0.00000 -0.02113 -0.07063 0.05445 0.16832 38 3PY 0.00000 -0.12563 -0.42135 -0.35151 -0.19324 39 3PZ 0.44598 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.01388 0.00173 -0.00641 -0.00827 41 4YY 0.00000 -0.02726 0.01540 0.00877 0.00094 42 4ZZ 0.00000 0.00463 -0.00714 -0.00531 0.00053 43 4XY 0.00000 -0.01961 0.00364 0.01117 -0.02085 44 4XZ -0.00320 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00079 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.02559 0.01410 -0.02819 -0.01462 47 2S 0.00000 0.05366 -0.00907 0.05665 0.00671 48 2PX 0.00000 -0.05471 0.06602 -0.01967 -0.15253 49 2PY 0.00000 0.05616 -0.04239 0.02639 0.13846 50 2PZ -0.10540 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.15912 -0.39167 0.32106 0.45954 52 3PX 0.00000 -0.09187 0.00280 -0.14976 -0.26240 53 3PY 0.00000 0.38007 0.00856 0.04659 0.57408 54 3PZ -0.14117 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00589 0.00046 0.01242 0.00335 56 4YY 0.00000 -0.00274 0.00273 -0.01386 -0.00167 57 4ZZ 0.00000 0.00157 -0.00011 -0.00042 -0.00216 58 4XY 0.00000 0.02061 -0.01179 -0.00900 0.01427 59 4XZ 0.02530 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.01511 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.04102 0.02379 -0.00111 -0.03519 62 2S 0.00000 0.06457 -0.04922 -0.01317 0.03696 63 2PX 0.00000 -0.09490 0.08940 -0.11836 -0.16437 64 2PY 0.00000 -0.00471 -0.00068 -0.08193 0.00196 65 2PZ -0.23461 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.72364 -0.18834 0.17558 0.94163 67 3PX 0.00000 -0.16789 0.32671 -0.19680 -0.35333 68 3PY 0.00000 0.07708 0.04787 -0.12465 -0.07795 69 3PZ -0.31502 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.01561 0.01093 -0.00765 -0.00130 71 4YY 0.00000 0.01047 -0.00533 0.00917 0.00215 72 4ZZ 0.00000 -0.00119 -0.00091 -0.00130 -0.00321 73 4XY 0.00000 -0.00495 0.00444 0.00085 -0.01164 74 4XZ 0.01191 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.02092 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.03225 0.01278 -0.03731 0.00482 77 2S 0.00000 0.06360 -0.00919 0.05332 0.00450 78 2PX 0.00000 -0.02678 0.04487 -0.04617 0.01191 79 2PY 0.00000 -0.10483 0.06073 -0.13488 0.06290 80 2PZ 0.35644 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.35154 -0.40925 0.61136 -0.22954 82 3PX 0.00000 -0.11988 0.02180 -0.06510 0.23491 83 3PY 0.00000 -0.32036 0.02140 -0.36462 -0.01065 84 3PZ 0.49371 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00606 -0.00690 0.00785 0.00101 86 4YY 0.00000 -0.01352 0.00591 -0.01225 -0.00219 87 4ZZ 0.00000 0.00116 0.00105 -0.00212 0.00150 88 4XY 0.00000 -0.01093 0.00031 -0.00500 0.00810 89 4XZ -0.00003 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.01182 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 -0.03819 0.03232 0.00046 0.05221 92 2S 0.00000 0.05347 -0.07592 -0.00787 -0.07042 93 2PX 0.00000 0.08912 -0.04512 0.00859 -0.17246 94 2PY 0.00000 -0.09344 -0.01182 -0.08788 0.15907 95 2PZ -0.15787 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.73852 -0.20959 0.01063 -1.01836 97 3PX 0.00000 0.14228 -0.27257 0.11795 -0.46082 98 3PY 0.00000 -0.10693 0.13536 -0.06361 0.52071 99 3PZ -0.21759 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.00093 0.00471 -0.00314 -0.00199 101 4YY 0.00000 -0.00287 0.00378 0.00366 0.00647 102 4ZZ 0.00000 -0.00183 -0.00234 -0.00089 0.00308 103 4XY 0.00000 0.01827 -0.00327 0.00739 -0.00648 104 4XZ -0.02381 0.00000 0.00000 0.00000 0.00000 105 4YZ -0.01446 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 -0.04699 -0.02319 0.00616 0.00663 107 2S 0.00000 0.09607 0.08096 0.01826 0.02146 108 2PX 0.00000 0.14527 0.06642 -0.04570 -0.13426 109 2PY 0.00000 0.03215 0.03573 -0.03003 -0.00542 110 2PZ -0.19420 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.43719 0.02746 -0.42153 -0.54652 112 3PX 0.00000 0.53043 0.43297 -0.11938 -0.09127 113 3PY 0.00000 0.21074 -0.07476 -0.20092 -0.25638 114 3PZ -0.24790 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 -0.01909 0.01791 0.01162 0.00480 116 4YY 0.00000 0.01027 -0.01161 -0.00984 -0.00989 117 4ZZ 0.00000 0.00123 -0.00069 0.00111 0.00420 118 4XY 0.00000 -0.00505 -0.00192 -0.01303 0.00725 119 4XZ -0.01262 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.02390 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 -0.06850 0.04418 0.03747 0.02606 122 2S 0.00000 -0.97111 -0.36048 0.41689 0.52204 123 10 H 1S 0.00000 -0.05629 0.02471 -0.01863 0.04439 124 2S 0.00000 -0.70012 0.41479 -0.23992 1.31635 125 11 H 1S 0.00000 -0.05276 0.01348 -0.05051 0.00784 126 2S 0.00000 -0.66662 0.28886 -0.82709 0.22870 127 12 H 1S 0.00000 -0.05226 0.04036 -0.02001 -0.03229 128 2S 0.00000 -0.62450 0.55231 -0.43638 -0.88105 129 13 H 1S 0.00000 -0.06835 0.03910 0.02054 -0.04547 130 2S 0.00000 -0.58525 0.32363 -0.26937 -0.95413 131 14 H 1S 0.00000 -0.03777 -0.02082 -0.03593 -0.03133 132 2S 0.00000 -0.44999 -0.72062 -0.24886 -0.87194 133 15 H 1S 0.03032 0.00352 -0.04254 -0.01101 0.00680 134 2S 0.13471 -0.41300 -0.99113 0.21942 -0.00902 135 16 H 1S -0.03032 0.00352 -0.04254 -0.01101 0.00680 136 2S -0.13471 -0.41300 -0.99113 0.21942 -0.00902 36 37 38 39 40 V V V V V Eigenvalues -- 0.15681 0.16644 0.16895 0.17364 0.19110 1 1 C 1S 0.00360 0.00000 -0.05709 0.00000 -0.00450 2 2S -0.00688 0.00000 0.10144 0.00000 -0.00470 3 2PX 0.11287 0.00000 -0.11581 0.00000 -0.02215 4 2PY -0.36057 0.00000 -0.00515 0.00000 -0.03952 5 2PZ 0.00000 -0.40263 0.00000 -0.20389 0.00000 6 3S -0.06781 0.00000 0.79654 0.00000 0.05343 7 3PX 0.39807 0.00000 -0.35900 0.00000 -0.19560 8 3PY -1.14042 0.00000 -0.03112 0.00000 -0.10425 9 3PZ 0.00000 -1.17796 0.00000 -0.58867 0.00000 10 4XX -0.00457 0.00000 -0.01370 0.00000 -0.00441 11 4YY 0.01767 0.00000 0.00911 0.00000 0.00059 12 4ZZ -0.01592 0.00000 0.00385 0.00000 0.00310 13 4XY 0.00034 0.00000 -0.00579 0.00000 -0.00417 14 4XZ 0.00000 0.00872 0.00000 -0.00582 0.00000 15 4YZ 0.00000 -0.01422 0.00000 -0.00524 0.00000 16 2 O 1S -0.02532 0.00000 0.03554 0.00000 0.00640 17 2S 0.02670 0.00000 -0.02681 0.00000 -0.02023 18 2PX -0.03755 0.00000 -0.11690 0.00000 -0.06245 19 2PY -0.01863 0.00000 -0.09179 0.00000 0.02354 20 2PZ 0.00000 0.07048 0.00000 0.15760 0.00000 21 3S 0.36209 0.00000 -0.55986 0.00000 0.01877 22 3PX -0.04211 0.00000 -0.25558 0.00000 -0.10535 23 3PY 0.01095 0.00000 -0.06753 0.00000 -0.04439 24 3PZ 0.00000 0.15648 0.00000 0.24762 0.00000 25 4XX -0.00221 0.00000 0.02053 0.00000 -0.00606 26 4YY -0.01627 0.00000 0.01276 0.00000 0.00468 27 4ZZ -0.01810 0.00000 0.02020 0.00000 0.00197 28 4XY -0.01064 0.00000 0.00273 0.00000 0.00085 29 4XZ 0.00000 -0.00862 0.00000 0.00279 0.00000 30 4YZ 0.00000 -0.01735 0.00000 0.00851 0.00000 31 3 C 1S 0.03547 0.00000 -0.02642 0.00000 -0.01004 32 2S -0.04327 0.00000 0.07016 0.00000 -0.04495 33 2PX -0.04483 0.00000 -0.05749 0.00000 0.02813 34 2PY -0.08087 0.00000 -0.07133 0.00000 0.03476 35 2PZ 0.00000 0.08075 0.00000 -0.37002 0.00000 36 3S -0.37057 0.00000 0.02921 0.00000 1.08676 37 3PX -0.09424 0.00000 -0.00403 0.00000 -0.22947 38 3PY -0.23419 0.00000 0.18666 0.00000 -0.65493 39 3PZ 0.00000 0.15409 0.00000 -0.51881 0.00000 40 4XX 0.00986 0.00000 -0.02319 0.00000 0.01072 41 4YY 0.01301 0.00000 0.01914 0.00000 -0.00301 42 4ZZ -0.00318 0.00000 0.00113 0.00000 -0.00578 43 4XY 0.00098 0.00000 0.00476 0.00000 -0.00400 44 4XZ 0.00000 0.00060 0.00000 -0.00382 0.00000 45 4YZ 0.00000 0.01613 0.00000 -0.00086 0.00000 46 4 C 1S -0.02131 0.00000 0.07757 0.00000 -0.03761 47 2S 0.04565 0.00000 -0.13667 0.00000 0.12443 48 2PX -0.02113 0.00000 0.06161 0.00000 -0.09351 49 2PY 0.05320 0.00000 -0.16934 0.00000 0.01979 50 2PZ 0.00000 -0.10999 0.00000 0.26923 0.00000 51 3S 0.22474 0.00000 -1.07090 0.00000 -0.36798 52 3PX -0.05332 0.00000 0.51905 0.00000 -0.91844 53 3PY 0.27184 0.00000 -0.60050 0.00000 0.68124 54 3PZ 0.00000 -0.19404 0.00000 0.50912 0.00000 55 4XX 0.00041 0.00000 0.01381 0.00000 -0.00447 56 4YY -0.00379 0.00000 -0.00234 0.00000 -0.01389 57 4ZZ -0.00040 0.00000 -0.00041 0.00000 0.00703 58 4XY -0.00101 0.00000 0.00114 0.00000 -0.00323 59 4XZ 0.00000 0.00120 0.00000 -0.01585 0.00000 60 4YZ 0.00000 -0.00504 0.00000 0.01231 0.00000 61 5 C 1S -0.01946 0.00000 -0.01839 0.00000 0.08830 62 2S 0.00761 0.00000 0.04018 0.00000 -0.19456 63 2PX -0.12203 0.00000 -0.07468 0.00000 0.13021 64 2PY -0.03525 0.00000 0.02784 0.00000 0.07342 65 2PZ 0.00000 0.13380 0.00000 -0.24687 0.00000 66 3S 0.61204 0.00000 0.13736 0.00000 -0.57638 67 3PX -0.19466 0.00000 -0.45904 0.00000 1.28815 68 3PY -0.08114 0.00000 0.28536 0.00000 0.47868 69 3PZ 0.00000 0.22954 0.00000 -0.47735 0.00000 70 4XX -0.00299 0.00000 -0.00225 0.00000 0.00197 71 4YY 0.00458 0.00000 -0.00204 0.00000 0.02215 72 4ZZ -0.00344 0.00000 0.00052 0.00000 -0.00457 73 4XY 0.00039 0.00000 -0.00008 0.00000 -0.01128 74 4XZ 0.00000 -0.00802 0.00000 0.01376 0.00000 75 4YZ 0.00000 0.00088 0.00000 0.00510 0.00000 76 6 C 1S -0.00015 0.00000 -0.05244 0.00000 -0.08851 77 2S 0.00212 0.00000 0.04571 0.00000 0.19725 78 2PX -0.02734 0.00000 -0.04577 0.00000 -0.06812 79 2PY -0.04520 0.00000 -0.19437 0.00000 -0.08650 80 2PZ 0.00000 -0.14389 0.00000 0.24284 0.00000 81 3S -0.05625 0.00000 1.38909 0.00000 0.62659 82 3PX 0.01054 0.00000 -0.04371 0.00000 -0.55690 83 3PY -0.21956 0.00000 -0.40298 0.00000 -1.14689 84 3PZ 0.00000 -0.26196 0.00000 0.45455 0.00000 85 4XX 0.00373 0.00000 -0.00078 0.00000 -0.01929 86 4YY -0.00544 0.00000 0.00240 0.00000 -0.00372 87 4ZZ 0.00027 0.00000 -0.00592 0.00000 0.00507 88 4XY 0.00277 0.00000 -0.00313 0.00000 0.01228 89 4XZ 0.00000 0.00521 0.00000 -0.00326 0.00000 90 4YZ 0.00000 0.00769 0.00000 -0.01364 0.00000 91 7 C 1S 0.00680 0.00000 0.02227 0.00000 0.03939 92 2S -0.01242 0.00000 -0.02716 0.00000 -0.11836 93 2PX -0.05537 0.00000 0.02107 0.00000 0.00019 94 2PY 0.04790 0.00000 -0.01495 0.00000 0.09069 95 2PZ 0.00000 0.16740 0.00000 -0.22989 0.00000 96 3S -0.05883 0.00000 -0.53867 0.00000 0.30610 97 3PX -0.17433 0.00000 0.26628 0.00000 -0.42922 98 3PY 0.25428 0.00000 0.03421 0.00000 0.93170 99 3PZ 0.00000 0.26109 0.00000 -0.45661 0.00000 100 4XX -0.00548 0.00000 -0.00327 0.00000 0.01723 101 4YY 0.00595 0.00000 0.00364 0.00000 0.00127 102 4ZZ -0.00048 0.00000 0.00157 0.00000 -0.00551 103 4XY -0.00308 0.00000 0.00407 0.00000 0.00479 104 4XZ 0.00000 0.00523 0.00000 -0.00899 0.00000 105 4YZ 0.00000 -0.01079 0.00000 0.00873 0.00000 106 8 C 1S 0.00589 0.00000 0.03295 0.00000 0.00215 107 2S 0.01795 0.00000 -0.05308 0.00000 0.05376 108 2PX -0.09760 0.00000 -0.12282 0.00000 -0.00350 109 2PY 0.00181 0.00000 -0.07938 0.00000 -0.01043 110 2PZ 0.00000 -0.21110 0.00000 0.22011 0.00000 111 3S -0.27789 0.00000 -0.43886 0.00000 -0.92915 112 3PX -0.09581 0.00000 -0.54939 0.00000 0.72598 113 3PY 0.10164 0.00000 -0.26147 0.00000 0.14663 114 3PZ 0.00000 -0.20819 0.00000 0.49526 0.00000 115 4XX 0.00621 0.00000 0.01260 0.00000 -0.00877 116 4YY -0.00001 0.00000 -0.00783 0.00000 -0.00506 117 4ZZ -0.00020 0.00000 0.00055 0.00000 0.00736 118 4XY 0.00930 0.00000 -0.00996 0.00000 -0.00233 119 4XZ 0.00000 0.00006 0.00000 0.02297 0.00000 120 4YZ 0.00000 -0.00224 0.00000 0.00021 0.00000 121 9 H 1S 0.02670 0.00000 0.04155 0.00000 -0.03857 122 2S 0.24756 0.00000 0.89421 0.00000 -0.35983 123 10 H 1S 0.01851 0.00000 -0.00656 0.00000 0.04029 124 2S 0.40047 0.00000 0.03657 0.00000 0.93154 125 11 H 1S -0.00909 0.00000 -0.01767 0.00000 -0.03913 126 2S -0.22397 0.00000 -1.11214 0.00000 -1.56218 127 12 H 1S -0.01443 0.00000 -0.01871 0.00000 0.04057 128 2S -0.56636 0.00000 -0.50378 0.00000 1.67664 129 13 H 1S -0.01281 0.00000 0.03922 0.00000 -0.05527 130 2S -0.39565 0.00000 1.38912 0.00000 -1.04174 131 14 H 1S 0.10658 0.00000 0.02379 0.00000 0.00073 132 2S 1.61138 0.00000 -0.31955 0.00000 0.11067 133 15 H 1S -0.05649 0.08101 -0.00316 0.01448 0.01344 134 2S -0.77158 1.35359 -0.21533 0.66775 0.02764 135 16 H 1S -0.05649 -0.08101 -0.00316 -0.01448 0.01344 136 2S -0.77158 -1.35359 -0.21533 -0.66775 0.02764 41 42 43 44 45 V V V V V Eigenvalues -- 0.20215 0.25698 0.30471 0.30851 0.34389 1 1 C 1S -0.05193 0.01933 -0.00937 0.00637 -0.00132 2 2S 0.07132 -0.03919 0.01681 -0.04696 -0.05812 3 2PX -0.00367 0.15076 -0.04508 0.04165 0.16039 4 2PY 0.07215 -0.04004 -0.13773 0.11688 -0.04784 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.91409 -0.21334 -0.02273 0.03621 0.29013 7 3PX 0.02022 0.60728 -0.45788 0.14876 -0.38461 8 3PY -0.05959 -0.08804 -0.13984 0.05783 0.02015 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00991 0.01891 -0.00563 -0.00257 0.00643 11 4YY 0.01450 -0.00687 -0.01913 0.00946 -0.00586 12 4ZZ -0.01215 -0.01446 0.02104 -0.01197 0.01000 13 4XY -0.01061 -0.00687 -0.00504 0.00365 0.00088 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.01217 0.03341 -0.01757 -0.00256 0.02229 17 2S 0.00028 -0.08654 0.04277 0.01198 0.02809 18 2PX -0.09472 0.16459 -0.10961 0.02055 -0.06226 19 2PY 0.01604 0.32905 -0.10995 0.04194 0.06339 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.22243 -0.37115 0.26064 -0.04137 -0.69544 22 3PX -0.12557 0.33781 -0.16717 0.12675 -0.27709 23 3PY 0.01031 0.64662 -0.34870 0.08528 0.22825 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00694 -0.00504 -0.01054 -0.00318 -0.01688 26 4YY 0.01700 0.00829 0.00526 0.00606 0.02907 27 4ZZ 0.00773 0.00017 0.00425 0.00103 0.04197 28 4XY 0.00476 0.00125 0.00806 -0.00618 -0.02136 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.01490 -0.11808 -0.06638 0.01806 -0.05081 32 2S 0.06296 0.19647 0.08860 -0.03028 0.01209 33 2PX 0.07747 0.13262 -0.24112 -0.09322 0.27676 34 2PY -0.02346 0.15188 -0.21017 0.10362 -0.06506 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.11547 1.53743 2.16738 -0.51634 1.49664 37 3PX -0.01107 0.44734 -1.11645 -0.57601 1.35692 38 3PY 0.10969 0.52008 -1.24058 0.57632 -0.11791 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00222 0.00990 -0.02167 0.01486 -0.01420 41 4YY -0.00038 -0.04735 0.01354 -0.01137 -0.00970 42 4ZZ 0.00297 0.01942 -0.00503 0.00055 0.01200 43 4XY 0.00169 -0.00097 -0.00126 0.01502 0.03755 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.03440 0.04420 0.03699 -0.02946 -0.07532 47 2S 0.04168 -0.10414 -0.02288 0.05184 0.04976 48 2PX -0.13327 0.00293 -0.16803 0.06801 -0.06250 49 2PY 0.02704 0.03798 -0.01951 -0.18204 -0.22323 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.76126 -0.46592 -1.08823 0.36847 2.58106 52 3PX -0.42696 0.18267 -1.58605 0.12514 -0.05855 53 3PY 0.05278 -0.23353 -0.55395 -1.34582 -1.17896 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00136 0.00329 0.04305 0.00703 -0.00503 56 4YY -0.00354 -0.00706 -0.03222 -0.01583 -0.01317 57 4ZZ -0.00188 0.00240 -0.00215 0.00228 0.00553 58 4XY -0.00504 0.02144 -0.00256 0.01403 -0.02841 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.03994 0.00318 0.05285 0.06524 0.02665 62 2S -0.04480 0.03222 -0.05276 -0.07125 -0.03350 63 2PX 0.04649 -0.04019 -0.12475 -0.19543 -0.02126 64 2PY -0.00333 0.11567 -0.07102 0.05870 -0.21441 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -1.00707 -0.49297 -1.60229 -1.98911 -0.69710 67 3PX 0.09854 -0.69046 -0.73249 -0.93214 -0.06624 68 3PY -0.09345 0.54303 0.13286 -0.14392 -2.10176 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00914 0.00777 -0.00230 -0.01417 -0.01523 71 4YY 0.00995 -0.01370 0.00900 0.02107 0.01815 72 4ZZ 0.00266 0.00525 -0.00023 0.00001 0.00039 73 4XY 0.00010 -0.02105 -0.02812 0.00641 0.03589 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.01876 -0.05540 -0.03646 0.01015 0.03835 77 2S -0.05363 0.05592 0.04969 -0.01504 -0.02571 78 2PX -0.07654 0.08403 -0.03779 -0.17696 0.15341 79 2PY 0.05097 0.13434 0.21552 0.00054 -0.09028 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.05422 1.72417 0.71409 -0.22083 -1.46646 82 3PX -0.24761 0.43557 -0.24456 -1.62629 0.44518 83 3PY 0.50038 0.75892 1.23392 0.21665 -0.44161 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.01299 -0.00838 0.01101 0.02141 0.02716 86 4YY -0.00564 0.00853 -0.01562 -0.02059 -0.02460 87 4ZZ -0.00248 -0.00234 -0.00061 0.00030 0.00055 88 4XY 0.00939 0.01009 -0.00229 0.04009 -0.00757 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.07960 0.00549 0.02194 -0.08732 0.00123 92 2S 0.14460 0.04344 -0.04251 0.09725 0.03325 93 2PX 0.08216 0.07571 -0.02504 -0.18754 -0.14362 94 2PY -0.07828 0.15539 -0.16203 0.15000 0.00490 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 1.11127 -0.73601 -0.29497 2.54004 -0.72615 97 3PX 0.72315 0.91818 0.09144 -0.87459 -0.63319 98 3PY -0.51423 0.46430 -0.49962 0.88769 0.04324 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00561 0.02568 0.01140 -0.00334 0.00821 101 4YY -0.00808 -0.03354 -0.00547 -0.00718 -0.01200 102 4ZZ 0.00066 0.00625 -0.00199 0.00069 0.00262 103 4XY -0.01805 0.00272 -0.00552 -0.02224 0.03388 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.08426 0.07920 -0.00648 0.02519 0.05102 107 2S -0.14033 -0.14400 0.01962 -0.05908 -0.09023 108 2PX -0.19022 0.12078 0.11139 0.09722 0.13696 109 2PY 0.04390 -0.02458 -0.03258 0.15139 -0.19873 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -1.09878 -1.20123 0.13394 -0.18244 -1.01927 112 3PX -1.00726 0.07458 0.90707 0.44944 0.68479 113 3PY 0.11956 -0.21148 -0.47154 1.46047 -1.43327 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00253 -0.02065 0.02774 0.00153 -0.00513 116 4YY 0.01564 0.03146 -0.02902 0.00362 0.00946 117 4ZZ -0.00174 -0.00113 0.00160 -0.00217 -0.00193 118 4XY -0.00044 -0.01702 -0.01787 0.03448 -0.02292 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.06640 -0.05927 0.05083 0.04651 -0.03131 122 2S 1.63653 0.26564 -0.76685 -0.54077 -0.08495 123 10 H 1S -0.01461 -0.03530 0.01934 0.08435 -0.12914 124 2S -1.34238 0.04693 -0.34008 0.63325 0.50765 125 11 H 1S 0.01631 0.05171 -0.03300 0.01105 -0.10834 126 2S 0.40556 0.40493 0.83007 -0.23100 0.02759 127 12 H 1S -0.01757 -0.00171 -0.07097 -0.06598 -0.00785 128 2S 0.45690 -0.31652 -0.35466 -0.47597 -0.21409 129 13 H 1S -0.01581 -0.04577 -0.00368 -0.05586 0.06828 130 2S -0.73632 0.39169 -0.26505 0.85166 0.19016 131 14 H 1S 0.04549 -0.03754 -0.03546 0.02130 -0.02105 132 2S -0.37979 0.21860 0.28280 -0.18505 -0.04543 133 15 H 1S -0.04062 -0.02597 0.06599 -0.02987 0.04188 134 2S -0.45007 -0.27283 0.15675 -0.00969 -0.03132 135 16 H 1S -0.04062 -0.02597 0.06599 -0.02987 0.04188 136 2S -0.45007 -0.27283 0.15675 -0.00969 -0.03132 46 47 48 49 50 V V V V V Eigenvalues -- 0.36204 0.46885 0.50518 0.52364 0.52416 1 1 C 1S -0.00351 0.00488 0.02197 0.00000 -0.01059 2 2S 0.04308 -0.17429 -0.21280 0.00000 0.14589 3 2PX -0.00750 0.25314 0.62788 0.00000 -0.35871 4 2PY -0.04530 0.31281 0.03042 0.00000 0.07504 5 2PZ 0.00000 0.00000 0.00000 -0.23994 0.00000 6 3S -0.24326 0.35895 0.32553 0.00000 -0.28861 7 3PX 0.51325 -0.31928 -0.83829 0.00000 0.86262 8 3PY -0.20886 -0.50933 0.14388 0.00000 -0.11265 9 3PZ 0.00000 0.00000 0.00000 0.68494 0.00000 10 4XX 0.00922 -0.00920 0.04436 0.00000 -0.03993 11 4YY -0.01334 0.03198 -0.01240 0.00000 0.05890 12 4ZZ -0.00773 -0.03478 0.00218 0.00000 -0.02651 13 4XY -0.01247 -0.00077 0.04646 0.00000 0.01167 14 4XZ 0.00000 0.00000 0.00000 -0.03043 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02837 0.00000 16 2 O 1S 0.04745 -0.01498 0.01335 0.00000 0.01935 17 2S -0.05143 0.12070 0.14485 0.00000 0.00406 18 2PX 0.12690 -0.04799 0.26576 0.00000 -0.12912 19 2PY 0.17427 0.05188 -0.13191 0.00000 -0.08734 20 2PZ 0.00000 0.00000 0.00000 -0.13166 0.00000 21 3S -0.82714 -0.18630 -1.43054 0.00000 -0.72573 22 3PX 0.49459 0.03762 -0.18995 0.00000 0.36573 23 3PY 0.63382 -0.03728 0.30297 0.00000 0.48834 24 3PZ 0.00000 0.00000 0.00000 -0.11826 0.00000 25 4XX 0.02947 -0.02873 -0.03126 0.00000 0.08147 26 4YY 0.01240 0.05364 -0.00601 0.00000 -0.05556 27 4ZZ 0.02169 0.03935 0.10550 0.00000 0.01632 28 4XY 0.01787 -0.02989 -0.07438 0.00000 -0.00700 29 4XZ 0.00000 0.00000 0.00000 0.00213 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02352 0.00000 31 3 C 1S -0.07238 -0.00061 0.05223 0.00000 0.05991 32 2S 0.06930 -0.06677 -0.40260 0.00000 -0.27853 33 2PX -0.15125 -0.15594 0.06114 0.00000 -0.06110 34 2PY 0.29545 0.03425 -0.15503 0.00000 -0.10874 35 2PZ 0.00000 0.00000 0.00000 -0.42743 0.00000 36 3S 1.46152 0.63385 -1.18351 0.00000 -2.10394 37 3PX -1.02119 -1.61698 1.58984 0.00000 -0.05635 38 3PY 1.56796 -0.01892 1.67179 0.00000 3.01842 39 3PZ 0.00000 0.00000 0.00000 0.41078 0.00000 40 4XX -0.02742 0.03550 -0.03718 0.00000 -0.03168 41 4YY -0.00365 -0.02891 0.00801 0.00000 0.01317 42 4ZZ 0.02523 -0.00307 -0.00104 0.00000 0.00044 43 4XY -0.00868 0.06260 0.04427 0.00000 0.00679 44 4XZ 0.00000 0.00000 0.00000 0.00527 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00245 0.00000 46 4 C 1S 0.04722 -0.00249 -0.03922 0.00000 -0.08227 47 2S -0.09487 0.06339 -0.11694 0.00000 -0.03785 48 2PX -0.18445 0.16922 0.05398 0.00000 -0.04849 49 2PY -0.06668 0.13110 0.11212 0.00000 -0.20441 50 2PZ 0.00000 0.00000 0.00000 -0.36914 0.00000 51 3S -0.94449 -0.79138 1.55106 0.00000 3.03613 52 3PX -1.08749 -1.76836 1.76270 0.00000 0.67438 53 3PY -0.84016 -1.03944 -0.27915 0.00000 -2.38937 54 3PZ 0.00000 0.00000 0.00000 0.21280 0.00000 55 4XX 0.00158 0.01095 -0.01782 0.00000 -0.00433 56 4YY -0.01202 -0.03811 -0.02270 0.00000 -0.04419 57 4ZZ 0.00309 0.01480 0.01349 0.00000 0.01983 58 4XY 0.02802 -0.03641 0.00110 0.00000 0.01309 59 4XZ 0.00000 0.00000 0.00000 -0.00761 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00727 0.00000 61 5 C 1S -0.01321 -0.00731 0.04116 0.00000 0.07924 62 2S 0.06216 -0.04254 -0.09629 0.00000 -0.08069 63 2PX 0.15730 0.02185 -0.12362 0.00000 -0.08004 64 2PY -0.03043 -0.38221 0.07073 0.00000 -0.11612 65 2PZ 0.00000 0.00000 0.00000 -0.35386 0.00000 66 3S -0.50860 0.41264 -1.80567 0.00000 -3.04082 67 3PX 0.68757 0.53678 -1.41777 0.00000 -1.90424 68 3PY -0.36746 -0.94869 1.33604 0.00000 -1.36716 69 3PZ 0.00000 0.00000 0.00000 0.26741 0.00000 70 4XX -0.03201 0.02131 -0.00479 0.00000 -0.02084 71 4YY 0.02495 -0.01719 -0.00993 0.00000 0.02261 72 4ZZ 0.00541 -0.00328 -0.00142 0.00000 -0.00655 73 4XY -0.02051 -0.02097 -0.01987 0.00000 -0.00814 74 4XZ 0.00000 0.00000 0.00000 -0.01063 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00352 0.00000 76 6 C 1S 0.04802 0.00369 -0.04399 0.00000 -0.08340 77 2S -0.02669 -0.01247 -0.02541 0.00000 0.09828 78 2PX -0.18294 -0.12328 -0.17358 0.00000 0.15183 79 2PY -0.00757 0.01864 0.09404 0.00000 0.16713 80 2PZ 0.00000 0.00000 0.00000 -0.35894 0.00000 81 3S -1.74621 -0.26378 1.71966 0.00000 2.73457 82 3PX -0.71041 1.69852 -1.01586 0.00000 1.43787 83 3PY -0.42338 -0.74018 1.68666 0.00000 1.69177 84 3PZ 0.00000 0.00000 0.00000 0.24071 0.00000 85 4XX 0.01364 -0.02588 -0.00421 0.00000 0.01271 86 4YY -0.01004 0.02110 -0.00643 0.00000 -0.03110 87 4ZZ 0.00182 0.00046 0.00426 0.00000 0.01716 88 4XY -0.02323 -0.02870 0.00602 0.00000 -0.02195 89 4XZ 0.00000 0.00000 0.00000 -0.00326 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.01048 0.00000 91 7 C 1S 0.00842 -0.00154 0.03719 0.00000 0.07983 92 2S 0.01604 -0.00306 -0.06636 0.00000 -0.07027 93 2PX -0.11731 0.28011 -0.02023 0.00000 0.08498 94 2PY -0.06533 0.26533 -0.14772 0.00000 -0.04295 95 2PZ 0.00000 0.00000 0.00000 -0.35551 0.00000 96 3S -0.36588 0.16444 -1.82790 0.00000 -3.01543 97 3PX -1.35885 0.65581 -0.34167 0.00000 1.99998 98 3PY -1.49008 0.78920 -2.07765 0.00000 -1.05408 99 3PZ 0.00000 0.00000 0.00000 0.26351 0.00000 100 4XX -0.03447 -0.02433 -0.01562 0.00000 0.01511 101 4YY 0.03338 0.02228 -0.00367 0.00000 -0.01428 102 4ZZ 0.00341 0.00063 0.00314 0.00000 -0.00666 103 4XY 0.01341 0.00518 -0.01744 0.00000 0.03202 104 4XZ 0.00000 0.00000 0.00000 0.00582 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.01375 0.00000 106 8 C 1S -0.05618 0.02231 -0.04274 0.00000 -0.07638 107 2S 0.00219 -0.10880 -0.14473 0.00000 -0.04590 108 2PX -0.07837 0.06579 -0.00881 0.00000 -0.07691 109 2PY -0.24667 -0.20866 -0.11199 0.00000 -0.06606 110 2PZ 0.00000 0.00000 0.00000 -0.44381 0.00000 111 3S 2.55247 -0.02063 2.35383 0.00000 3.12361 112 3PX -0.95249 0.00365 -1.45524 0.00000 -2.27079 113 3PY -0.69095 1.83753 -1.78245 0.00000 0.23337 114 3PZ 0.00000 0.00000 0.00000 0.27833 0.00000 115 4XX -0.00486 -0.01905 0.00478 0.00000 -0.03941 116 4YY -0.00991 0.03454 -0.02789 0.00000 0.00324 117 4ZZ 0.00459 -0.01423 0.00326 0.00000 0.01540 118 4XY 0.01010 0.03145 0.00117 0.00000 -0.02543 119 4XZ 0.00000 0.00000 0.00000 0.01366 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00714 0.00000 121 9 H 1S 0.04391 -0.00202 -0.00486 0.00000 -0.25728 122 2S 0.41312 -0.24642 0.70528 0.00000 0.82058 123 10 H 1S -0.02556 -0.02179 0.06685 0.00000 -0.02200 124 2S 0.00957 0.08327 -0.54321 0.00000 -0.67955 125 11 H 1S -0.10489 0.01736 -0.03175 0.00000 -0.21183 126 2S -0.18718 -0.06658 0.46407 0.00000 0.93795 127 12 H 1S -0.14002 0.04185 0.02646 0.00000 -0.00173 128 2S 0.61071 0.03170 -0.37901 0.00000 -0.72353 129 13 H 1S -0.07357 0.04193 -0.14150 0.00000 -0.22774 130 2S 0.14835 -0.14578 0.45100 0.00000 0.88835 131 14 H 1S -0.04424 0.15535 0.01016 0.00000 0.14460 132 2S 0.27718 -0.01119 -0.19103 0.00000 -0.09323 133 15 H 1S -0.03277 -0.04265 0.03820 -0.18141 -0.16097 134 2S -0.20137 -0.07194 0.05561 -0.21187 -0.11169 135 16 H 1S -0.03277 -0.04265 0.03820 0.18141 -0.16097 136 2S -0.20137 -0.07194 0.05561 0.21187 -0.11169 51 52 53 54 55 V V V V V Eigenvalues -- 0.55499 0.55567 0.58107 0.59661 0.60392 1 1 C 1S 0.00000 -0.00751 -0.01892 -0.00622 0.00000 2 2S 0.00000 0.07417 0.11703 0.04400 0.00000 3 2PX 0.00000 -0.14660 -0.38249 -0.00542 0.00000 4 2PY 0.00000 -0.03008 -0.11598 -0.15095 0.00000 5 2PZ -0.61110 0.00000 0.00000 0.00000 0.09195 6 3S 0.00000 -0.17479 -0.07305 -0.01839 0.00000 7 3PX 0.00000 0.38894 0.47917 -0.03498 0.00000 8 3PY 0.00000 0.00383 0.20527 0.29645 0.00000 9 3PZ 1.44914 0.00000 0.00000 0.00000 -0.10533 10 4XX 0.00000 -0.01513 -0.03580 0.00183 0.00000 11 4YY 0.00000 0.01484 -0.01183 -0.02734 0.00000 12 4ZZ 0.00000 -0.00501 0.01920 0.02259 0.00000 13 4XY 0.00000 0.00183 -0.00836 -0.00900 0.00000 14 4XZ -0.05235 0.00000 0.00000 0.00000 -0.01043 15 4YZ 0.07201 0.00000 0.00000 0.00000 -0.00326 16 2 O 1S 0.00000 0.01495 0.00323 0.00568 0.00000 17 2S 0.00000 -0.05146 -0.13683 0.01859 0.00000 18 2PX 0.00000 -0.05516 -0.19297 -0.02371 0.00000 19 2PY 0.00000 0.01102 -0.01423 -0.01716 0.00000 20 2PZ -0.18766 0.00000 0.00000 0.00000 0.05028 21 3S 0.00000 -0.09845 0.53616 -0.10508 0.00000 22 3PX 0.00000 0.22889 -0.05336 0.04908 0.00000 23 3PY 0.00000 0.23152 -0.02088 0.02519 0.00000 24 3PZ -0.17387 0.00000 0.00000 0.00000 0.00057 25 4XX 0.00000 0.02092 0.01301 0.01766 0.00000 26 4YY 0.00000 -0.02114 -0.03355 0.02260 0.00000 27 4ZZ 0.00000 0.01114 -0.05903 -0.00276 0.00000 28 4XY 0.00000 0.00709 0.00028 0.01128 0.00000 29 4XZ -0.00281 0.00000 0.00000 0.00000 0.01755 30 4YZ 0.01838 0.00000 0.00000 0.00000 -0.00511 31 3 C 1S 0.00000 -0.03799 -0.00790 0.04997 0.00000 32 2S 0.00000 -0.48895 0.07669 -0.19265 0.00000 33 2PX 0.00000 -0.00822 0.49471 0.10558 0.00000 34 2PY 0.00000 0.11850 -0.14722 0.29964 0.00000 35 2PZ -0.08741 0.00000 0.00000 0.00000 0.13484 36 3S 0.00000 1.01626 -0.32529 0.27923 0.00000 37 3PX 0.00000 -0.50878 1.47271 -0.09765 0.00000 38 3PY 0.00000 0.25039 -0.60111 0.08921 0.00000 39 3PZ 0.20901 0.00000 0.00000 0.00000 -0.13952 40 4XX 0.00000 -0.12341 0.00822 0.07807 0.00000 41 4YY 0.00000 -0.01403 -0.01573 -0.00008 0.00000 42 4ZZ 0.00000 0.03159 0.00403 -0.03665 0.00000 43 4XY 0.00000 0.02687 0.03735 -0.03966 0.00000 44 4XZ 0.00703 0.00000 0.00000 0.00000 -0.03119 45 4YZ -0.00218 0.00000 0.00000 0.00000 0.00410 46 4 C 1S 0.00000 0.01660 -0.05452 -0.04613 0.00000 47 2S 0.00000 -0.49307 -0.00100 -0.12958 0.00000 48 2PX 0.00000 -0.34094 0.11635 0.35654 0.00000 49 2PY 0.00000 0.08988 -0.07520 0.12380 0.00000 50 2PZ 0.24825 0.00000 0.00000 0.00000 0.58229 51 3S 0.00000 0.18315 0.38029 0.38250 0.00000 52 3PX 0.00000 -0.28404 1.38672 -0.45929 0.00000 53 3PY 0.00000 -0.31385 1.09687 -0.45114 0.00000 54 3PZ -0.26051 0.00000 0.00000 0.00000 -0.57884 55 4XX 0.00000 -0.03535 -0.02837 -0.07260 0.00000 56 4YY 0.00000 -0.03929 -0.06059 -0.05086 0.00000 57 4ZZ 0.00000 0.00059 0.03203 0.04526 0.00000 58 4XY 0.00000 -0.05107 -0.03716 0.00818 0.00000 59 4XZ -0.00777 0.00000 0.00000 0.00000 0.02238 60 4YZ -0.01460 0.00000 0.00000 0.00000 -0.04040 61 5 C 1S 0.00000 -0.01029 0.04868 -0.01952 0.00000 62 2S 0.00000 -0.35354 -0.14245 -0.19011 0.00000 63 2PX 0.00000 -0.17465 -0.14469 0.12952 0.00000 64 2PY 0.00000 -0.03447 -0.17863 -0.38894 0.00000 65 2PZ 0.30156 0.00000 0.00000 0.00000 0.42899 66 3S 0.00000 0.53931 0.08516 0.06621 0.00000 67 3PX 0.00000 0.48541 -0.45947 -0.24798 0.00000 68 3PY 0.00000 -0.49244 1.80785 0.11996 0.00000 69 3PZ -0.22608 0.00000 0.00000 0.00000 -0.43003 70 4XX 0.00000 0.00228 0.02942 -0.05703 0.00000 71 4YY 0.00000 -0.06678 0.04058 -0.03727 0.00000 72 4ZZ 0.00000 0.00704 -0.03582 0.03047 0.00000 73 4XY 0.00000 0.02267 -0.01350 0.01318 0.00000 74 4XZ 0.01784 0.00000 0.00000 0.00000 0.02953 75 4YZ 0.00375 0.00000 0.00000 0.00000 0.02996 76 6 C 1S 0.00000 0.00883 -0.00766 0.04385 0.00000 77 2S 0.00000 -0.34690 -0.00257 -0.30710 0.00000 78 2PX 0.00000 0.03034 -0.49031 -0.14412 0.00000 79 2PY 0.00000 -0.21930 0.17036 -0.14170 0.00000 80 2PZ 0.30043 0.00000 0.00000 0.00000 -0.14392 81 3S 0.00000 -0.05455 0.01462 0.52413 0.00000 82 3PX 0.00000 0.32579 -1.01492 0.38632 0.00000 83 3PY 0.00000 -0.23202 0.38182 -0.04542 0.00000 84 3PZ -0.23326 0.00000 0.00000 0.00000 0.14065 85 4XX 0.00000 -0.06628 -0.01002 0.04836 0.00000 86 4YY 0.00000 0.00521 -0.00330 -0.00944 0.00000 87 4ZZ 0.00000 0.00369 0.00447 -0.02774 0.00000 88 4XY 0.00000 0.03235 0.01080 -0.02418 0.00000 89 4XZ 0.00766 0.00000 0.00000 0.00000 -0.03344 90 4YZ 0.01769 0.00000 0.00000 0.00000 -0.00188 91 7 C 1S 0.00000 -0.00146 -0.03355 -0.04495 0.00000 92 2S 0.00000 -0.37893 0.07912 -0.16866 0.00000 93 2PX 0.00000 0.11666 0.09029 -0.24731 0.00000 94 2PY 0.00000 -0.16938 0.21339 -0.06695 0.00000 95 2PZ 0.28619 0.00000 0.00000 0.00000 -0.58982 96 3S 0.00000 0.52739 0.02181 0.06136 0.00000 97 3PX 0.00000 0.10955 -1.48117 0.51316 0.00000 98 3PY 0.00000 0.55630 -1.18820 0.20107 0.00000 99 3PZ -0.24308 0.00000 0.00000 0.00000 0.59402 100 4XX 0.00000 -0.02529 -0.03540 -0.08542 0.00000 101 4YY 0.00000 -0.02989 -0.01209 -0.05759 0.00000 102 4ZZ 0.00000 0.00147 0.02139 0.05011 0.00000 103 4XY 0.00000 -0.04245 -0.01945 -0.00764 0.00000 104 4XZ -0.01488 0.00000 0.00000 0.00000 0.02403 105 4YZ -0.00378 0.00000 0.00000 0.00000 -0.03952 106 8 C 1S 0.00000 0.00515 0.05572 -0.02505 0.00000 107 2S 0.00000 -0.47827 0.00607 -0.12885 0.00000 108 2PX 0.00000 0.28217 0.23525 -0.16205 0.00000 109 2PY 0.00000 -0.02033 -0.13644 0.47570 0.00000 110 2PZ -0.00332 0.00000 0.00000 0.00000 -0.42359 111 3S 0.00000 0.33731 -0.30111 0.07857 0.00000 112 3PX 0.00000 -0.14922 0.33439 0.02387 0.00000 113 3PY 0.00000 0.42054 -1.42349 -0.33952 0.00000 114 3PZ -0.01021 0.00000 0.00000 0.00000 0.42064 115 4XX 0.00000 0.00233 0.04018 -0.06616 0.00000 116 4YY 0.00000 -0.09193 0.07323 -0.02620 0.00000 117 4ZZ 0.00000 0.00725 -0.04519 0.03417 0.00000 118 4XY 0.00000 0.00584 -0.00353 0.02622 0.00000 119 4XZ 0.00928 0.00000 0.00000 0.00000 0.03066 120 4YZ 0.00141 0.00000 0.00000 0.00000 0.02661 121 9 H 1S 0.00000 0.06668 0.20963 -0.20076 0.00000 122 2S 0.00000 -0.26295 -0.06633 0.19079 0.00000 123 10 H 1S 0.00000 0.09718 -0.06781 -0.27454 0.00000 124 2S 0.00000 -0.05239 0.08023 -0.05344 0.00000 125 11 H 1S 0.00000 0.10874 -0.00047 0.02497 0.00000 126 2S 0.00000 -0.25975 0.01082 -0.04029 0.00000 127 12 H 1S 0.00000 0.07840 0.16543 -0.20048 0.00000 128 2S 0.00000 -0.02706 -0.15463 -0.07182 0.00000 129 13 H 1S 0.00000 0.10318 -0.10978 -0.27423 0.00000 130 2S 0.00000 -0.24276 -0.01032 0.12138 0.00000 131 14 H 1S 0.00000 0.00640 -0.07529 -0.12119 0.00000 132 2S 0.00000 0.00523 -0.04963 -0.03534 0.00000 133 15 H 1S -0.33118 -0.06065 -0.01267 0.04831 -0.02481 134 2S -0.35342 -0.02370 -0.01605 0.00762 0.03368 135 16 H 1S 0.33118 -0.06065 -0.01267 0.04831 0.02481 136 2S 0.35342 -0.02370 -0.01605 0.00762 -0.03368 56 57 58 59 60 V V V V V Eigenvalues -- 0.60956 0.61830 0.61897 0.62392 0.64118 1 1 C 1S 0.00617 -0.00315 0.00000 0.00301 -0.00779 2 2S -0.02069 0.02197 0.00000 -0.00294 -0.03717 3 2PX -0.10380 -0.06174 0.00000 0.07908 0.13673 4 2PY 0.12621 0.00200 0.00000 -0.06203 -0.18171 5 2PZ 0.00000 0.00000 -0.33229 0.00000 0.00000 6 3S -0.03419 -0.05785 0.00000 -0.02752 0.06574 7 3PX 0.23513 0.16297 0.00000 -0.00632 -0.12493 8 3PY -0.19871 -0.01974 0.00000 0.20087 0.48221 9 3PZ 0.00000 0.00000 0.60972 0.00000 0.00000 10 4XX -0.02719 -0.01192 0.00000 0.01014 0.01921 11 4YY 0.06229 0.01490 0.00000 0.00465 -0.06508 12 4ZZ -0.03183 -0.00614 0.00000 -0.00363 0.03199 13 4XY 0.04466 0.00092 0.00000 0.02233 0.01926 14 4XZ 0.00000 0.00000 -0.00852 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.03407 0.00000 0.00000 16 2 O 1S -0.01529 0.00637 0.00000 0.00375 0.01183 17 2S 0.02964 -0.03948 0.00000 0.00708 -0.02371 18 2PX -0.04803 -0.04406 0.00000 0.07730 0.17168 19 2PY -0.11047 0.00566 0.00000 -0.04675 -0.19712 20 2PZ 0.00000 0.00000 0.05428 0.00000 0.00000 21 3S -0.02624 -0.03500 0.00000 -0.27829 -0.66671 22 3PX -0.03142 0.08910 0.00000 0.03903 0.24368 23 3PY 0.06245 0.11167 0.00000 0.10340 0.20911 24 3PZ 0.00000 0.00000 -0.08907 0.00000 0.00000 25 4XX 0.03188 0.00085 0.00000 0.00710 -0.00881 26 4YY -0.09833 -0.01051 0.00000 -0.03902 -0.07930 27 4ZZ 0.02939 -0.00031 0.00000 0.02610 0.03464 28 4XY -0.04896 -0.00907 0.00000 -0.00298 -0.01875 29 4XZ 0.00000 0.00000 -0.00735 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.00061 0.00000 0.00000 31 3 C 1S -0.02829 -0.00659 0.00000 -0.01349 -0.00184 32 2S -0.23713 -0.21306 0.00000 -0.14717 -0.09237 33 2PX -0.11167 0.13238 0.00000 -0.33951 0.01782 34 2PY -0.70370 0.02845 0.00000 -0.08301 -0.31672 35 2PZ 0.00000 0.00000 0.36363 0.00000 0.00000 36 3S 1.95491 0.26037 0.00000 0.30335 0.00305 37 3PX 0.45136 -0.07188 0.00000 0.09613 -1.63245 38 3PY -0.38174 0.15615 0.00000 0.45772 1.86813 39 3PZ 0.00000 0.00000 -0.26262 0.00000 0.00000 40 4XX -0.02698 -0.03084 0.00000 -0.05479 -0.04119 41 4YY 0.01372 -0.01912 0.00000 0.01034 0.03982 42 4ZZ -0.00228 0.00722 0.00000 0.01017 0.00271 43 4XY 0.02636 0.01821 0.00000 -0.01241 -0.00164 44 4XZ 0.00000 0.00000 -0.00008 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.02896 0.00000 0.00000 46 4 C 1S 0.05421 -0.02886 0.00000 0.01394 -0.01976 47 2S -0.19507 -0.09613 0.00000 0.26757 -0.22405 48 2PX 0.01664 -0.01031 0.00000 -0.34064 -0.28011 49 2PY 0.16778 0.00833 0.00000 -0.32751 -0.12100 50 2PZ 0.00000 0.00000 0.35530 0.00000 0.00000 51 3S -1.56507 -0.07126 0.00000 -0.15080 0.47507 52 3PX -0.31844 0.10544 0.00000 0.08087 -0.81882 53 3PY 1.43848 -0.04556 0.00000 -0.03074 -1.34927 54 3PZ 0.00000 0.00000 -0.44859 0.00000 0.00000 55 4XX 0.00889 -0.03913 0.00000 0.07296 -0.03170 56 4YY -0.02148 -0.04912 0.00000 0.01255 -0.06210 57 4ZZ -0.01125 0.02679 0.00000 -0.02189 0.02549 58 4XY 0.00160 -0.03102 0.00000 -0.01053 0.01505 59 4XZ 0.00000 0.00000 0.02050 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00366 0.00000 0.00000 61 5 C 1S -0.08063 -0.01128 0.00000 0.04626 -0.00970 62 2S 0.00509 0.23918 0.00000 0.44540 -0.07784 63 2PX 0.13439 0.15430 0.00000 0.01976 0.02401 64 2PY 0.04104 -0.47997 0.00000 -0.09343 -0.23984 65 2PZ 0.00000 0.00000 -0.37381 0.00000 0.00000 66 3S 2.01421 -0.38901 0.00000 -0.16055 0.01419 67 3PX 1.25838 -0.07223 0.00000 0.30722 0.36765 68 3PY 1.16836 0.74907 0.00000 -0.49968 -1.57548 69 3PZ 0.00000 0.00000 0.41118 0.00000 0.00000 70 4XX -0.06746 0.02591 0.00000 0.08881 -0.04626 71 4YY -0.00543 0.00304 0.00000 0.12692 0.01412 72 4ZZ 0.03719 -0.00057 0.00000 -0.06199 0.01019 73 4XY -0.02723 0.03688 0.00000 -0.00899 -0.00079 74 4XZ 0.00000 0.00000 -0.03334 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.02572 0.00000 0.00000 76 6 C 1S 0.05780 0.06686 0.00000 0.02951 0.00302 77 2S -0.10092 0.44304 0.00000 0.19863 0.03647 78 2PX 0.01308 0.15789 0.00000 -0.47509 0.18896 79 2PY -0.03773 -0.12256 0.00000 0.14912 -0.05474 80 2PZ 0.00000 0.00000 -0.62079 0.00000 0.00000 81 3S -1.71033 -0.44375 0.00000 -0.44752 -0.12728 82 3PX -1.28387 -0.40168 0.00000 1.13386 1.52863 83 3PY -1.29001 0.18911 0.00000 -0.57507 -0.60524 84 3PZ 0.00000 0.00000 0.66406 0.00000 0.00000 85 4XX 0.02426 0.11779 0.00000 0.06149 -0.01378 86 4YY -0.03027 0.12680 0.00000 0.03092 0.01475 87 4ZZ -0.00831 -0.07627 0.00000 -0.02778 0.00019 88 4XY -0.02163 -0.00939 0.00000 0.02342 -0.00681 89 4XZ 0.00000 0.00000 -0.00462 0.00000 0.00000 90 4YZ 0.00000 0.00000 -0.04692 0.00000 0.00000 91 7 C 1S -0.06463 0.02695 0.00000 -0.05854 -0.01492 92 2S 0.04900 0.43541 0.00000 -0.07136 0.30531 93 2PX -0.17563 -0.36549 0.00000 -0.18184 0.24696 94 2PY 0.00838 -0.28600 0.00000 -0.04842 0.36575 95 2PZ 0.00000 0.00000 -0.05061 0.00000 0.00000 96 3S 1.94986 -0.42244 0.00000 0.03775 -0.58802 97 3PX -1.34126 0.19331 0.00000 0.48767 0.99182 98 3PY 0.72348 0.28327 0.00000 0.64448 0.81040 99 3PZ 0.00000 0.00000 0.03665 0.00000 0.00000 100 4XX -0.00332 0.05569 0.00000 -0.07677 0.05004 101 4YY -0.03060 0.10167 0.00000 -0.06019 -0.01434 102 4ZZ 0.02420 -0.04220 0.00000 0.05106 0.00275 103 4XY 0.05488 -0.00912 0.00000 -0.02008 -0.02736 104 4XZ 0.00000 0.00000 0.03172 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.01394 0.00000 0.00000 106 8 C 1S 0.05140 -0.01993 0.00000 -0.00641 0.04812 107 2S -0.17196 0.12066 0.00000 -0.31894 0.22839 108 2PX 0.12958 0.01791 0.00000 0.05802 0.03426 109 2PY -0.07857 -0.28032 0.00000 0.30535 0.34308 110 2PZ 0.00000 0.00000 0.46019 0.00000 0.00000 111 3S -1.28870 -0.05543 0.00000 0.07106 0.15083 112 3PX 1.38386 -0.13939 0.00000 -0.13604 -0.90900 113 3PY -0.27913 0.15479 0.00000 0.09127 1.23999 114 3PZ 0.00000 0.00000 -0.51504 0.00000 0.00000 115 4XX -0.00095 0.02297 0.00000 -0.04289 0.09414 116 4YY -0.00283 -0.03818 0.00000 -0.05235 0.07171 117 4ZZ -0.01552 0.00919 0.00000 0.01942 -0.05212 118 4XY -0.03693 -0.01321 0.00000 0.01363 0.01241 119 4XZ 0.00000 0.00000 -0.02725 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00956 0.00000 0.00000 121 9 H 1S -0.07527 0.02251 0.00000 -0.10757 0.34894 122 2S -0.69416 0.00924 0.00000 0.00619 0.29203 123 10 H 1S -0.28183 0.29743 0.00000 -0.22406 0.07980 124 2S 0.79299 0.06592 0.00000 0.11056 0.04999 125 11 H 1S -0.02791 0.45573 0.00000 0.16972 0.02339 126 2S -0.60527 -0.01213 0.00000 -0.08927 -0.08710 127 12 H 1S -0.33038 0.08894 0.00000 0.32591 -0.09441 128 2S 0.77156 0.05441 0.00000 0.16719 0.13708 129 13 H 1S -0.05346 -0.07723 0.00000 0.11939 -0.24515 130 2S -0.59883 -0.00328 0.00000 0.04660 0.24482 131 14 H 1S 0.22457 0.02881 0.00000 -0.00327 -0.21698 132 2S -0.14863 -0.02322 0.00000 -0.13049 -0.10371 133 15 H 1S -0.12240 -0.03456 -0.05906 -0.04010 0.03918 134 2S 0.06674 -0.01094 -0.12847 0.04832 0.02109 135 16 H 1S -0.12240 -0.03456 0.05906 -0.04010 0.03918 136 2S 0.06674 -0.01094 0.12847 0.04832 0.02109 61 62 63 64 65 V V V V V Eigenvalues -- 0.66933 0.68577 0.74538 0.76023 0.83654 1 1 C 1S 0.00000 0.00000 -0.05561 0.00000 -0.01110 2 2S 0.00000 0.00000 -0.04985 0.00000 -0.12995 3 2PX 0.00000 0.00000 0.02868 0.00000 0.08150 4 2PY 0.00000 0.00000 -0.63711 0.00000 -0.25327 5 2PZ 0.19857 0.23603 0.00000 -0.07652 0.00000 6 3S 0.00000 0.00000 0.60167 0.00000 0.47713 7 3PX 0.00000 0.00000 0.24855 0.00000 -0.22253 8 3PY 0.00000 0.00000 1.74905 0.00000 0.73059 9 3PZ -0.23408 -0.47276 0.00000 -0.01428 0.00000 10 4XX 0.00000 0.00000 -0.05803 0.00000 -0.00309 11 4YY 0.00000 0.00000 -0.01073 0.00000 0.00979 12 4ZZ 0.00000 0.00000 0.00030 0.00000 -0.02054 13 4XY 0.00000 0.00000 0.06556 0.00000 0.04389 14 4XZ -0.02799 0.00128 0.00000 0.03858 0.00000 15 4YZ -0.00346 -0.03930 0.00000 -0.05423 0.00000 16 2 O 1S 0.00000 0.00000 0.01148 0.00000 -0.01087 17 2S 0.00000 0.00000 -0.16320 0.00000 -0.07482 18 2PX 0.00000 0.00000 -0.28184 0.00000 0.02099 19 2PY 0.00000 0.00000 -0.06581 0.00000 0.11225 20 2PZ 0.05559 -0.06453 0.00000 -0.03438 0.00000 21 3S 0.00000 0.00000 -0.32250 0.00000 0.91720 22 3PX 0.00000 0.00000 0.17026 0.00000 -0.21686 23 3PY 0.00000 0.00000 0.17127 0.00000 -0.49409 24 3PZ 0.02104 -0.02221 0.00000 -0.18172 0.00000 25 4XX 0.00000 0.00000 -0.02117 0.00000 -0.00634 26 4YY 0.00000 0.00000 -0.09636 0.00000 0.00282 27 4ZZ 0.00000 0.00000 -0.00566 0.00000 -0.04795 28 4XY 0.00000 0.00000 -0.04756 0.00000 -0.00985 29 4XZ 0.03745 0.01573 0.00000 -0.00683 0.00000 30 4YZ -0.00896 0.01245 0.00000 0.01142 0.00000 31 3 C 1S 0.00000 0.00000 0.00946 0.00000 -0.00919 32 2S 0.00000 0.00000 -0.16058 0.00000 -0.10738 33 2PX 0.00000 0.00000 -0.30345 0.00000 -0.01202 34 2PY 0.00000 0.00000 -0.08992 0.00000 0.13658 35 2PZ 0.15925 -0.58034 0.00000 -0.60671 0.00000 36 3S 0.00000 0.00000 -0.25845 0.00000 1.33191 37 3PX 0.00000 0.00000 1.59261 0.00000 0.06922 38 3PY 0.00000 0.00000 1.41419 0.00000 -2.51451 39 3PZ -0.28075 0.93483 0.00000 1.53663 0.00000 40 4XX 0.00000 0.00000 0.00585 0.00000 -0.03405 41 4YY 0.00000 0.00000 0.00174 0.00000 0.01778 42 4ZZ 0.00000 0.00000 -0.01704 0.00000 -0.00945 43 4XY 0.00000 0.00000 0.00526 0.00000 -0.02563 44 4XZ -0.02014 -0.00899 0.00000 -0.01172 0.00000 45 4YZ 0.01057 0.00117 0.00000 -0.02402 0.00000 46 4 C 1S 0.00000 0.00000 0.00629 0.00000 -0.01209 47 2S 0.00000 0.00000 0.17023 0.00000 -0.11652 48 2PX 0.00000 0.00000 0.19385 0.00000 -0.00803 49 2PY 0.00000 0.00000 0.33376 0.00000 -0.26011 50 2PZ 0.43039 0.26437 0.00000 0.47144 0.00000 51 3S 0.00000 0.00000 1.49482 0.00000 -1.33990 52 3PX 0.00000 0.00000 0.50505 0.00000 -0.23501 53 3PY 0.00000 0.00000 -1.44753 0.00000 2.02280 54 3PZ -0.70512 -0.45736 0.00000 -1.30878 0.00000 55 4XX 0.00000 0.00000 0.06939 0.00000 -0.02333 56 4YY 0.00000 0.00000 0.05103 0.00000 -0.05876 57 4ZZ 0.00000 0.00000 -0.03482 0.00000 0.02676 58 4XY 0.00000 0.00000 -0.00992 0.00000 0.02614 59 4XZ 0.01786 0.00154 0.00000 0.01468 0.00000 60 4YZ 0.00631 -0.02131 0.00000 -0.00951 0.00000 61 5 C 1S 0.00000 0.00000 -0.00860 0.00000 0.00254 62 2S 0.00000 0.00000 0.13491 0.00000 -0.10794 63 2PX 0.00000 0.00000 0.09283 0.00000 -0.19661 64 2PY 0.00000 0.00000 0.11131 0.00000 -0.13743 65 2PZ -0.61054 0.30265 0.00000 -0.36725 0.00000 66 3S 0.00000 0.00000 -1.49664 0.00000 2.49012 67 3PX 0.00000 0.00000 -0.75993 0.00000 1.60768 68 3PY 0.00000 0.00000 -0.45515 0.00000 0.92406 69 3PZ 0.99939 -0.52904 0.00000 1.07545 0.00000 70 4XX 0.00000 0.00000 0.01633 0.00000 0.01652 71 4YY 0.00000 0.00000 -0.05778 0.00000 0.03966 72 4ZZ 0.00000 0.00000 0.02097 0.00000 -0.02116 73 4XY 0.00000 0.00000 -0.01274 0.00000 -0.01624 74 4XZ -0.01530 0.00489 0.00000 0.00878 0.00000 75 4YZ 0.00442 0.01722 0.00000 -0.00199 0.00000 76 6 C 1S 0.00000 0.00000 -0.00481 0.00000 0.00410 77 2S 0.00000 0.00000 0.00261 0.00000 0.05013 78 2PX 0.00000 0.00000 0.03758 0.00000 0.14233 79 2PY 0.00000 0.00000 -0.08314 0.00000 0.41699 80 2PZ 0.16679 -0.58606 0.00000 0.38241 0.00000 81 3S 0.00000 0.00000 0.36807 0.00000 -1.98575 82 3PX 0.00000 0.00000 -0.06365 0.00000 -1.03024 83 3PY 0.00000 0.00000 0.67721 0.00000 -2.57728 84 3PZ -0.27367 1.08294 0.00000 -1.03112 0.00000 85 4XX 0.00000 0.00000 -0.01953 0.00000 -0.04236 86 4YY 0.00000 0.00000 0.03246 0.00000 -0.03794 87 4ZZ 0.00000 0.00000 -0.00387 0.00000 0.02385 88 4XY 0.00000 0.00000 0.00069 0.00000 -0.04194 89 4XZ 0.02462 0.00316 0.00000 0.00188 0.00000 90 4YZ -0.00457 -0.00484 0.00000 0.00760 0.00000 91 7 C 1S 0.00000 0.00000 0.00796 0.00000 -0.02147 92 2S 0.00000 0.00000 0.11353 0.00000 0.01265 93 2PX 0.00000 0.00000 0.08331 0.00000 0.45437 94 2PY 0.00000 0.00000 0.10077 0.00000 -0.48194 95 2PZ 0.43219 0.52543 0.00000 -0.32264 0.00000 96 3S 0.00000 0.00000 -1.00743 0.00000 2.92034 97 3PX 0.00000 0.00000 -0.13764 0.00000 -2.26441 98 3PY 0.00000 0.00000 -0.77197 0.00000 2.97544 99 3PZ -0.71453 -0.92758 0.00000 0.96925 0.00000 100 4XX 0.00000 0.00000 0.00631 0.00000 0.03324 101 4YY 0.00000 0.00000 0.01320 0.00000 0.05486 102 4ZZ 0.00000 0.00000 -0.00303 0.00000 -0.00628 103 4XY 0.00000 0.00000 -0.00939 0.00000 0.04755 104 4XZ -0.02050 0.00034 0.00000 -0.00927 0.00000 105 4YZ -0.00386 0.01681 0.00000 0.00369 0.00000 106 8 C 1S 0.00000 0.00000 -0.01081 0.00000 0.02299 107 2S 0.00000 0.00000 -0.08212 0.00000 -0.18701 108 2PX 0.00000 0.00000 0.02918 0.00000 -0.68097 109 2PY 0.00000 0.00000 -0.02239 0.00000 -0.25751 110 2PZ -0.58732 -0.01459 0.00000 0.36390 0.00000 111 3S 0.00000 0.00000 0.62446 0.00000 -2.61525 112 3PX 0.00000 0.00000 -0.96128 0.00000 3.70187 113 3PY 0.00000 0.00000 -0.65791 0.00000 1.24143 114 3PZ 0.97950 0.00237 0.00000 -1.13074 0.00000 115 4XX 0.00000 0.00000 -0.02908 0.00000 -0.01009 116 4YY 0.00000 0.00000 -0.00830 0.00000 -0.08814 117 4ZZ 0.00000 0.00000 0.00555 0.00000 -0.00201 118 4XY 0.00000 0.00000 0.03265 0.00000 -0.01401 119 4XZ 0.01665 -0.00466 0.00000 -0.01467 0.00000 120 4YZ -0.00537 -0.02297 0.00000 -0.00184 0.00000 121 9 H 1S 0.00000 0.00000 -0.03381 0.00000 0.21520 122 2S 0.00000 0.00000 0.78078 0.00000 -1.98797 123 10 H 1S 0.00000 0.00000 0.11299 0.00000 -0.26777 124 2S 0.00000 0.00000 -0.17346 0.00000 1.91357 125 11 H 1S 0.00000 0.00000 0.04913 0.00000 0.01560 126 2S 0.00000 0.00000 0.17019 0.00000 -1.16629 127 12 H 1S 0.00000 0.00000 0.01686 0.00000 -0.04383 128 2S 0.00000 0.00000 -0.28219 0.00000 0.63218 129 13 H 1S 0.00000 0.00000 0.20283 0.00000 -0.12676 130 2S 0.00000 0.00000 0.49420 0.00000 -0.57515 131 14 H 1S 0.00000 0.00000 -0.27538 0.00000 -0.05367 132 2S 0.00000 0.00000 -1.15209 0.00000 -0.58083 133 15 H 1S -0.08717 0.03942 -0.34611 0.18763 -0.12918 134 2S 0.11825 0.11216 0.23661 -0.19010 0.24593 135 16 H 1S 0.08717 -0.03942 -0.34611 -0.18763 -0.12918 136 2S -0.11825 -0.11216 0.23661 0.19010 0.24593 66 67 68 69 70 V V V V V Eigenvalues -- 0.84315 0.84731 0.85267 0.85887 0.87021 1 1 C 1S -0.01079 -0.03909 -0.02013 0.00000 0.00049 2 2S 0.12173 -0.00989 -0.12488 0.00000 0.25506 3 2PX 0.06923 -0.17636 -0.02064 0.00000 0.12974 4 2PY -0.03704 0.61527 0.09687 0.00000 -0.06334 5 2PZ 0.00000 0.00000 0.00000 0.76371 0.00000 6 3S -0.16272 0.11271 0.41793 0.00000 -0.51839 7 3PX -0.08989 0.61102 0.05651 0.00000 -0.21742 8 3PY 0.07625 -1.06119 -0.00411 0.00000 0.06149 9 3PZ 0.00000 0.00000 0.00000 -1.37973 0.00000 10 4XX 0.01314 0.02180 0.00682 0.00000 0.03306 11 4YY -0.00687 -0.14572 -0.05254 0.00000 0.01247 12 4ZZ 0.00233 0.07337 0.01299 0.00000 -0.00458 13 4XY -0.00552 -0.04868 0.01815 0.00000 -0.00724 14 4XZ 0.00000 0.00000 0.00000 -0.16976 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.09702 0.00000 16 2 O 1S 0.00060 0.01297 -0.00544 0.00000 0.00201 17 2S -0.04022 -0.16179 -0.15177 0.00000 0.01009 18 2PX 0.00653 -0.04432 0.02105 0.00000 0.07479 19 2PY -0.04371 -0.38239 -0.02011 0.00000 -0.01821 20 2PZ 0.00000 0.00000 0.00000 -0.18915 0.00000 21 3S 0.21947 -0.23091 0.66822 0.00000 0.03769 22 3PX -0.00998 0.19888 -0.12370 0.00000 -0.05183 23 3PY 0.00503 0.78277 -0.17147 0.00000 -0.00771 24 3PZ 0.00000 0.00000 0.00000 0.26490 0.00000 25 4XX -0.00256 -0.07724 -0.04333 0.00000 0.01810 26 4YY -0.00794 -0.06321 -0.03891 0.00000 -0.00916 27 4ZZ -0.01718 -0.02260 -0.04802 0.00000 0.00627 28 4XY 0.00350 0.01299 -0.00136 0.00000 0.02815 29 4XZ 0.00000 0.00000 0.00000 0.08543 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.02046 0.00000 31 3 C 1S 0.00192 0.02452 -0.00825 0.00000 -0.00565 32 2S -0.07043 -0.10130 -0.13376 0.00000 -0.09509 33 2PX -0.05443 0.05416 -0.03663 0.00000 -0.05983 34 2PY 0.07320 -0.08872 0.01772 0.00000 0.04723 35 2PZ 0.00000 0.00000 0.00000 -0.03208 0.00000 36 3S 0.91573 0.87155 0.19889 0.00000 0.43950 37 3PX 0.00415 -0.66713 -0.09249 0.00000 0.31214 38 3PY -0.76628 1.04959 -1.20209 0.00000 -0.46783 39 3PZ 0.00000 0.00000 0.00000 0.18799 0.00000 40 4XX 0.02754 0.02107 -0.02663 0.00000 -0.00547 41 4YY -0.01160 0.08403 0.01827 0.00000 -0.01237 42 4ZZ -0.00875 -0.02435 -0.00570 0.00000 0.00337 43 4XY 0.05005 0.06389 0.03859 0.00000 0.01309 44 4XZ 0.00000 0.00000 0.00000 0.00757 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01777 0.00000 46 4 C 1S 0.02016 0.00696 0.02247 0.00000 0.02431 47 2S -0.04689 0.23496 -0.12550 0.00000 -0.44531 48 2PX 0.33327 0.09462 0.15610 0.00000 0.29780 49 2PY -0.43263 0.19894 -0.40337 0.00000 -0.48817 50 2PZ 0.00000 0.00000 0.00000 0.01938 0.00000 51 3S -1.49462 -0.73979 -0.36334 0.00000 0.56205 52 3PX -1.52094 -0.60232 -0.35391 0.00000 -0.61973 53 3PY 2.41168 -0.94195 1.75320 0.00000 1.59237 54 3PZ 0.00000 0.00000 0.00000 -0.11952 0.00000 55 4XX 0.01714 0.01445 -0.00708 0.00000 -0.01773 56 4YY -0.07062 0.03026 0.01007 0.00000 0.00350 57 4ZZ -0.00224 -0.00616 -0.02905 0.00000 -0.04944 58 4XY -0.02254 -0.02860 -0.05317 0.00000 -0.10359 59 4XZ 0.00000 0.00000 0.00000 -0.00116 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00828 0.00000 61 5 C 1S -0.03508 -0.00070 -0.00736 0.00000 0.01823 62 2S 0.07886 0.13152 0.06471 0.00000 -0.28988 63 2PX -0.79007 -0.04381 -0.01862 0.00000 0.35166 64 2PY -0.15299 0.05716 -0.09350 0.00000 -0.03594 65 2PZ 0.00000 0.00000 0.00000 -0.05038 0.00000 66 3S 1.98942 -0.49611 0.08242 0.00000 0.76083 67 3PX 3.57042 0.34902 -0.26969 0.00000 -0.74566 68 3PY 0.81231 -0.28039 0.83319 0.00000 0.71830 69 3PZ 0.00000 0.00000 0.00000 0.16889 0.00000 70 4XX -0.03726 0.04482 -0.07528 0.00000 0.06365 71 4YY 0.08500 -0.01850 0.05569 0.00000 -0.04595 72 4ZZ 0.01994 -0.00431 0.01618 0.00000 -0.04256 73 4XY -0.01333 -0.01468 0.04687 0.00000 0.06618 74 4XZ 0.00000 0.00000 0.00000 -0.00826 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00036 0.00000 76 6 C 1S 0.01162 0.00749 -0.03897 0.00000 -0.00551 77 2S 0.01225 0.03592 0.19378 0.00000 0.09530 78 2PX 0.15093 0.08301 -0.20542 0.00000 0.10089 79 2PY 0.37298 0.14288 -0.67591 0.00000 -0.11894 80 2PZ 0.00000 0.00000 0.00000 0.05179 0.00000 81 3S -1.37302 -0.63661 0.76904 0.00000 -0.28924 82 3PX -0.49041 -0.44364 0.78340 0.00000 -0.88254 83 3PY -2.02181 -0.69081 2.28292 0.00000 0.43867 84 3PZ 0.00000 0.00000 0.00000 -0.22152 0.00000 85 4XX -0.00076 -0.01811 0.09221 0.00000 -0.00389 86 4YY -0.03944 0.01042 -0.09671 0.00000 0.00237 87 4ZZ 0.00184 -0.00313 0.04899 0.00000 0.01109 88 4XY 0.05900 -0.00550 -0.06363 0.00000 -0.03565 89 4XZ 0.00000 0.00000 0.00000 0.00405 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00619 0.00000 91 7 C 1S 0.02254 -0.00989 0.01107 0.00000 -0.01815 92 2S -0.05386 -0.00159 -0.05245 0.00000 0.40281 93 2PX -0.13350 0.16575 -0.23742 0.00000 0.37546 94 2PY 0.17715 -0.26421 0.16626 0.00000 -0.19873 95 2PZ 0.00000 0.00000 0.00000 -0.13604 0.00000 96 3S 0.60161 0.33940 -0.13561 0.00000 -0.60447 97 3PX 0.05463 -0.76594 1.32534 0.00000 -1.24912 98 3PY -0.35807 0.63905 -0.39833 0.00000 0.13268 99 3PZ 0.00000 0.00000 0.00000 0.41065 0.00000 100 4XX 0.05933 0.01178 -0.06042 0.00000 0.03374 101 4YY -0.01570 -0.02131 0.04212 0.00000 -0.02652 102 4ZZ -0.03324 0.01422 -0.00648 0.00000 0.04366 103 4XY -0.05207 0.03977 0.00899 0.00000 0.09333 104 4XZ 0.00000 0.00000 0.00000 0.00366 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.01326 0.00000 106 8 C 1S -0.02275 -0.00721 0.01752 0.00000 -0.01583 107 2S 0.01636 -0.09993 -0.26900 0.00000 0.32951 108 2PX 0.26709 -0.01284 -0.31648 0.00000 0.37817 109 2PY 0.05587 -0.05619 -0.20718 0.00000 0.15004 110 2PZ 0.00000 0.00000 0.00000 0.28359 0.00000 111 3S -0.46162 0.52091 -0.02086 0.00000 -0.84303 112 3PX -0.63938 -0.06868 0.92622 0.00000 -0.65328 113 3PY -0.33398 0.19299 0.71839 0.00000 -0.64055 114 3PZ 0.00000 0.00000 0.00000 -0.57692 0.00000 115 4XX -0.05456 -0.03349 0.03970 0.00000 -0.08394 116 4YY 0.02087 -0.00298 -0.04665 0.00000 0.07491 117 4ZZ 0.03024 0.01548 -0.03191 0.00000 0.04659 118 4XY 0.00803 -0.02111 0.05291 0.00000 -0.02226 119 4XZ 0.00000 0.00000 0.00000 -0.00141 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.01601 0.00000 121 9 H 1S -0.25166 -0.05923 0.22707 0.00000 -0.30044 122 2S 0.77298 -0.02052 -0.96071 0.00000 1.05110 123 10 H 1S 0.23764 -0.18270 0.11608 0.00000 -0.30270 124 2S -0.58177 0.73365 -0.73485 0.00000 1.10542 125 11 H 1S 0.13294 0.09693 -0.51553 0.00000 -0.08602 126 2S -1.08190 -0.45232 1.94561 0.00000 0.23684 127 12 H 1S -0.42509 0.03811 -0.11792 0.00000 0.27442 128 2S 2.22340 0.13938 0.13960 0.00000 -0.88630 129 13 H 1S 0.21200 0.06943 0.24942 0.00000 0.36616 130 2S -1.54804 0.20497 -1.17235 0.00000 -1.55870 131 14 H 1S -0.09836 -0.82604 -0.31354 0.00000 0.01501 132 2S 0.05848 1.33991 0.14952 0.00000 0.06706 133 15 H 1S -0.05863 0.08281 -0.04444 -0.66430 -0.06384 134 2S 0.07382 -0.66073 -0.09650 1.47807 0.19788 135 16 H 1S -0.05863 0.08281 -0.04444 0.66430 -0.06384 136 2S 0.07382 -0.66073 -0.09650 -1.47807 0.19788 71 72 73 74 75 V V V V V Eigenvalues -- 0.91324 0.92227 0.93970 0.94966 0.96951 1 1 C 1S 0.02406 -0.00387 0.01492 -0.02381 0.01239 2 2S -0.05250 0.41381 -1.26619 0.15774 -0.16197 3 2PX -0.12880 0.09140 -0.41006 0.15954 -0.11296 4 2PY 0.04166 0.15608 -0.09821 0.03275 0.07214 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.16437 -0.90562 2.93652 -0.42207 0.62263 7 3PX 0.23000 -0.27278 0.71641 -0.10984 -0.02125 8 3PY -0.18736 -0.07462 0.20651 -0.15810 0.36787 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04444 0.02652 -0.08929 0.01050 -0.00868 11 4YY -0.02099 -0.05017 -0.04288 0.03371 -0.07315 12 4ZZ 0.05701 0.07764 -0.02102 -0.05061 0.08655 13 4XY -0.01646 0.02721 -0.00999 -0.01035 0.03297 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00948 -0.01368 0.00658 0.00086 -0.00698 17 2S 0.27739 0.17132 -0.19785 -0.12493 0.20694 18 2PX -0.18132 -0.12077 0.11389 -0.02104 -0.07142 19 2PY 0.12021 0.14643 -0.12474 -0.05212 0.09567 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -1.17205 0.19975 -0.14362 0.16051 0.11029 22 3PX 0.51880 0.09590 -0.28210 0.19967 -0.47347 23 3PY 0.21235 -0.53230 0.38583 0.11761 -0.41901 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.07864 0.06994 -0.09186 -0.05150 0.08288 26 4YY 0.02193 0.03620 -0.08109 -0.03032 0.08485 27 4ZZ 0.15801 0.05294 -0.01442 -0.02771 0.02280 28 4XY 0.01319 0.03261 -0.03477 -0.00802 0.04270 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.01175 -0.02618 0.00215 0.00346 0.00187 32 2S -0.85244 -0.33448 -0.12966 0.10290 0.09841 33 2PX 0.13642 0.00411 -0.21815 0.13159 -0.51539 34 2PY -0.02138 -0.12135 0.00772 -0.02010 0.08858 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 3.84316 0.61229 0.83994 0.16007 -2.02461 37 3PX -1.26731 -0.40434 1.20312 -1.75551 3.90476 38 3PY 0.95768 -0.96453 0.12076 0.48674 -1.44718 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.01269 -0.04227 0.01639 0.01420 -0.04722 41 4YY -0.05091 -0.09042 0.04093 0.03652 -0.04134 42 4ZZ -0.00267 0.03324 -0.02381 -0.01905 0.03967 43 4XY -0.03602 -0.03667 0.03545 0.01230 -0.04075 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00189 -0.00538 0.00620 -0.00263 -0.01487 47 2S -0.30725 -0.40665 -0.09890 -0.37754 -0.32733 48 2PX 0.40697 0.14243 0.20552 0.20324 -0.43422 49 2PY 0.19939 -0.18409 -0.22528 0.02501 0.03127 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.80006 0.47650 0.80912 1.24405 2.06506 52 3PX -2.53054 -0.42100 -0.20770 -1.85286 3.17744 53 3PY -1.92160 0.55219 0.49101 -1.19485 1.57874 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.10140 -0.06434 0.02822 -0.05795 0.04718 56 4YY 0.03252 -0.00871 -0.00282 -0.00261 -0.10030 57 4ZZ 0.00715 -0.00186 -0.03614 -0.00053 0.03105 58 4XY 0.02227 -0.00491 -0.04391 0.02275 0.06127 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00491 0.00498 -0.00185 -0.00844 -0.02162 62 2S 0.48371 -0.25412 -0.35841 -0.54426 -0.69496 63 2PX -0.29152 0.43758 0.15088 -0.02937 -0.00411 64 2PY 0.41075 0.18071 -0.01323 0.45820 0.03404 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -1.75109 0.87082 0.95737 2.05954 2.92044 67 3PX 1.14915 -0.67413 -0.10103 0.72210 -0.47083 68 3PY -2.68102 -0.26862 -0.06168 -3.54627 0.78284 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.06908 0.05936 0.00769 -0.04134 -0.13769 71 4YY -0.00076 -0.05127 -0.04255 -0.03197 0.00760 72 4ZZ 0.00915 -0.03989 -0.01869 -0.00098 0.02691 73 4XY -0.04377 0.01683 0.02008 -0.06364 -0.06495 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00038 0.00800 -0.00392 -0.00231 0.00638 77 2S 0.65118 -0.13846 -0.36791 -0.20574 0.27100 78 2PX -0.18563 0.15333 0.01444 -0.60096 -0.23458 79 2PY -0.08647 0.38842 0.20426 0.22759 0.04613 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -2.73921 0.15475 0.79777 0.54919 -0.14838 82 3PX 1.03122 -0.47353 0.26020 4.39163 0.67689 83 3PY -0.21623 -0.57390 -0.45352 -1.50674 -0.12587 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.03005 -0.05041 -0.03662 0.03968 0.05798 86 4YY 0.03791 0.07303 -0.00671 -0.06789 -0.01145 87 4ZZ 0.01569 -0.04056 -0.01521 -0.00194 -0.00058 88 4XY 0.03204 0.05111 0.02232 0.08046 0.02594 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00271 0.00495 0.00486 0.00430 0.02207 92 2S 0.44645 -0.26264 -0.05856 0.32322 0.86149 93 2PX 0.23117 -0.22852 -0.10279 -0.42939 0.00895 94 2PY -0.04665 0.46356 -0.02325 -0.39277 0.03495 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -1.60889 1.03873 -0.39542 -1.53279 -2.68239 97 3PX -0.83589 0.07244 0.20022 3.03773 -0.15530 98 3PY -0.08216 -0.98118 0.11768 2.80343 -0.48855 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.04006 0.01336 -0.01786 -0.05343 0.06754 101 4YY 0.01453 -0.00625 0.02272 0.09656 0.07486 102 4ZZ 0.00816 -0.04166 -0.01660 -0.00349 -0.01359 103 4XY -0.02351 -0.06084 -0.04291 -0.04163 -0.02123 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00222 -0.00289 -0.00253 0.00877 0.00231 107 2S -0.09027 -0.47473 0.16960 0.58331 0.00468 108 2PX -0.17846 -0.23818 -0.14392 0.00467 0.12876 109 2PY 0.25807 -0.06713 0.02488 -0.18111 0.04156 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.94528 0.93384 -0.96048 -1.94424 -1.33508 112 3PX 0.38040 0.79481 -0.01764 -0.31007 0.14975 113 3PY -0.95536 0.02833 -0.68850 2.26657 -1.71052 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.02235 -0.05109 0.03378 0.11711 -0.05577 116 4YY 0.00976 -0.01917 -0.01849 -0.01487 0.03989 117 4ZZ -0.00003 -0.00931 -0.00038 -0.01872 0.01354 118 4XY 0.02551 0.02389 0.03522 -0.02056 0.06024 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.10334 0.02949 0.13639 0.12499 -0.31638 122 2S -0.24194 -0.67272 0.18260 -0.05338 0.59293 123 10 H 1S -0.04834 0.27204 0.15319 0.05514 0.01104 124 2S 0.53873 -1.00108 -0.19698 0.12485 0.23821 125 11 H 1S -0.05004 0.23808 0.15736 0.04041 -0.09727 126 2S 0.48319 -0.82676 -0.53585 -0.14076 0.20711 127 12 H 1S -0.00786 0.27764 0.12794 0.02229 -0.22937 128 2S 0.60186 -0.95950 -0.40140 -0.28374 -0.26658 129 13 H 1S 0.08141 0.05732 0.25401 0.03448 -0.15509 130 2S -0.24512 -0.57685 -0.69576 -0.36825 0.54614 131 14 H 1S 0.17430 -0.32523 0.26709 -0.07242 -0.27781 132 2S 0.12674 0.59625 -0.96779 0.15083 -0.03404 133 15 H 1S 0.25799 0.01338 0.34705 -0.25932 0.21608 134 2S -0.22961 0.21998 -1.06158 0.28579 -0.32394 135 16 H 1S 0.25799 0.01338 0.34705 -0.25932 0.21608 136 2S -0.22961 0.21998 -1.06158 0.28579 -0.32394 76 77 78 79 80 V V V V V Eigenvalues -- 1.02787 1.04863 1.04969 1.09978 1.10849 1 1 C 1S -0.01379 0.00000 0.00390 -0.03552 0.00277 2 2S -0.55501 0.00000 -0.13758 -0.65756 0.11819 3 2PX -0.03808 0.00000 0.01105 0.05346 0.03456 4 2PY -0.38541 0.00000 -0.04486 0.08088 -0.12640 5 2PZ 0.00000 -0.02896 0.00000 0.00000 0.00000 6 3S 1.74280 0.00000 0.38722 1.63843 -0.41866 7 3PX -0.13812 0.00000 -0.15298 -0.06553 0.13444 8 3PY 0.95403 0.00000 0.64346 0.04204 -0.05830 9 3PZ 0.00000 -0.57626 0.00000 0.00000 0.00000 10 4XX -0.01617 0.00000 -0.04332 -0.04832 0.01547 11 4YY -0.04081 0.00000 -0.10052 -0.04185 0.06048 12 4ZZ -0.00450 0.00000 0.13361 -0.01181 -0.07938 13 4XY -0.04625 0.00000 0.03876 0.00642 -0.10069 14 4XZ 0.00000 0.01946 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.11265 0.00000 0.00000 0.00000 16 2 O 1S -0.01187 0.00000 0.00061 0.00139 0.00329 17 2S 0.13054 0.00000 0.24772 0.05221 0.10969 18 2PX 0.07090 0.00000 -0.18133 -0.13234 -0.03186 19 2PY -0.18286 0.00000 0.35621 0.10797 -0.36208 20 2PZ 0.00000 -0.88786 0.00000 0.00000 0.00000 21 3S 0.35724 0.00000 -0.61828 -0.15202 0.02088 22 3PX -0.05770 0.00000 0.41720 -0.05502 0.19744 23 3PY -0.36561 0.00000 -0.70751 -0.29752 0.72083 24 3PZ 0.00000 1.36463 0.00000 0.00000 0.00000 25 4XX 0.01038 0.00000 0.07560 -0.01536 -0.00898 26 4YY 0.11771 0.00000 0.02554 0.03314 0.07970 27 4ZZ -0.04254 0.00000 0.14617 0.04695 0.00334 28 4XY -0.01217 0.00000 0.01618 0.04404 0.03378 29 4XZ 0.00000 -0.06104 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.01185 0.00000 0.00000 0.00000 31 3 C 1S 0.00504 0.00000 -0.01564 0.01085 -0.02218 32 2S 0.29522 0.00000 -0.37945 0.25154 -0.71584 33 2PX 0.32809 0.00000 0.08971 -0.22894 0.06200 34 2PY -0.05193 0.00000 -0.17589 0.00579 0.37736 35 2PZ 0.00000 0.15684 0.00000 0.00000 0.00000 36 3S -2.71170 0.00000 -0.55007 -1.07995 2.00142 37 3PX -2.85927 0.00000 -1.55152 1.03708 -0.17867 38 3PY 0.06751 0.00000 0.91763 -0.36233 -1.14861 39 3PZ 0.00000 -0.75637 0.00000 0.00000 0.00000 40 4XX -0.01526 0.00000 -0.01820 -0.02288 -0.11694 41 4YY -0.04089 0.00000 -0.10913 0.04118 0.04413 42 4ZZ 0.04912 0.00000 0.03472 -0.00770 0.03959 43 4XY 0.07799 0.00000 -0.01350 -0.07290 0.01435 44 4XZ 0.00000 -0.01328 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.10120 0.00000 0.00000 0.00000 46 4 C 1S -0.00284 0.00000 0.01532 -0.03186 0.00553 47 2S -0.31367 0.00000 0.46120 -1.00792 -0.09531 48 2PX 0.09228 0.00000 -0.01801 -0.16934 -0.19233 49 2PY 0.09086 0.00000 -0.05077 0.06040 0.24383 50 2PZ 0.00000 0.06378 0.00000 0.00000 0.00000 51 3S 0.55311 0.00000 -1.84066 2.83772 -1.80445 52 3PX -1.30818 0.00000 -0.24141 0.60141 0.96306 53 3PY -0.53286 0.00000 -0.27645 -0.17002 -0.04092 54 3PZ 0.00000 0.12823 0.00000 0.00000 0.00000 55 4XX -0.05481 0.00000 0.00216 -0.06464 -0.08231 56 4YY 0.01409 0.00000 0.06174 -0.08834 0.01273 57 4ZZ 0.00190 0.00000 -0.00087 0.03116 0.04540 58 4XY 0.04469 0.00000 -0.01624 0.03840 -0.06159 59 4XZ 0.00000 -0.05099 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.05801 0.00000 0.00000 0.00000 61 5 C 1S 0.00199 0.00000 0.01517 0.02027 0.00650 62 2S 0.27342 0.00000 0.44451 0.39774 0.34488 63 2PX 0.16937 0.00000 0.05287 -0.24319 0.06831 64 2PY 0.29848 0.00000 -0.16166 0.00091 -0.03416 65 2PZ 0.00000 -0.04471 0.00000 0.00000 0.00000 66 3S 0.22223 0.00000 -1.16529 -2.61511 -0.75306 67 3PX -0.09054 0.00000 -0.42767 0.59350 -0.29281 68 3PY -1.96957 0.00000 0.72555 0.39801 1.90129 69 3PZ 0.00000 0.02377 0.00000 0.00000 0.00000 70 4XX 0.03044 0.00000 0.00639 0.08996 0.03518 71 4YY 0.03167 0.00000 0.05204 -0.05404 0.00907 72 4ZZ -0.02006 0.00000 0.00398 0.01797 0.00002 73 4XY -0.05700 0.00000 0.04311 -0.00528 -0.00681 74 4XZ 0.00000 -0.03566 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00627 0.00000 0.00000 0.00000 76 6 C 1S 0.01495 0.00000 -0.03138 0.00903 -0.01858 77 2S 0.55293 0.00000 -0.92693 0.19628 -0.31152 78 2PX -0.03631 0.00000 0.02187 0.10111 0.10578 79 2PY 0.09136 0.00000 0.06439 -0.08816 0.30537 80 2PZ 0.00000 -0.02319 0.00000 0.00000 0.00000 81 3S -1.06071 0.00000 4.33687 -0.87745 2.78087 82 3PX 1.40921 0.00000 0.74522 -1.77200 -1.18492 83 3PY -0.84201 0.00000 -0.21054 0.77113 -0.83411 84 3PZ 0.00000 0.08406 0.00000 0.00000 0.00000 85 4XX 0.03918 0.00000 -0.00008 -0.01484 0.06337 86 4YY 0.04208 0.00000 -0.13139 0.04268 -0.09323 87 4ZZ -0.00637 0.00000 0.01621 -0.00114 -0.01928 88 4XY -0.00488 0.00000 -0.06824 -0.00411 -0.05429 89 4XZ 0.00000 -0.02760 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.02525 0.00000 0.00000 0.00000 91 7 C 1S -0.01494 0.00000 0.00123 -0.02525 0.00365 92 2S -0.35983 0.00000 -0.02488 -0.64795 0.45468 93 2PX -0.07221 0.00000 -0.16230 -0.14301 -0.23309 94 2PY 0.00558 0.00000 -0.29536 0.13855 0.25449 95 2PZ 0.00000 -0.01618 0.00000 0.00000 0.00000 96 3S 2.09745 0.00000 0.14853 3.32070 0.44482 97 3PX 1.72279 0.00000 2.31619 -0.07606 0.97177 98 3PY 1.44082 0.00000 1.98289 -1.04193 0.01723 99 3PZ 0.00000 -0.09134 0.00000 0.00000 0.00000 100 4XX -0.01025 0.00000 -0.07105 -0.04340 0.04289 101 4YY -0.04261 0.00000 0.03534 -0.02542 0.04914 102 4ZZ 0.01173 0.00000 0.03060 -0.01498 -0.03536 103 4XY 0.06769 0.00000 0.04587 0.09618 0.03561 104 4XZ 0.00000 0.04801 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00838 0.00000 0.00000 0.00000 106 8 C 1S -0.01684 0.00000 0.00744 0.02373 0.01925 107 2S -0.56797 0.00000 0.46666 0.89593 0.25421 108 2PX 0.39927 0.00000 0.28071 -0.08168 -0.05366 109 2PY -0.42784 0.00000 -0.28195 -0.03940 0.08519 110 2PZ 0.00000 -0.02502 0.00000 0.00000 0.00000 111 3S 0.81648 0.00000 -1.78212 -2.07637 -1.69206 112 3PX -1.44267 0.00000 -1.62783 0.33211 0.63418 113 3PY 3.91179 0.00000 2.50235 0.11505 0.33145 114 3PZ 0.00000 0.33855 0.00000 0.00000 0.00000 115 4XX -0.10503 0.00000 0.02265 0.06799 0.01972 116 4YY -0.03703 0.00000 0.01124 0.07877 -0.00213 117 4ZZ 0.05921 0.00000 0.03479 -0.03107 0.00030 118 4XY -0.06495 0.00000 -0.00545 -0.01165 0.07553 119 4XZ 0.00000 0.09581 0.00000 0.00000 0.00000 120 4YZ 0.00000 -0.04785 0.00000 0.00000 0.00000 121 9 H 1S -0.23381 0.00000 0.02491 -0.10449 0.08331 122 2S 0.74412 0.00000 1.24285 0.32161 -0.28358 123 10 H 1S -0.08774 0.00000 -0.02049 -0.38058 -0.14323 124 2S -0.19661 0.00000 0.13019 -0.70576 -0.31085 125 11 H 1S -0.09015 0.00000 -0.24169 0.09207 -0.45164 126 2S 0.09679 0.00000 -0.40877 0.18336 -0.77477 127 12 H 1S -0.11244 0.00000 -0.01388 0.32014 0.10283 128 2S -0.23998 0.00000 0.13358 0.60202 0.13051 129 13 H 1S -0.26254 0.00000 -0.00768 -0.10946 0.26470 130 2S -0.24135 0.00000 0.29072 -0.09552 0.47032 131 14 H 1S -0.01673 0.00000 -0.22661 -0.21195 0.17761 132 2S -0.96007 0.00000 -0.14859 -0.24288 -0.10443 133 15 H 1S 0.12292 0.18400 0.21457 -0.13178 -0.04921 134 2S -0.33176 0.07754 -0.22314 -0.31894 0.13144 135 16 H 1S 0.12292 -0.18400 0.21457 -0.13178 -0.04921 136 2S -0.33176 -0.07754 -0.22314 -0.31894 0.13144 81 82 83 84 85 V V V V V Eigenvalues -- 1.17742 1.20841 1.25603 1.29193 1.32720 1 1 C 1S 0.00303 -0.00932 0.00000 0.09013 0.02807 2 2S 0.01599 -0.06463 0.00000 1.26482 0.34012 3 2PX -0.04079 -0.01725 0.00000 -0.16505 0.13063 4 2PY -0.07917 0.22857 0.00000 -0.17061 -0.13699 5 2PZ 0.00000 0.00000 -0.01460 0.00000 0.00000 6 3S 0.16563 0.06765 0.00000 -2.84741 -1.57387 7 3PX -0.03062 0.04081 0.00000 0.15702 0.46046 8 3PY 0.09570 -0.50303 0.00000 0.85018 0.32791 9 3PZ 0.00000 0.00000 -0.06888 0.00000 0.00000 10 4XX 0.03325 -0.03579 0.00000 0.02885 -0.00369 11 4YY 0.00424 0.05411 0.00000 0.02959 0.05709 12 4ZZ -0.02287 -0.03081 0.00000 0.12805 -0.05944 13 4XY -0.00565 0.04268 0.00000 0.16797 -0.25028 14 4XZ 0.00000 0.00000 -0.02371 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.08111 0.00000 0.00000 16 2 O 1S -0.00721 -0.01164 0.00000 -0.00515 0.01341 17 2S 0.01657 -0.14760 0.00000 -0.09485 0.46091 18 2PX 0.13152 -0.11516 0.00000 0.24828 -0.38862 19 2PY -0.13780 -0.04071 0.00000 -0.12506 -0.36964 20 2PZ 0.00000 0.00000 -0.06787 0.00000 0.00000 21 3S 0.21668 0.79493 0.00000 0.52070 -1.02980 22 3PX -0.22762 -0.47721 0.00000 -0.55897 1.18821 23 3PY 0.01570 0.07749 0.00000 0.39608 1.24703 24 3PZ 0.00000 0.00000 0.11102 0.00000 0.00000 25 4XX 0.02840 -0.04104 0.00000 0.11742 0.03215 26 4YY -0.00586 0.02132 0.00000 -0.05006 0.19506 27 4ZZ -0.04934 -0.10260 0.00000 -0.16486 0.10751 28 4XY 0.00002 -0.06533 0.00000 -0.14455 0.10839 29 4XZ 0.00000 0.00000 0.08762 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.02407 0.00000 0.00000 31 3 C 1S -0.01074 -0.00053 0.00000 -0.00525 -0.00600 32 2S 0.24083 -0.00996 0.00000 -0.12721 -0.26464 33 2PX -0.00127 -0.32303 0.00000 -0.39960 -0.12728 34 2PY -0.21351 0.21260 0.00000 0.05084 -0.07446 35 2PZ 0.00000 0.00000 0.01494 0.00000 0.00000 36 3S 1.76639 0.54924 0.00000 -0.37036 2.44222 37 3PX -0.90006 4.46076 0.00000 2.86832 1.01464 38 3PY -0.71028 -2.60138 0.00000 -0.04728 0.23289 39 3PZ 0.00000 0.00000 -0.06336 0.00000 0.00000 40 4XX 0.06497 0.01614 0.00000 0.01947 -0.07055 41 4YY 0.00014 0.00828 0.00000 -0.04664 0.10402 42 4ZZ -0.02511 -0.02225 0.00000 0.02295 0.02550 43 4XY -0.02813 0.00291 0.00000 0.04622 0.02320 44 4XZ 0.00000 0.00000 0.36339 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.08801 0.00000 0.00000 46 4 C 1S -0.00002 -0.02704 0.00000 -0.01850 0.00290 47 2S -0.23416 -0.50377 0.00000 -0.24630 0.23783 48 2PX 0.01663 0.12518 0.00000 0.13524 -0.06748 49 2PY 0.08271 -0.13108 0.00000 0.07308 -0.34921 50 2PZ 0.00000 0.00000 0.00381 0.00000 0.00000 51 3S -0.23040 3.82293 0.00000 2.99957 -0.01582 52 3PX -2.00918 0.95134 0.00000 0.23253 0.31515 53 3PY 0.06370 2.46032 0.00000 0.12082 1.13403 54 3PZ 0.00000 0.00000 0.03758 0.00000 0.00000 55 4XX -0.02494 -0.02178 0.00000 0.05992 -0.03515 56 4YY -0.02796 -0.03546 0.00000 -0.06638 -0.03106 57 4ZZ 0.01195 -0.00803 0.00000 0.00493 0.05804 58 4XY 0.03435 0.12792 0.00000 0.03875 0.04216 59 4XZ 0.00000 0.00000 -0.27873 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.20586 0.00000 0.00000 61 5 C 1S 0.01341 0.01402 0.00000 0.00524 -0.00094 62 2S 0.44782 0.74099 0.00000 0.11687 0.06496 63 2PX -0.13650 0.32326 0.00000 -0.10805 0.07627 64 2PY 0.00896 0.07875 0.00000 0.09380 0.05834 65 2PZ 0.00000 0.00000 -0.00430 0.00000 0.00000 66 3S -1.64486 0.00434 0.00000 -1.04339 -0.16009 67 3PX 1.77201 -0.62171 0.00000 0.35034 -1.11056 68 3PY -0.31616 0.18488 0.00000 -0.53348 0.08237 69 3PZ 0.00000 0.00000 -0.01668 0.00000 0.00000 70 4XX 0.10385 0.03770 0.00000 0.02266 -0.09509 71 4YY -0.02927 0.08628 0.00000 -0.04597 0.03747 72 4ZZ -0.00581 -0.05379 0.00000 0.02877 0.06609 73 4XY 0.06391 -0.02238 0.00000 -0.01432 0.02910 74 4XZ 0.00000 0.00000 -0.07043 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.31667 0.00000 0.00000 76 6 C 1S -0.01616 -0.00218 0.00000 -0.00488 -0.01500 77 2S -0.83456 -0.12322 0.00000 -0.04194 -0.38282 78 2PX -0.10938 0.08398 0.00000 0.04388 -0.08506 79 2PY -0.24795 0.03563 0.00000 -0.03963 -0.23113 80 2PZ 0.00000 0.00000 -0.00262 0.00000 0.00000 81 3S 0.56987 0.22434 0.00000 0.51996 0.69811 82 3PX -0.17067 -0.29854 0.00000 0.29796 0.52946 83 3PY -0.19883 -0.83329 0.00000 0.59072 2.14500 84 3PZ 0.00000 0.00000 0.01365 0.00000 0.00000 85 4XX -0.05969 -0.01943 0.00000 -0.01674 -0.09413 86 4YY -0.07824 0.01531 0.00000 0.00414 -0.00573 87 4ZZ 0.03748 -0.01764 0.00000 0.01831 0.08294 88 4XY 0.01592 -0.06754 0.00000 -0.00725 0.00570 89 4XZ 0.00000 0.00000 0.29346 0.00000 0.00000 90 4YZ 0.00000 0.00000 -0.10905 0.00000 0.00000 91 7 C 1S 0.01578 0.00064 0.00000 -0.00759 -0.00834 92 2S 0.64065 -0.12171 0.00000 -0.24172 -0.22406 93 2PX -0.04776 0.17722 0.00000 -0.11923 0.14435 94 2PY 0.04339 -0.13121 0.00000 -0.04351 -0.00718 95 2PZ 0.00000 0.00000 0.00011 0.00000 0.00000 96 3S -1.13717 -0.95176 0.00000 0.80451 -0.03480 97 3PX -1.06372 -1.31794 0.00000 1.38430 -0.39710 98 3PY 0.40187 0.68854 0.00000 -0.11263 -0.12304 99 3PZ 0.00000 0.00000 -0.00112 0.00000 0.00000 100 4XX 0.01369 0.01404 0.00000 -0.06883 -0.09557 101 4YY 0.10024 -0.00207 0.00000 0.02312 0.01054 102 4ZZ -0.02535 -0.00881 0.00000 0.02366 0.07477 103 4XY -0.04359 -0.09366 0.00000 0.06647 0.00703 104 4XZ 0.00000 0.00000 -0.22717 0.00000 0.00000 105 4YZ 0.00000 0.00000 -0.21840 0.00000 0.00000 106 8 C 1S -0.00389 0.02165 0.00000 0.01992 0.02066 107 2S -0.27364 0.09983 0.00000 0.36121 0.43721 108 2PX -0.12554 0.31104 0.00000 -0.02740 -0.14929 109 2PY -0.07581 0.27784 0.00000 -0.31521 -0.18154 110 2PZ 0.00000 0.00000 -0.00799 0.00000 0.00000 111 3S 0.75503 -3.73895 0.00000 -2.64938 -1.54876 112 3PX 2.05891 0.30493 0.00000 -0.77578 1.18261 113 3PY -0.05490 -3.16574 0.00000 0.34404 -0.35111 114 3PZ 0.00000 0.00000 0.02157 0.00000 0.00000 115 4XX -0.10471 0.10161 0.00000 0.01977 -0.00871 116 4YY 0.04351 -0.08892 0.00000 -0.01675 -0.00108 117 4ZZ 0.00519 -0.00495 0.00000 0.01201 0.03705 118 4XY -0.02729 0.06354 0.00000 0.07835 0.01434 119 4XZ 0.00000 0.00000 -0.05673 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.32401 0.00000 0.00000 121 9 H 1S -0.57551 0.32786 0.00000 0.31169 -0.10176 122 2S -0.84592 0.27565 0.00000 0.71780 -0.23972 123 10 H 1S 0.40129 0.35896 0.00000 -0.30713 0.03358 124 2S 0.51181 0.52765 0.00000 -0.47836 0.10037 125 11 H 1S -0.21005 -0.27073 0.00000 0.13128 0.49427 126 2S -0.18633 -0.40875 0.00000 0.22270 0.82934 127 12 H 1S 0.56786 -0.05190 0.00000 0.14725 -0.21007 128 2S 0.80829 -0.16783 0.00000 0.27002 -0.33299 129 13 H 1S -0.38087 -0.52750 0.00000 -0.14704 -0.15514 130 2S -0.49472 -0.81172 0.00000 -0.27444 -0.18642 131 14 H 1S 0.02049 -0.07395 0.00000 0.10411 0.15623 132 2S -0.11910 0.29142 0.00000 0.07803 -0.04363 133 15 H 1S 0.02688 -0.12825 0.05045 0.40493 0.12089 134 2S -0.00758 0.02216 -0.03239 0.44200 0.15397 135 16 H 1S 0.02688 -0.12825 -0.05045 0.40493 0.12089 136 2S -0.00758 0.02216 0.03239 0.44200 0.15397 86 87 88 89 90 V V V V V Eigenvalues -- 1.36877 1.42596 1.44497 1.45899 1.46138 1 1 C 1S 0.00000 0.05336 0.00000 0.00000 0.02553 2 2S 0.00000 0.62187 0.00000 0.00000 0.31444 3 2PX 0.00000 0.13922 0.00000 0.00000 -0.07124 4 2PY 0.00000 -0.08413 0.00000 0.00000 -0.04385 5 2PZ 0.08023 0.00000 0.07330 -0.04809 0.00000 6 3S 0.00000 -2.59171 0.00000 0.00000 -0.58428 7 3PX 0.00000 0.65965 0.00000 0.00000 0.02806 8 3PY 0.00000 0.54676 0.00000 0.00000 0.34843 9 3PZ 0.28350 0.00000 -0.02386 0.09500 0.00000 10 4XX 0.00000 -0.06071 0.00000 0.00000 -0.01996 11 4YY 0.00000 0.01047 0.00000 0.00000 0.01578 12 4ZZ 0.00000 0.07326 0.00000 0.00000 0.05598 13 4XY 0.00000 -0.14219 0.00000 0.00000 0.14399 14 4XZ 0.21286 0.00000 0.16923 -0.13853 0.00000 15 4YZ 0.18955 0.00000 0.19293 -0.21127 0.00000 16 2 O 1S 0.00000 0.00935 0.00000 0.00000 -0.00108 17 2S 0.00000 -0.04591 0.00000 0.00000 -0.06525 18 2PX 0.00000 -0.31778 0.00000 0.00000 0.14790 19 2PY 0.00000 -0.03119 0.00000 0.00000 -0.02191 20 2PZ 0.12941 0.00000 -0.04299 0.01176 0.00000 21 3S 0.00000 -0.70073 0.00000 0.00000 0.19412 22 3PX 0.00000 1.52017 0.00000 0.00000 -0.34114 23 3PY 0.00000 0.86907 0.00000 0.00000 0.06685 24 3PZ -0.38177 0.00000 0.07247 -0.15167 0.00000 25 4XX 0.00000 -0.11226 0.00000 0.00000 0.05131 26 4YY 0.00000 0.00765 0.00000 0.00000 -0.03877 27 4ZZ 0.00000 0.09681 0.00000 0.00000 -0.06661 28 4XY 0.00000 0.05766 0.00000 0.00000 -0.07990 29 4XZ -0.17649 0.00000 -0.22047 0.25860 0.00000 30 4YZ -0.36535 0.00000 -0.10824 -0.23313 0.00000 31 3 C 1S 0.00000 0.06362 0.00000 0.00000 -0.00136 32 2S 0.00000 1.04972 0.00000 0.00000 0.02184 33 2PX 0.00000 -0.15666 0.00000 0.00000 0.15536 34 2PY 0.00000 -0.33668 0.00000 0.00000 -0.05942 35 2PZ -0.07404 0.00000 0.02699 0.02268 0.00000 36 3S 0.00000 -4.77466 0.00000 0.00000 -0.30610 37 3PX 0.00000 0.35795 0.00000 0.00000 1.02371 38 3PY 0.00000 4.98245 0.00000 0.00000 -0.01925 39 3PZ 0.26255 0.00000 -0.04587 0.06797 0.00000 40 4XX 0.00000 -0.02468 0.00000 0.00000 -0.01353 41 4YY 0.00000 0.12403 0.00000 0.00000 0.01106 42 4ZZ 0.00000 -0.00557 0.00000 0.00000 0.00618 43 4XY 0.00000 0.09065 0.00000 0.00000 -0.04699 44 4XZ 0.13125 0.00000 -0.08963 0.38658 0.00000 45 4YZ 0.47937 0.00000 0.16853 0.08276 0.00000 46 4 C 1S 0.00000 -0.02171 0.00000 0.00000 -0.03719 47 2S 0.00000 -0.50549 0.00000 0.00000 -0.77370 48 2PX 0.00000 -0.00120 0.00000 0.00000 -0.21658 49 2PY 0.00000 0.09862 0.00000 0.00000 0.11368 50 2PZ 0.06736 0.00000 -0.03900 0.05415 0.00000 51 3S 0.00000 1.89408 0.00000 0.00000 3.88463 52 3PX 0.00000 1.57087 0.00000 0.00000 2.46582 53 3PY 0.00000 -1.39328 0.00000 0.00000 -2.68451 54 3PZ -0.10096 0.00000 -0.07093 0.07689 0.00000 55 4XX 0.00000 0.03454 0.00000 0.00000 -0.03120 56 4YY 0.00000 -0.13932 0.00000 0.00000 -0.00464 57 4ZZ 0.00000 0.08542 0.00000 0.00000 0.01726 58 4XY 0.00000 -0.05425 0.00000 0.00000 -0.03533 59 4XZ -0.22569 0.00000 0.05237 -0.30858 0.00000 60 4YZ 0.14006 0.00000 -0.30900 -0.04598 0.00000 61 5 C 1S 0.00000 -0.01612 0.00000 0.00000 0.03474 62 2S 0.00000 -0.25288 0.00000 0.00000 0.71006 63 2PX 0.00000 -0.03917 0.00000 0.00000 0.21935 64 2PY 0.00000 -0.22094 0.00000 0.00000 -0.08491 65 2PZ 0.00824 0.00000 -0.07545 -0.07331 0.00000 66 3S 0.00000 0.80875 0.00000 0.00000 -3.16110 67 3PX 0.00000 1.36185 0.00000 0.00000 -3.34655 68 3PY 0.00000 0.41798 0.00000 0.00000 -0.83602 69 3PZ 0.04699 0.00000 0.02693 -0.11418 0.00000 70 4XX 0.00000 -0.01984 0.00000 0.00000 0.01539 71 4YY 0.00000 -0.06412 0.00000 0.00000 0.02679 72 4ZZ 0.00000 0.08975 0.00000 0.00000 -0.02383 73 4XY 0.00000 -0.07638 0.00000 0.00000 -0.08483 74 4XZ -0.16929 0.00000 0.31426 0.25766 0.00000 75 4YZ 0.00628 0.00000 0.27337 -0.04629 0.00000 76 6 C 1S 0.00000 0.02178 0.00000 0.00000 -0.00048 77 2S 0.00000 0.48588 0.00000 0.00000 0.00444 78 2PX 0.00000 0.06375 0.00000 0.00000 -0.25332 79 2PY 0.00000 0.15844 0.00000 0.00000 0.09683 80 2PZ 0.02384 0.00000 -0.05723 -0.00234 0.00000 81 3S 0.00000 -1.69596 0.00000 0.00000 0.14767 82 3PX 0.00000 -0.75314 0.00000 0.00000 0.05327 83 3PY 0.00000 -2.64150 0.00000 0.00000 -0.02204 84 3PZ 0.00303 0.00000 0.06536 0.04884 0.00000 85 4XX 0.00000 0.02062 0.00000 0.00000 -0.05506 86 4YY 0.00000 -0.06253 0.00000 0.00000 0.06117 87 4ZZ 0.00000 0.06377 0.00000 0.00000 -0.00183 88 4XY 0.00000 -0.04725 0.00000 0.00000 -0.09533 89 4XZ -0.03315 0.00000 0.24756 -0.29134 0.00000 90 4YZ -0.15761 0.00000 0.28402 0.18155 0.00000 91 7 C 1S 0.00000 -0.01800 0.00000 0.00000 -0.03198 92 2S 0.00000 -0.29450 0.00000 0.00000 -0.71052 93 2PX 0.00000 -0.12003 0.00000 0.00000 0.21183 94 2PY 0.00000 -0.22989 0.00000 0.00000 -0.09810 95 2PZ 0.00940 0.00000 -0.09563 -0.00797 0.00000 96 3S 0.00000 1.38019 0.00000 0.00000 2.84541 97 3PX 0.00000 -0.44613 0.00000 0.00000 -1.99167 98 3PY 0.00000 1.50883 0.00000 0.00000 2.58078 99 3PZ 0.03552 0.00000 -0.06346 0.08212 0.00000 100 4XX 0.00000 -0.00511 0.00000 0.00000 -0.09038 101 4YY 0.00000 -0.09815 0.00000 0.00000 0.04450 102 4ZZ 0.00000 0.09257 0.00000 0.00000 0.02535 103 4XY 0.00000 0.00367 0.00000 0.00000 -0.02654 104 4XZ 0.11821 0.00000 -0.27742 0.19484 0.00000 105 4YZ -0.11927 0.00000 0.32374 0.27332 0.00000 106 8 C 1S 0.00000 -0.02782 0.00000 0.00000 0.03497 107 2S 0.00000 -0.42439 0.00000 0.00000 0.72740 108 2PX 0.00000 -0.03952 0.00000 0.00000 -0.23066 109 2PY 0.00000 0.10641 0.00000 0.00000 0.02595 110 2PZ 0.07589 0.00000 0.00930 -0.06274 0.00000 111 3S 0.00000 2.82558 0.00000 0.00000 -3.45445 112 3PX 0.00000 -2.28215 0.00000 0.00000 3.08809 113 3PY 0.00000 1.13840 0.00000 0.00000 0.59923 114 3PZ -0.09104 0.00000 0.03072 -0.14196 0.00000 115 4XX 0.00000 -0.01095 0.00000 0.00000 -0.01872 116 4YY 0.00000 -0.07921 0.00000 0.00000 0.05289 117 4ZZ 0.00000 0.09462 0.00000 0.00000 -0.01822 118 4XY 0.00000 -0.03972 0.00000 0.00000 -0.02060 119 4XZ 0.29883 0.00000 -0.04282 -0.23480 0.00000 120 4YZ -0.01409 0.00000 -0.22907 -0.11878 0.00000 121 9 H 1S 0.00000 0.16760 0.00000 0.00000 -0.49588 122 2S 0.00000 0.68228 0.00000 0.00000 -0.73817 123 10 H 1S 0.00000 0.27521 0.00000 0.00000 0.51722 124 2S 0.00000 0.48319 0.00000 0.00000 0.93537 125 11 H 1S 0.00000 -0.47076 0.00000 0.00000 -0.01419 126 2S 0.00000 -0.81525 0.00000 0.00000 -0.01549 127 12 H 1S 0.00000 0.30976 0.00000 0.00000 -0.52927 128 2S 0.00000 0.51219 0.00000 0.00000 -0.97425 129 13 H 1S 0.00000 0.25361 0.00000 0.00000 0.54862 130 2S 0.00000 0.56905 0.00000 0.00000 0.99340 131 14 H 1S 0.00000 0.19722 0.00000 0.00000 -0.02734 132 2S 0.00000 0.09121 0.00000 0.00000 -0.06217 133 15 H 1S -0.12765 0.25457 -0.07232 -0.00084 0.11632 134 2S -0.09117 0.19596 0.06731 -0.04232 0.08613 135 16 H 1S 0.12765 0.25457 0.07232 0.00084 0.11632 136 2S 0.09117 0.19596 -0.06731 0.04232 0.08613 91 92 93 94 95 V V V V V Eigenvalues -- 1.49601 1.51725 1.52865 1.68785 1.76690 1 1 C 1S 0.00000 0.00000 0.00000 0.00332 0.01537 2 2S 0.00000 0.00000 0.00000 0.11460 0.28084 3 2PX 0.00000 0.00000 0.00000 0.16653 0.04734 4 2PY 0.00000 0.00000 0.00000 0.11737 -0.09313 5 2PZ 0.00360 0.02801 0.12527 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 -1.44824 -0.89002 7 3PX 0.00000 0.00000 0.00000 0.53371 0.10857 8 3PY 0.00000 0.00000 0.00000 -0.31281 0.39140 9 3PZ 0.00033 -0.06661 -0.28730 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 -0.37602 0.13276 11 4YY 0.00000 0.00000 0.00000 0.04283 -0.07838 12 4ZZ 0.00000 0.00000 0.00000 0.31635 -0.08118 13 4XY 0.00000 0.00000 0.00000 0.23560 -0.30195 14 4XZ 0.03481 0.07303 0.32391 0.00000 0.00000 15 4YZ 0.02443 0.08363 0.42183 0.00000 0.00000 16 2 O 1S 0.00000 0.00000 0.00000 -0.06759 -0.02514 17 2S 0.00000 0.00000 0.00000 -0.92713 -0.38399 18 2PX 0.00000 0.00000 0.00000 -0.26052 -0.05531 19 2PY 0.00000 0.00000 0.00000 0.01408 0.11579 20 2PZ -0.02024 -0.02009 -0.05985 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 3.25369 1.16978 22 3PX 0.00000 0.00000 0.00000 1.34668 0.26053 23 3PY 0.00000 0.00000 0.00000 -0.24986 -0.40158 24 3PZ 0.05952 0.08053 0.30232 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 -0.43917 -0.16577 26 4YY 0.00000 0.00000 0.00000 -0.21913 -0.08512 27 4ZZ 0.00000 0.00000 0.00000 0.00544 -0.03747 28 4XY 0.00000 0.00000 0.00000 -0.29904 0.10424 29 4XZ -0.02312 -0.08977 -0.38721 0.00000 0.00000 30 4YZ -0.02177 0.06235 0.22251 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.01849 -0.00557 32 2S 0.00000 0.00000 0.00000 0.42192 -0.18264 33 2PX 0.00000 0.00000 0.00000 0.22968 0.07038 34 2PY 0.00000 0.00000 0.00000 0.17123 -0.11747 35 2PZ 0.00255 -0.00107 -0.01240 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 -2.96025 -0.97843 37 3PX 0.00000 0.00000 0.00000 -3.45733 -0.07118 38 3PY 0.00000 0.00000 0.00000 0.03044 0.00687 39 3PZ -0.16917 -0.01889 -0.09387 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 -0.02080 0.20055 41 4YY 0.00000 0.00000 0.00000 -0.05012 -0.00330 42 4ZZ 0.00000 0.00000 0.00000 0.09202 -0.30174 43 4XY 0.00000 0.00000 0.00000 0.20020 0.18591 44 4XZ 0.10774 0.02436 0.19768 0.00000 0.00000 45 4YZ 0.06204 -0.05927 -0.22954 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00333 -0.01687 47 2S 0.00000 0.00000 0.00000 -0.20726 -0.27836 48 2PX 0.00000 0.00000 0.00000 -0.20283 -0.15302 49 2PY 0.00000 0.00000 0.00000 -0.11754 -0.02803 50 2PZ 0.08862 -0.08065 0.09439 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 -0.34252 0.94318 52 3PX 0.00000 0.00000 0.00000 -0.28346 0.46406 53 3PY 0.00000 0.00000 0.00000 -0.48493 0.05253 54 3PZ 0.05586 0.06607 -0.01337 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.01282 0.27769 56 4YY 0.00000 0.00000 0.00000 -0.00347 -0.03769 57 4ZZ 0.00000 0.00000 0.00000 0.00686 -0.30635 58 4XY 0.00000 0.00000 0.00000 -0.03291 -0.04550 59 4XZ -0.01096 0.14152 -0.21786 0.00000 0.00000 60 4YZ 0.31310 -0.37555 0.07299 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.01749 -0.00602 62 2S 0.00000 0.00000 0.00000 0.32649 -0.07093 63 2PX 0.00000 0.00000 0.00000 0.02932 -0.06459 64 2PY 0.00000 0.00000 0.00000 0.14544 0.12202 65 2PZ -0.02491 -0.13457 -0.00675 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 -2.37079 -0.31383 67 3PX 0.00000 0.00000 0.00000 -1.58139 -0.50790 68 3PY 0.00000 0.00000 0.00000 -0.32811 -0.17778 69 3PZ 0.03309 0.02404 -0.03385 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 -0.02371 0.17442 71 4YY 0.00000 0.00000 0.00000 0.00564 0.04749 72 4ZZ 0.00000 0.00000 0.00000 0.00803 -0.30636 73 4XY 0.00000 0.00000 0.00000 -0.00756 -0.17222 74 4XZ 0.22703 0.46397 -0.06325 0.00000 0.00000 75 4YZ -0.36570 0.10253 -0.09833 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 -0.03036 -0.01680 77 2S 0.00000 0.00000 0.00000 -0.48113 -0.23220 78 2PX 0.00000 0.00000 0.00000 0.05256 0.09031 79 2PY 0.00000 0.00000 0.00000 -0.06396 -0.08178 80 2PZ -0.16361 0.01593 0.02263 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 3.63758 0.98928 82 3PX 0.00000 0.00000 0.00000 0.99090 0.05558 83 3PY 0.00000 0.00000 0.00000 2.45297 0.44389 84 3PZ -0.03838 -0.00325 -0.00952 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 -0.01739 0.01809 86 4YY 0.00000 0.00000 0.00000 -0.00902 0.19792 87 4ZZ 0.00000 0.00000 0.00000 0.05181 -0.28767 88 4XY 0.00000 0.00000 0.00000 -0.00530 -0.15738 89 4XZ 0.08817 -0.25384 -0.19089 0.00000 0.00000 90 4YZ 0.54008 0.02978 -0.02675 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.02939 -0.00763 92 2S 0.00000 0.00000 0.00000 0.64162 -0.12843 93 2PX 0.00000 0.00000 0.00000 -0.01663 -0.04994 94 2PY 0.00000 0.00000 0.00000 0.17092 -0.11537 95 2PZ 0.00856 0.13965 0.02444 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 -2.82136 -0.01161 97 3PX 0.00000 0.00000 0.00000 2.15910 0.56641 98 3PY 0.00000 0.00000 0.00000 -1.58942 -0.03900 99 3PZ 0.06273 -0.03116 0.02202 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 -0.04964 -0.07249 101 4YY 0.00000 0.00000 0.00000 0.03639 0.28972 102 4ZZ 0.00000 0.00000 0.00000 -0.00192 -0.30762 103 4XY 0.00000 0.00000 0.00000 0.00666 0.01845 104 4XZ -0.27788 0.36390 0.08566 0.00000 0.00000 105 4YZ -0.17032 -0.35110 0.09076 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 -0.03900 -0.01378 107 2S 0.00000 0.00000 0.00000 -0.31587 -0.22579 108 2PX 0.00000 0.00000 0.00000 -0.11203 0.00814 109 2PY 0.00000 0.00000 0.00000 0.07232 0.07714 110 2PZ 0.05254 0.06033 -0.12536 0.00000 0.00000 111 3S 0.00000 0.00000 0.00000 4.29419 0.55228 112 3PX 0.00000 0.00000 0.00000 -0.99640 -0.05955 113 3PY 0.00000 0.00000 0.00000 1.61995 0.27819 114 3PZ 0.03389 -0.05069 0.06977 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 -0.02176 0.05783 116 4YY 0.00000 0.00000 0.00000 -0.03920 0.18555 117 4ZZ 0.00000 0.00000 0.00000 0.12004 -0.29673 118 4XY 0.00000 0.00000 0.00000 0.09488 0.22734 119 4XZ 0.11936 0.27924 -0.37749 0.00000 0.00000 120 4YZ 0.31813 0.19440 0.10255 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 -0.19334 -0.13637 122 2S 0.00000 0.00000 0.00000 -0.17157 -0.05856 123 10 H 1S 0.00000 0.00000 0.00000 -0.30460 -0.15296 124 2S 0.00000 0.00000 0.00000 -0.65019 -0.19190 125 11 H 1S 0.00000 0.00000 0.00000 0.26593 -0.04787 126 2S 0.00000 0.00000 0.00000 0.65247 0.03291 127 12 H 1S 0.00000 0.00000 0.00000 -0.11954 -0.15182 128 2S 0.00000 0.00000 0.00000 -0.38580 -0.20501 129 13 H 1S 0.00000 0.00000 0.00000 -0.03558 -0.13528 130 2S 0.00000 0.00000 0.00000 0.01762 -0.01211 131 14 H 1S 0.00000 0.00000 0.00000 0.14798 0.09975 132 2S 0.00000 0.00000 0.00000 0.36168 -0.08160 133 15 H 1S 0.00319 -0.00009 -0.03484 0.03981 0.06577 134 2S -0.01323 0.02892 0.18253 0.09842 0.18922 135 16 H 1S -0.00319 0.00009 0.03484 0.03981 0.06577 136 2S 0.01323 -0.02892 -0.18253 0.09842 0.18922 96 97 98 99 100 V V V V V Eigenvalues -- 1.82185 1.83207 1.87668 1.89769 1.96182 1 1 C 1S -0.04224 0.01964 -0.00128 -0.00759 0.00000 2 2S -0.38679 0.20724 0.01905 -0.19834 0.00000 3 2PX -0.13027 -0.08433 -0.04627 0.01141 0.00000 4 2PY 0.04298 -0.06604 0.01340 0.05492 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03793 6 3S 1.69321 -0.14829 0.27281 0.46123 0.00000 7 3PX -0.45086 -0.05054 -0.15862 -0.09328 0.00000 8 3PY -0.31359 0.32416 -0.20443 -0.07030 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.17856 10 4XX 0.04393 0.20559 0.14367 0.10139 0.00000 11 4YY 0.07659 -0.09694 -0.12732 0.01965 0.00000 12 4ZZ -0.11006 -0.08046 -0.01423 -0.14013 0.00000 13 4XY -0.06525 -0.19674 -0.20615 0.05496 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.18568 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.21923 16 2 O 1S 0.03935 0.00570 -0.04179 0.05725 0.00000 17 2S 0.56037 -0.36678 -0.46149 0.47105 0.00000 18 2PX 0.11037 0.19649 0.15974 -0.04737 0.00000 19 2PY 0.10355 0.25250 -0.07128 0.11561 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.09993 21 3S -1.86811 0.55076 2.11267 -2.90987 0.00000 22 3PX -0.54431 -0.76150 -0.95706 0.19926 0.00000 23 3PY -0.14274 -0.56849 -0.82045 0.48929 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.29428 25 4XX 0.19501 -0.12050 -0.17989 0.29046 0.00000 26 4YY 0.22783 -0.12963 -0.42218 0.27678 0.00000 27 4ZZ -0.03488 0.08062 0.33162 -0.22070 0.00000 28 4XY -0.15435 0.28113 0.24663 -0.03028 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.11517 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.57875 31 3 C 1S -0.01260 0.02793 0.02863 0.04416 0.00000 32 2S -0.14226 0.50936 0.23203 0.51247 0.00000 33 2PX 0.24917 -0.22195 -0.03907 0.05972 0.00000 34 2PY -0.08807 -0.09932 0.11034 -0.06026 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12163 36 3S 2.24890 -5.04174 -2.20900 -6.30804 0.00000 37 3PX -0.99153 2.91432 2.06555 0.59152 0.00000 38 3PY -0.11656 1.09162 -2.34122 5.85417 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.71150 40 4XX -0.01174 -0.31463 0.04505 0.03286 0.00000 41 4YY -0.09547 0.25066 -0.29705 0.17451 0.00000 42 4ZZ 0.17242 0.02275 0.31300 -0.35047 0.00000 43 4XY 0.28794 0.09476 -0.21834 0.08891 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.01049 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01623 46 4 C 1S 0.02205 -0.04866 -0.00775 -0.04589 0.00000 47 2S 0.44147 -0.43076 -0.13132 -0.86624 0.00000 48 2PX -0.04088 0.09875 0.10462 -0.02618 0.00000 49 2PY -0.12708 0.11922 -0.05731 0.11639 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.02212 51 3S -2.20119 6.19062 2.35166 7.03153 0.00000 52 3PX -1.01423 2.44008 1.26186 2.45112 0.00000 53 3PY 0.34207 -1.51128 0.62231 -4.63676 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.36754 55 4XX 0.18337 -0.10175 -0.05106 0.12148 0.00000 56 4YY -0.28361 0.10583 -0.15810 -0.02305 0.00000 57 4ZZ 0.14991 0.12691 0.29390 -0.02970 0.00000 58 4XY -0.10883 -0.30639 0.22402 0.00274 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.51133 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.09879 61 5 C 1S -0.00470 0.03579 0.02821 0.05488 0.00000 62 2S -0.06073 0.85338 0.26717 0.77625 0.00000 63 2PX -0.02571 0.09080 0.04571 0.06065 0.00000 64 2PY 0.14935 0.05303 0.12556 0.08019 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02680 66 3S 1.11105 -4.90288 -1.33493 -8.12749 0.00000 67 3PX 1.18817 -3.55673 -1.19086 -4.24671 0.00000 68 3PY -0.19803 -0.54555 0.11112 -1.52530 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.05618 70 4XX 0.08015 0.13325 -0.17459 -0.23544 0.00000 71 4YY -0.22912 -0.17322 0.03810 0.10503 0.00000 72 4ZZ 0.22999 0.02479 0.11717 0.03269 0.00000 73 4XY -0.22780 0.14677 -0.18204 -0.13188 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.05533 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.16274 76 6 C 1S 0.01800 -0.03830 -0.00166 -0.04257 0.00000 77 2S 0.32604 -0.35764 -0.19843 -0.86384 0.00000 78 2PX 0.19542 -0.07547 0.05328 0.00861 0.00000 79 2PY -0.01874 0.04495 0.01456 -0.01594 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01251 81 3S -1.76679 4.72557 1.41390 7.02941 0.00000 82 3PX -0.52161 0.91384 -0.00234 1.70539 0.00000 83 3PY -0.81284 2.87768 1.21061 4.64820 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.07094 85 4XX -0.27435 -0.11867 -0.00232 0.11118 0.00000 86 4YY 0.12324 0.08584 -0.09890 -0.25449 0.00000 87 4ZZ 0.20066 0.12291 0.14140 0.20164 0.00000 88 4XY -0.15427 0.13740 -0.25383 -0.16645 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.07859 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.23469 91 7 C 1S 0.00024 0.02532 0.01860 0.05817 0.00000 92 2S 0.14367 0.55706 0.10993 0.89751 0.00000 93 2PX -0.13399 0.03445 -0.05148 -0.04630 0.00000 94 2PY -0.03403 0.07173 0.00462 0.13393 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02855 96 3S 0.54883 -4.19956 -1.30517 -8.18566 0.00000 97 3PX -0.53057 1.72382 0.21871 2.98825 0.00000 98 3PY 0.27084 -2.02097 -0.53597 -3.71687 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.06342 100 4XX -0.28571 -0.02276 -0.16944 -0.03918 0.00000 101 4YY 0.17356 -0.03475 0.08998 -0.13668 0.00000 102 4ZZ 0.20634 0.04339 0.08485 0.07152 0.00000 103 4XY -0.08377 -0.17852 0.20918 0.25831 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.13376 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.12231 106 8 C 1S 0.00959 -0.02070 0.01642 -0.05443 0.00000 107 2S 0.28644 -0.26596 -0.26289 -0.89723 0.00000 108 2PX -0.05602 0.06482 0.08116 0.05833 0.00000 109 2PY 0.26192 -0.10091 -0.00239 0.12796 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01651 111 3S -0.58826 2.41505 -0.81381 8.46642 0.00000 112 3PX 0.64445 -1.93673 0.10241 -5.24697 0.00000 113 3PY -0.56905 -0.92540 -1.03331 -1.17645 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.37835 115 4XX -0.01144 0.25601 -0.21615 -0.00655 0.00000 116 4YY -0.13386 -0.17689 0.16762 0.02445 0.00000 117 4ZZ 0.18976 0.02181 0.07893 0.05563 0.00000 118 4XY 0.24053 0.09078 0.03973 -0.08830 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.51535 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.24242 121 9 H 1S -0.06142 -0.08228 0.26135 0.39395 0.00000 122 2S -0.19337 0.63871 -0.09485 1.25984 0.00000 123 10 H 1S 0.01954 -0.30338 0.16029 -0.01724 0.00000 124 2S 0.18645 -0.57591 -0.11092 -1.04742 0.00000 125 11 H 1S -0.06508 0.10249 0.29701 0.64545 0.00000 126 2S -0.16341 0.70286 0.27617 1.08358 0.00000 127 12 H 1S 0.12309 -0.46795 0.06439 -0.01398 0.00000 128 2S 0.32691 -0.80629 -0.30063 -0.94829 0.00000 129 13 H 1S -0.01410 -0.16946 0.17832 0.40329 0.00000 130 2S -0.11715 0.53973 -0.06837 1.20931 0.00000 131 14 H 1S -0.20057 0.04319 0.09941 -0.05935 0.00000 132 2S -0.04809 -0.11063 0.06885 -0.01830 0.00000 133 15 H 1S -0.16634 0.03740 -0.10631 0.02616 0.19647 134 2S -0.13721 0.02948 0.05232 -0.13286 0.00875 135 16 H 1S -0.16634 0.03740 -0.10631 0.02616 -0.19647 136 2S -0.13721 0.02948 0.05232 -0.13286 -0.00875 101 102 103 104 105 V V V V V Eigenvalues -- 1.96994 1.98113 2.01798 2.07084 2.08886 1 1 C 1S -0.00107 -0.00367 0.01596 0.00459 -0.00663 2 2S -0.17886 -0.04772 -0.07793 0.24135 0.16352 3 2PX 0.09670 0.01909 0.16784 -0.15390 -0.19855 4 2PY 0.06863 0.04226 0.02120 -0.10187 -0.03708 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.04200 0.03226 -0.53961 -0.02071 0.25247 7 3PX 0.01028 -0.03088 0.18464 0.25016 0.26641 8 3PY -0.18177 -0.13478 -0.35285 0.08446 0.02961 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.05969 -0.02149 0.04892 -0.37065 -0.51824 11 4YY -0.01513 0.03302 -0.18314 0.02945 0.27160 12 4ZZ -0.06462 -0.01332 0.09877 0.39309 0.30766 13 4XY 0.11971 -0.02758 0.54651 -0.07793 -0.15165 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.01210 -0.00858 0.02035 0.00778 0.00646 17 2S 0.33250 -0.06934 -0.08849 0.30962 0.81902 18 2PX -0.16208 -0.01797 -0.18896 0.27978 0.28313 19 2PY -0.21872 0.00187 -0.11687 0.10163 -0.02525 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -1.31559 0.45764 -0.20498 -0.71998 -2.30667 22 3PX 0.38868 -0.05611 0.60200 -0.37273 -0.28734 23 3PY 0.48952 -0.11094 0.82771 0.25755 0.58265 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.19222 -0.02991 0.08482 -0.15877 -0.07792 26 4YY 0.04345 -0.03083 -0.07299 0.08721 0.27389 27 4ZZ -0.03425 0.01582 -0.04518 0.19610 0.09419 28 4XY 0.02069 0.00385 0.24416 0.11281 -0.02907 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.03953 -0.00338 -0.01685 0.00574 0.02062 32 2S 0.68007 -0.11811 -0.02014 -0.32387 0.65188 33 2PX 0.04242 -0.19038 0.05618 -0.02836 -0.17174 34 2PY -0.03564 0.12215 0.11657 0.21731 -0.24600 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -4.97233 0.83492 1.98019 0.27577 -2.45773 37 3PX 0.34087 0.56449 -0.26139 1.03014 1.35580 38 3PY 3.34551 -1.20368 -0.09452 0.16016 3.14464 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.14049 0.03141 -0.24938 -0.23725 -0.14632 41 4YY -0.27803 -0.06516 0.38199 0.22430 0.01232 42 4ZZ 0.03697 0.04630 -0.13483 -0.10177 0.10666 43 4XY -0.24951 0.05164 -0.21406 0.06557 -0.12203 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.02743 -0.00054 0.00433 -0.00403 -0.01733 47 2S -0.31535 -0.02235 0.50994 0.26376 -0.24629 48 2PX -0.09850 -0.18543 0.16415 0.16782 0.11990 49 2PY -0.19721 -0.00362 -0.14364 -0.14117 0.11731 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 3.76753 -0.21183 -1.84478 0.56634 2.85972 52 3PX 2.06779 -0.10743 -0.98511 0.34359 1.02771 53 3PY -2.22315 1.12092 0.83982 0.31118 -1.76154 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.02777 0.11503 -0.07705 0.25972 -0.28882 56 4YY -0.11190 0.12697 0.09970 -0.31072 0.30509 57 4ZZ 0.13705 -0.20947 0.01685 0.12966 0.01427 58 4XY 0.15172 -0.41496 -0.05595 0.02672 0.03025 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.02391 -0.01308 -0.00805 -0.00258 0.00593 62 2S 0.39344 -0.18017 -0.41659 0.11484 -0.17850 63 2PX -0.03133 -0.13476 -0.19717 0.05769 -0.22444 64 2PY -0.15708 0.12019 0.07953 0.11737 -0.08319 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -4.23502 1.68307 1.79771 -0.23165 -2.14549 67 3PX -2.83879 0.34924 1.24671 -0.13217 -1.05192 68 3PY -0.30997 -0.13029 0.03030 -0.16384 -0.20616 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.32363 0.45623 0.16344 0.07140 0.09348 71 4YY -0.19931 -0.20100 -0.16066 -0.06899 0.05150 72 4ZZ -0.16383 -0.19408 -0.02788 0.00659 -0.26691 73 4XY -0.04830 0.14152 -0.14546 -0.42274 0.19355 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.03616 0.00665 0.00984 -0.00434 -0.02260 77 2S -0.64400 0.06413 0.23384 -0.48680 -0.11034 78 2PX -0.02464 -0.20972 0.09407 -0.09521 0.05155 79 2PY -0.20489 0.06199 0.03209 -0.28270 0.08391 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 5.19233 -0.77646 -1.61028 0.45750 2.01228 82 3PX 0.86703 0.39449 -0.46968 0.00403 0.32466 83 3PY 2.54402 -0.62109 -0.84478 0.40726 1.21634 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.26266 -0.02395 -0.17743 -0.04070 0.02294 86 4YY 0.52281 0.00640 0.11492 0.16784 0.06479 87 4ZZ -0.16874 0.00378 0.03618 -0.24311 -0.01887 88 4XY 0.21394 -0.03288 -0.34526 -0.01363 -0.20269 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.02558 0.00500 -0.01284 -0.00968 0.00758 92 2S 0.57733 0.08435 0.08331 0.10706 0.15172 93 2PX -0.18530 -0.17326 -0.16082 -0.02330 -0.03183 94 2PY -0.12156 0.03581 0.05657 0.13003 -0.05283 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -4.59041 -0.02969 0.94245 -0.11600 -2.52751 97 3PX 2.49523 -0.31507 -0.41402 -0.19568 0.93265 98 3PY -2.04311 0.62256 0.50781 -0.14724 -0.93172 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.03929 -0.07048 -0.23238 0.31676 -0.25043 101 4YY 0.05650 -0.20271 0.19945 -0.28244 0.31126 102 4ZZ -0.12248 0.25139 0.08743 -0.00047 -0.11318 103 4XY -0.20687 0.42391 0.14508 0.07657 0.08943 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S -0.03094 0.01440 0.00440 -0.00176 -0.01387 107 2S -0.51113 0.23814 -0.26222 0.11367 -0.48588 108 2PX 0.04602 -0.18327 0.24732 -0.07475 0.13532 109 2PY -0.14426 0.10968 0.04531 -0.07020 0.18111 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 4.89458 -1.65395 -0.50568 -0.44150 2.86127 112 3PX -3.54202 0.58824 0.34108 0.02757 -2.12264 113 3PY -0.14291 -0.46797 0.01869 -0.04475 -0.86376 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.17728 -0.48571 0.19173 0.14691 0.04365 116 4YY 0.06172 0.21039 -0.07338 -0.07179 -0.00884 117 4ZZ 0.14450 0.23944 -0.22647 -0.04816 -0.05758 118 4XY -0.10853 -0.19198 -0.00427 -0.38695 0.13701 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.45235 0.47979 -0.21814 0.01268 0.12709 122 2S 0.78149 -0.23968 -0.05309 0.03263 0.52367 123 10 H 1S -0.42080 0.52659 0.16782 0.09443 -0.04385 124 2S -0.67576 0.11233 0.14056 0.01997 -0.25791 125 11 H 1S -0.33873 -0.01919 0.02016 -0.11326 0.13482 126 2S 0.64729 -0.10257 -0.23075 0.10278 0.28613 127 12 H 1S -0.44546 -0.44084 -0.01354 0.05482 -0.18807 128 2S -0.58456 0.10228 0.28462 -0.03651 -0.17915 129 13 H 1S 0.43402 -0.53274 -0.13710 0.07228 0.15071 130 2S 0.70211 -0.17863 -0.27512 -0.06970 0.45174 131 14 H 1S 0.03462 -0.01122 0.26888 -0.01711 -0.21549 132 2S 0.06324 0.07362 0.14702 -0.03753 0.01110 133 15 H 1S 0.02694 -0.03538 0.09044 -0.15052 -0.17342 134 2S -0.07423 0.03641 -0.06404 -0.02213 -0.07361 135 16 H 1S 0.02694 -0.03538 0.09044 -0.15052 -0.17342 136 2S -0.07423 0.03641 -0.06404 -0.02213 -0.07361 106 107 108 109 110 V V V V V Eigenvalues -- 2.10340 2.14162 2.15455 2.15732 2.23530 1 1 C 1S 0.00000 -0.01262 0.00000 -0.01092 0.00000 2 2S 0.00000 -0.05216 0.00000 -0.16410 0.00000 3 2PX 0.00000 0.00611 0.00000 -0.02365 0.00000 4 2PY 0.00000 -0.02966 0.00000 0.00980 0.00000 5 2PZ -0.10599 0.00000 -0.06290 0.00000 0.02462 6 3S 0.00000 0.19846 0.00000 0.46818 0.00000 7 3PX 0.00000 0.14979 0.00000 -0.18921 0.00000 8 3PY 0.00000 -0.54152 0.00000 -0.23291 0.00000 9 3PZ -0.64230 0.00000 -0.20391 0.00000 -0.10797 10 4XX 0.00000 -0.17928 0.00000 0.20035 0.00000 11 4YY 0.00000 -0.27322 0.00000 -0.10063 0.00000 12 4ZZ 0.00000 0.42236 0.00000 -0.10347 0.00000 13 4XY 0.00000 0.09001 0.00000 0.24782 0.00000 14 4XZ -0.10281 0.00000 -0.20132 0.00000 0.48414 15 4YZ 0.75640 0.00000 0.31751 0.00000 0.01329 16 2 O 1S 0.00000 0.01119 0.00000 0.03601 0.00000 17 2S 0.00000 0.42955 0.00000 0.32945 0.00000 18 2PX 0.00000 0.04763 0.00000 -0.09954 0.00000 19 2PY 0.00000 -0.09872 0.00000 -0.04284 0.00000 20 2PZ -0.13698 0.00000 -0.03920 0.00000 -0.06677 21 3S 0.00000 -1.27246 0.00000 -1.57192 0.00000 22 3PX 0.00000 0.09937 0.00000 0.02044 0.00000 23 3PY 0.00000 0.65788 0.00000 0.36524 0.00000 24 3PZ 0.38765 0.00000 0.07276 0.00000 0.33222 25 4XX 0.00000 0.04980 0.00000 0.09875 0.00000 26 4YY 0.00000 0.01199 0.00000 0.09744 0.00000 27 4ZZ 0.00000 0.08253 0.00000 -0.00584 0.00000 28 4XY 0.00000 0.11191 0.00000 0.03941 0.00000 29 4XZ 0.53060 0.00000 0.14195 0.00000 0.28937 30 4YZ -0.07080 0.00000 -0.00596 0.00000 -0.25282 31 3 C 1S 0.00000 -0.01285 0.00000 0.03582 0.00000 32 2S 0.00000 0.00446 0.00000 0.62507 0.00000 33 2PX 0.00000 -0.01979 0.00000 -0.03513 0.00000 34 2PY 0.00000 0.16349 0.00000 -0.12856 0.00000 35 2PZ -0.04791 0.00000 -0.02167 0.00000 -0.00417 36 3S 0.00000 0.35738 0.00000 -1.00860 0.00000 37 3PX 0.00000 -0.23364 0.00000 -0.09687 0.00000 38 3PY 0.00000 1.02191 0.00000 1.73784 0.00000 39 3PZ -0.16107 0.00000 -0.01181 0.00000 -0.23141 40 4XX 0.00000 0.21531 0.00000 -0.33031 0.00000 41 4YY 0.00000 -0.03318 0.00000 -0.04399 0.00000 42 4ZZ 0.00000 -0.24320 0.00000 0.42475 0.00000 43 4XY 0.00000 0.06969 0.00000 0.23061 0.00000 44 4XZ 0.29285 0.00000 -0.21540 0.00000 0.13402 45 4YZ 0.04645 0.00000 0.17201 0.00000 -0.38357 46 4 C 1S 0.00000 0.00935 0.00000 0.02323 0.00000 47 2S 0.00000 0.02754 0.00000 0.28331 0.00000 48 2PX 0.00000 -0.17370 0.00000 0.19430 0.00000 49 2PY 0.00000 -0.13189 0.00000 0.05858 0.00000 50 2PZ 0.03086 0.00000 -0.02415 0.00000 0.00184 51 3S 0.00000 0.28242 0.00000 -0.05441 0.00000 52 3PX 0.00000 -0.02775 0.00000 -0.03646 0.00000 53 3PY 0.00000 -0.44113 0.00000 -0.15608 0.00000 54 3PZ 0.18602 0.00000 -0.24323 0.00000 0.17369 55 4XX 0.00000 0.07008 0.00000 -0.08443 0.00000 56 4YY 0.00000 -0.13360 0.00000 -0.17750 0.00000 57 4ZZ 0.00000 0.07351 0.00000 0.32066 0.00000 58 4XY 0.00000 -0.21307 0.00000 -0.26098 0.00000 59 4XZ 0.35497 0.00000 -0.12504 0.00000 0.12675 60 4YZ -0.15308 0.00000 0.44286 0.00000 -0.01051 61 5 C 1S 0.00000 0.03133 0.00000 -0.00031 0.00000 62 2S 0.00000 0.56737 0.00000 0.07565 0.00000 63 2PX 0.00000 0.22149 0.00000 -0.01949 0.00000 64 2PY 0.00000 0.00869 0.00000 0.27667 0.00000 65 2PZ 0.01305 0.00000 0.04381 0.00000 0.01987 66 3S 0.00000 -1.23204 0.00000 -0.68320 0.00000 67 3PX 0.00000 -0.79047 0.00000 -0.31236 0.00000 68 3PY 0.00000 -0.16719 0.00000 0.08747 0.00000 69 3PZ -0.06057 0.00000 0.28317 0.00000 -0.22506 70 4XX 0.00000 -0.07402 0.00000 -0.04896 0.00000 71 4YY 0.00000 -0.28696 0.00000 0.07478 0.00000 72 4ZZ 0.00000 0.47967 0.00000 -0.01495 0.00000 73 4XY 0.00000 0.17282 0.00000 -0.00532 0.00000 74 4XZ -0.06566 0.00000 0.48474 0.00000 -0.27619 75 4YZ -0.17351 0.00000 0.18750 0.00000 0.03451 76 6 C 1S 0.00000 0.01389 0.00000 -0.03601 0.00000 77 2S 0.00000 0.24645 0.00000 -0.50939 0.00000 78 2PX 0.00000 -0.17220 0.00000 -0.16834 0.00000 79 2PY 0.00000 0.17151 0.00000 -0.11220 0.00000 80 2PZ -0.00960 0.00000 -0.00763 0.00000 0.03735 81 3S 0.00000 -0.08712 0.00000 1.16638 0.00000 82 3PX 0.00000 -0.13676 0.00000 0.29003 0.00000 83 3PY 0.00000 -0.02429 0.00000 0.85709 0.00000 84 3PZ -0.06158 0.00000 -0.04079 0.00000 0.36535 85 4XX 0.00000 -0.08474 0.00000 0.41621 0.00000 86 4YY 0.00000 -0.12310 0.00000 -0.04670 0.00000 87 4ZZ 0.00000 0.27573 0.00000 -0.45218 0.00000 88 4XY 0.00000 0.21822 0.00000 -0.03031 0.00000 89 4XZ -0.04917 0.00000 0.29600 0.00000 0.43512 90 4YZ -0.13289 0.00000 -0.18215 0.00000 0.43846 91 7 C 1S 0.00000 -0.01106 0.00000 -0.02696 0.00000 92 2S 0.00000 -0.31313 0.00000 -0.46087 0.00000 93 2PX 0.00000 -0.06497 0.00000 0.25786 0.00000 94 2PY 0.00000 -0.31538 0.00000 -0.06191 0.00000 95 2PZ 0.00721 0.00000 -0.03602 0.00000 -0.06087 96 3S 0.00000 -0.43761 0.00000 -0.15560 0.00000 97 3PX 0.00000 -0.36291 0.00000 -0.05626 0.00000 98 3PY 0.00000 -0.23418 0.00000 0.15861 0.00000 99 3PZ 0.08640 0.00000 -0.24980 0.00000 -0.33887 100 4XX 0.00000 0.07549 0.00000 0.23055 0.00000 101 4YY 0.00000 0.12885 0.00000 0.12619 0.00000 102 4ZZ 0.00000 -0.29970 0.00000 -0.48731 0.00000 103 4XY 0.00000 0.02345 0.00000 0.16454 0.00000 104 4XZ -0.12695 0.00000 0.15400 0.00000 0.51626 105 4YZ 0.17039 0.00000 -0.45333 0.00000 -0.20539 106 8 C 1S 0.00000 -0.03465 0.00000 -0.00154 0.00000 107 2S 0.00000 -0.44783 0.00000 0.05092 0.00000 108 2PX 0.00000 0.07617 0.00000 -0.11168 0.00000 109 2PY 0.00000 0.10537 0.00000 0.33535 0.00000 110 2PZ -0.03325 0.00000 0.02861 0.00000 -0.04197 111 3S 0.00000 1.66073 0.00000 0.93950 0.00000 112 3PX 0.00000 -0.94772 0.00000 -0.63354 0.00000 113 3PY 0.00000 -0.73672 0.00000 -0.06929 0.00000 114 3PZ -0.00151 0.00000 0.28455 0.00000 0.16148 115 4XX 0.00000 -0.09130 0.00000 -0.10231 0.00000 116 4YY 0.00000 0.43455 0.00000 0.02058 0.00000 117 4ZZ 0.00000 -0.38857 0.00000 0.10768 0.00000 118 4XY 0.00000 0.06335 0.00000 0.12476 0.00000 119 4XZ 0.11309 0.00000 -0.45918 0.00000 0.00317 120 4YZ 0.06773 0.00000 -0.24032 0.00000 -0.30969 121 9 H 1S 0.00000 0.16019 0.00000 0.10419 0.00000 122 2S 0.00000 0.08992 0.00000 0.12486 0.00000 123 10 H 1S 0.00000 -0.04937 0.00000 -0.01801 0.00000 124 2S 0.00000 0.08278 0.00000 0.09108 0.00000 125 11 H 1S 0.00000 0.01506 0.00000 0.06628 0.00000 126 2S 0.00000 -0.03352 0.00000 0.24681 0.00000 127 12 H 1S 0.00000 -0.00584 0.00000 0.03574 0.00000 128 2S 0.00000 -0.20359 0.00000 -0.04453 0.00000 129 13 H 1S 0.00000 -0.06767 0.00000 -0.03668 0.00000 130 2S 0.00000 0.07808 0.00000 0.01066 0.00000 131 14 H 1S 0.00000 0.26543 0.00000 0.05873 0.00000 132 2S 0.00000 0.12428 0.00000 0.01360 0.00000 133 15 H 1S 0.44044 -0.23293 0.24539 0.01128 -0.16423 134 2S 0.10142 -0.04087 -0.03453 -0.08708 0.10787 135 16 H 1S -0.44044 -0.23293 -0.24539 0.01128 0.16423 136 2S -0.10142 -0.04087 0.03453 -0.08708 -0.10787 111 112 113 114 115 V V V V V Eigenvalues -- 2.24332 2.27460 2.31375 2.35430 2.37008 1 1 C 1S -0.01225 0.00000 0.00000 -0.00115 0.00000 2 2S -0.08123 0.00000 0.00000 0.12440 0.00000 3 2PX -0.08697 0.00000 0.00000 -0.13957 0.00000 4 2PY -0.05836 0.00000 0.00000 -0.01247 0.00000 5 2PZ 0.00000 -0.06021 0.00119 0.00000 -0.00124 6 3S 0.61109 0.00000 0.00000 0.16488 0.00000 7 3PX -0.02875 0.00000 0.00000 -0.03573 0.00000 8 3PY -0.83451 0.00000 0.00000 0.06622 0.00000 9 3PZ 0.00000 -0.07782 -0.00685 0.00000 -0.16688 10 4XX 0.21360 0.00000 0.00000 -0.22804 0.00000 11 4YY -0.78597 0.00000 0.00000 0.58219 0.00000 12 4ZZ 0.57216 0.00000 0.00000 -0.37161 0.00000 13 4XY 0.07704 0.00000 0.00000 0.44028 0.00000 14 4XZ 0.00000 -0.46433 0.03564 0.00000 0.55154 15 4YZ 0.00000 0.22873 -0.00648 0.00000 0.06667 16 2 O 1S 0.02897 0.00000 0.00000 0.01439 0.00000 17 2S 0.55408 0.00000 0.00000 0.50440 0.00000 18 2PX 0.03431 0.00000 0.00000 0.07574 0.00000 19 2PY -0.12777 0.00000 0.00000 -0.09746 0.00000 20 2PZ 0.00000 -0.02387 -0.00253 0.00000 -0.06283 21 3S -1.79780 0.00000 0.00000 -1.36024 0.00000 22 3PX -0.57838 0.00000 0.00000 -0.42672 0.00000 23 3PY 0.68208 0.00000 0.00000 0.64493 0.00000 24 3PZ 0.00000 0.00306 0.01594 0.00000 0.31069 25 4XX 0.07570 0.00000 0.00000 -0.14516 0.00000 26 4YY 0.00457 0.00000 0.00000 -0.15756 0.00000 27 4ZZ 0.10728 0.00000 0.00000 0.40035 0.00000 28 4XY 0.17798 0.00000 0.00000 0.46699 0.00000 29 4XZ 0.00000 -0.11804 0.02979 0.00000 0.50483 30 4YZ 0.00000 -0.16792 0.00122 0.00000 -0.18289 31 3 C 1S 0.01266 0.00000 0.00000 0.00932 0.00000 32 2S 0.25402 0.00000 0.00000 0.28713 0.00000 33 2PX 0.16612 0.00000 0.00000 0.31724 0.00000 34 2PY 0.02091 0.00000 0.00000 0.11423 0.00000 35 2PZ 0.00000 -0.05458 -0.08405 0.00000 0.01954 36 3S 0.12176 0.00000 0.00000 -0.91036 0.00000 37 3PX 2.13329 0.00000 0.00000 2.34172 0.00000 38 3PY 0.49585 0.00000 0.00000 0.56866 0.00000 39 3PZ 0.00000 -0.13940 -0.01413 0.00000 -0.00285 40 4XX -0.04580 0.00000 0.00000 -0.17351 0.00000 41 4YY -0.03465 0.00000 0.00000 0.05347 0.00000 42 4ZZ 0.08372 0.00000 0.00000 -0.00444 0.00000 43 4XY 0.12813 0.00000 0.00000 -0.05921 0.00000 44 4XZ 0.00000 -0.37047 0.01355 0.00000 -0.52374 45 4YZ 0.00000 0.18212 0.07253 0.00000 -0.23048 46 4 C 1S -0.02858 0.00000 0.00000 -0.04630 0.00000 47 2S -0.42888 0.00000 0.00000 -0.39064 0.00000 48 2PX 0.07219 0.00000 0.00000 0.14426 0.00000 49 2PY 0.24131 0.00000 0.00000 0.15528 0.00000 50 2PZ 0.00000 -0.04314 -0.06050 0.00000 -0.08673 51 3S 2.00307 0.00000 0.00000 2.86871 0.00000 52 3PX 1.13353 0.00000 0.00000 1.51900 0.00000 53 3PY -0.12217 0.00000 0.00000 -0.06386 0.00000 54 3PZ 0.00000 0.12884 -0.11963 0.00000 -0.13574 55 4XX 0.21537 0.00000 0.00000 0.51065 0.00000 56 4YY 0.01037 0.00000 0.00000 -0.11565 0.00000 57 4ZZ -0.28883 0.00000 0.00000 -0.39850 0.00000 58 4XY 0.03297 0.00000 0.00000 -0.11831 0.00000 59 4XZ 0.00000 -0.10690 0.29656 0.00000 -0.36266 60 4YZ 0.00000 -0.25231 0.54147 0.00000 0.10734 61 5 C 1S -0.02708 0.00000 0.00000 -0.00972 0.00000 62 2S -0.14301 0.00000 0.00000 0.17211 0.00000 63 2PX -0.00087 0.00000 0.00000 0.13618 0.00000 64 2PY -0.07754 0.00000 0.00000 -0.06323 0.00000 65 2PZ 0.00000 -0.07052 0.05729 0.00000 -0.03958 66 3S 0.07234 0.00000 0.00000 -0.38168 0.00000 67 3PX 0.02336 0.00000 0.00000 -0.39180 0.00000 68 3PY 0.18170 0.00000 0.00000 -0.01139 0.00000 69 3PZ 0.00000 -0.30654 0.11251 0.00000 0.07347 70 4XX -0.06165 0.00000 0.00000 -0.12665 0.00000 71 4YY 0.34085 0.00000 0.00000 0.20888 0.00000 72 4ZZ -0.33157 0.00000 0.00000 -0.07326 0.00000 73 4XY -0.00225 0.00000 0.00000 -0.11390 0.00000 74 4XZ 0.00000 -0.51956 0.06443 0.00000 0.03736 75 4YZ 0.00000 0.21505 0.62421 0.00000 0.25701 76 6 C 1S -0.00174 0.00000 0.00000 0.00878 0.00000 77 2S -0.03623 0.00000 0.00000 0.03759 0.00000 78 2PX 0.19847 0.00000 0.00000 0.14322 0.00000 79 2PY -0.06956 0.00000 0.00000 -0.04129 0.00000 80 2PZ 0.00000 0.03769 0.09581 0.00000 -0.02103 81 3S 0.15893 0.00000 0.00000 0.08087 0.00000 82 3PX 0.05161 0.00000 0.00000 0.05192 0.00000 83 3PY 0.21682 0.00000 0.00000 0.07628 0.00000 84 3PZ 0.00000 0.30480 0.02634 0.00000 -0.11237 85 4XX 0.07972 0.00000 0.00000 0.04951 0.00000 86 4YY -0.07401 0.00000 0.00000 -0.16145 0.00000 87 4ZZ 0.00839 0.00000 0.00000 0.12435 0.00000 88 4XY 0.07546 0.00000 0.00000 0.17406 0.00000 89 4XZ 0.00000 -0.25441 0.05480 0.00000 -0.48806 90 4YZ 0.00000 0.55648 0.10819 0.00000 -0.00725 91 7 C 1S 0.02805 0.00000 0.00000 0.00669 0.00000 92 2S 0.14090 0.00000 0.00000 -0.08727 0.00000 93 2PX 0.07399 0.00000 0.00000 0.05641 0.00000 94 2PY 0.01099 0.00000 0.00000 -0.08461 0.00000 95 2PZ 0.00000 0.04484 0.04844 0.00000 0.05505 96 3S -1.44695 0.00000 0.00000 -0.61126 0.00000 97 3PX -0.20531 0.00000 0.00000 -0.10996 0.00000 98 3PY -0.65180 0.00000 0.00000 -0.31138 0.00000 99 3PZ 0.00000 -0.20354 0.09495 0.00000 0.13937 100 4XX -0.11390 0.00000 0.00000 -0.04740 0.00000 101 4YY -0.11111 0.00000 0.00000 0.01513 0.00000 102 4ZZ 0.25215 0.00000 0.00000 0.00555 0.00000 103 4XY -0.21317 0.00000 0.00000 -0.22934 0.00000 104 4XZ 0.00000 0.11515 0.34201 0.00000 -0.38872 105 4YZ 0.00000 -0.19354 0.50873 0.00000 -0.05246 106 8 C 1S 0.02378 0.00000 0.00000 0.01187 0.00000 107 2S 0.35685 0.00000 0.00000 0.09682 0.00000 108 2PX -0.13340 0.00000 0.00000 -0.00242 0.00000 109 2PY -0.03176 0.00000 0.00000 -0.11368 0.00000 110 2PZ 0.00000 0.03630 -0.05336 0.00000 0.05039 111 3S -0.56754 0.00000 0.00000 -0.57755 0.00000 112 3PX 0.20046 0.00000 0.00000 -0.19488 0.00000 113 3PY -1.73764 0.00000 0.00000 -1.09337 0.00000 114 3PZ 0.00000 0.22620 -0.10559 0.00000 -0.03560 115 4XX -0.04461 0.00000 0.00000 -0.14355 0.00000 116 4YY -0.12399 0.00000 0.00000 0.04576 0.00000 117 4ZZ 0.26745 0.00000 0.00000 0.11791 0.00000 118 4XY 0.15530 0.00000 0.00000 0.17361 0.00000 119 4XZ 0.00000 -0.31410 0.06564 0.00000 0.04020 120 4YZ 0.00000 0.19733 0.58848 0.00000 0.08269 121 9 H 1S 0.14251 0.00000 0.00000 0.15345 0.00000 122 2S -0.17142 0.00000 0.00000 0.15473 0.00000 123 10 H 1S -0.01228 0.00000 0.00000 -0.11715 0.00000 124 2S -0.02555 0.00000 0.00000 -0.00816 0.00000 125 11 H 1S 0.04122 0.00000 0.00000 0.04796 0.00000 126 2S 0.05680 0.00000 0.00000 0.00270 0.00000 127 12 H 1S 0.02735 0.00000 0.00000 0.07286 0.00000 128 2S 0.05191 0.00000 0.00000 -0.08378 0.00000 129 13 H 1S -0.04373 0.00000 0.00000 -0.18820 0.00000 130 2S 0.15164 0.00000 0.00000 0.21083 0.00000 131 14 H 1S 0.59522 0.00000 0.00000 -0.38550 0.00000 132 2S 0.10012 0.00000 0.00000 0.07810 0.00000 133 15 H 1S -0.37720 0.28307 -0.01208 0.18476 -0.14872 134 2S -0.05794 -0.10148 0.00990 -0.09805 0.13040 135 16 H 1S -0.37720 -0.28307 0.01208 0.18476 0.14872 136 2S -0.05794 0.10148 -0.00990 -0.09805 -0.13040 116 117 118 119 120 V V V V V Eigenvalues -- 2.51774 2.54602 2.59447 2.62632 2.66517 1 1 C 1S -0.02103 0.00000 0.01407 -0.03981 -0.03267 2 2S 0.04752 0.00000 0.11283 0.18799 0.13565 3 2PX -0.21690 0.00000 0.00079 -0.44637 -0.30793 4 2PY -0.06955 0.00000 -0.02068 -0.11455 -0.07146 5 2PZ 0.00000 0.01299 0.00000 0.00000 0.00000 6 3S 0.51387 0.00000 -0.30270 1.17667 0.73780 7 3PX -0.19982 0.00000 0.05360 -0.57785 -0.19579 8 3PY 0.15365 0.00000 0.26010 -0.19006 -0.08604 9 3PZ 0.00000 0.09208 0.00000 0.00000 0.00000 10 4XX 0.32725 0.00000 0.06122 0.44924 0.25968 11 4YY -0.10615 0.00000 -0.10416 -0.20337 -0.11147 12 4ZZ -0.22524 0.00000 0.05858 -0.30441 -0.23094 13 4XY 0.04288 0.00000 -0.11675 0.30268 0.10561 14 4XZ 0.00000 0.43343 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.18423 0.00000 0.00000 0.00000 16 2 O 1S 0.02950 0.00000 -0.00651 0.04930 0.04547 17 2S 0.69056 0.00000 -0.08225 0.13881 0.93560 18 2PX -0.11959 0.00000 0.00520 0.07642 -0.02401 19 2PY -0.09923 0.00000 -0.01674 0.15796 -0.08258 20 2PZ 0.00000 0.02671 0.00000 0.00000 0.00000 21 3S -2.24975 0.00000 0.35231 -0.95538 -3.03773 22 3PX 0.03163 0.00000 -0.10624 -1.16068 -0.28366 23 3PY 0.42360 0.00000 -0.11291 -0.54443 0.87560 24 3PZ 0.00000 -0.18349 0.00000 0.00000 0.00000 25 4XX -0.06549 0.00000 0.01647 -0.54680 -0.06790 26 4YY -0.11862 0.00000 0.02189 0.40242 -0.33805 27 4ZZ 0.33455 0.00000 -0.04852 0.30465 0.56621 28 4XY -0.35030 0.00000 -0.07055 -0.05566 -0.28295 29 4XZ 0.00000 0.31426 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.67139 0.00000 0.00000 0.00000 31 3 C 1S 0.06976 0.00000 0.02754 0.00692 -0.02493 32 2S 0.62645 0.00000 0.03490 -0.25245 0.64897 33 2PX -0.05500 0.00000 -0.04614 -0.07476 -0.04578 34 2PY 0.40703 0.00000 -0.01618 -0.06355 0.45447 35 2PZ 0.00000 0.05868 0.00000 0.00000 0.00000 36 3S -3.65548 0.00000 -0.98322 -0.04445 -1.70299 37 3PX -0.31921 0.00000 1.13015 0.20583 0.50391 38 3PY 3.09821 0.00000 -0.06434 -0.46070 2.54926 39 3PZ 0.00000 -0.01467 0.00000 0.00000 0.00000 40 4XX -0.21352 0.00000 -0.12046 -0.31167 0.19018 41 4YY -0.26691 0.00000 -0.02929 0.19143 -0.04425 42 4ZZ 0.42144 0.00000 0.20060 0.07391 -0.36252 43 4XY 0.22223 0.00000 -0.14385 0.42292 0.19784 44 4XZ 0.00000 0.22666 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.74655 0.00000 0.00000 0.00000 46 4 C 1S -0.01762 0.00000 -0.07183 -0.01272 -0.01756 47 2S -0.14110 0.00000 -0.33897 -0.02394 -0.40967 48 2PX 0.11894 0.00000 -0.01349 0.09018 -0.19595 49 2PY 0.05923 0.00000 -0.10938 0.05091 -0.08969 50 2PZ 0.00000 0.00966 0.00000 0.00000 0.00000 51 3S 1.30221 0.00000 3.02062 0.46208 3.01374 52 3PX 0.61507 0.00000 0.87866 -0.06516 1.01144 53 3PY -0.91954 0.00000 -0.97151 -0.25128 -1.83106 54 3PZ 0.00000 0.10708 0.00000 0.00000 0.00000 55 4XX 0.20591 0.00000 0.03778 -0.13099 -0.11643 56 4YY -0.05374 0.00000 0.52804 0.18781 0.22494 57 4ZZ -0.12124 0.00000 -0.54929 -0.08292 -0.07081 58 4XY -0.01326 0.00000 -0.15113 0.45689 -0.23725 59 4XZ 0.00000 0.28999 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.05231 0.00000 0.00000 0.00000 61 5 C 1S -0.03733 0.00000 0.04961 0.01124 0.07752 62 2S -0.15146 0.00000 0.11809 0.04902 0.30356 63 2PX 0.03893 0.00000 -0.10526 0.01475 -0.23443 64 2PY -0.15387 0.00000 -0.17430 -0.26507 0.23711 65 2PZ 0.00000 -0.01855 0.00000 0.00000 0.00000 66 3S 0.42399 0.00000 -1.81565 -0.52956 -5.02082 67 3PX 0.38273 0.00000 -0.77581 -0.18230 -2.54625 68 3PY -0.41206 0.00000 -0.49289 0.01970 0.00116 69 3PZ 0.00000 -0.09689 0.00000 0.00000 0.00000 70 4XX 0.33999 0.00000 -0.25130 -0.24599 -0.37861 71 4YY -0.00153 0.00000 -0.20679 0.10314 -0.16070 72 4ZZ -0.35961 0.00000 0.38429 0.08779 0.47984 73 4XY -0.10210 0.00000 -0.25406 0.02714 0.31672 74 4XZ 0.00000 -0.16480 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.14212 0.00000 0.00000 0.00000 76 6 C 1S 0.05432 0.00000 0.03175 0.01549 -0.10154 77 2S 0.09842 0.00000 0.09815 -0.05175 -0.39272 78 2PX -0.05973 0.00000 -0.27511 -0.11388 -0.05792 79 2PY -0.10295 0.00000 0.02238 -0.00139 0.21314 80 2PZ 0.00000 0.00985 0.00000 0.00000 0.00000 81 3S -1.24800 0.00000 -1.26538 -0.09568 5.34847 82 3PX -0.03695 0.00000 -0.96808 -0.26268 0.49775 83 3PY -0.50196 0.00000 -0.35145 -0.06889 2.85987 84 3PZ 0.00000 0.06968 0.00000 0.00000 0.00000 85 4XX -0.23542 0.00000 -0.35694 -0.49315 0.25656 86 4YY -0.27369 0.00000 0.09122 0.47119 0.41825 87 4ZZ 0.49880 0.00000 0.24681 0.09006 -0.65056 88 4XY -0.04815 0.00000 -0.45930 0.23192 -0.30279 89 4XZ 0.00000 -0.18201 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.15036 0.00000 0.00000 0.00000 91 7 C 1S -0.01055 0.00000 -0.08509 -0.01019 0.05042 92 2S 0.10799 0.00000 -0.27588 0.07807 0.37962 93 2PX -0.22710 0.00000 -0.13114 -0.23789 0.15763 94 2PY -0.11691 0.00000 0.12761 -0.10984 0.12738 95 2PZ 0.00000 -0.00474 0.00000 0.00000 0.00000 96 3S -0.60350 0.00000 3.46503 0.22684 -3.98707 97 3PX 0.02791 0.00000 -1.05035 -0.14879 1.65716 98 3PY -0.67354 0.00000 1.19167 0.04203 -1.54449 99 3PZ 0.00000 -0.07058 0.00000 0.00000 0.00000 100 4XX 0.35104 0.00000 0.39740 0.02504 -0.27087 101 4YY -0.25328 0.00000 0.32418 0.03372 -0.00188 102 4ZZ -0.11336 0.00000 -0.64811 -0.06138 0.29547 103 4XY 0.07758 0.00000 -0.18548 0.30777 -0.00302 104 4XZ 0.00000 -0.07565 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.22024 0.00000 0.00000 0.00000 106 8 C 1S -0.07824 0.00000 0.05380 -0.00657 -0.01969 107 2S -0.38851 0.00000 0.30758 0.09612 -0.24939 108 2PX -0.13234 0.00000 -0.00087 -0.09197 -0.02709 109 2PY 0.18818 0.00000 0.14471 0.24025 -0.03051 110 2PZ 0.00000 0.06840 0.00000 0.00000 0.00000 111 3S 4.15489 0.00000 -2.55917 -0.33413 3.09567 112 3PX -2.31870 0.00000 0.97681 0.11982 -1.98502 113 3PY 0.47982 0.00000 0.71006 -0.22810 -0.39576 114 3PZ 0.00000 0.09769 0.00000 0.00000 0.00000 115 4XX 0.55181 0.00000 -0.18059 -0.27923 0.30049 116 4YY 0.08844 0.00000 -0.21070 0.30124 -0.14206 117 4ZZ -0.59365 0.00000 0.39592 -0.04177 -0.06374 118 4XY -0.25178 0.00000 -0.40481 -0.14437 -0.15421 119 4XZ 0.00000 -0.30498 0.00000 0.00000 0.00000 120 4YZ 0.00000 -0.06713 0.00000 0.00000 0.00000 121 9 H 1S -0.25850 0.00000 0.16354 0.18112 -0.02209 122 2S 0.70178 0.00000 -0.18616 -0.10065 0.52282 123 10 H 1S -0.01167 0.00000 -0.29561 0.13746 0.00646 124 2S -0.11244 0.00000 0.46848 -0.02723 -0.46351 125 11 H 1S 0.20052 0.00000 0.10285 -0.28474 -0.07566 126 2S -0.18472 0.00000 -0.18737 0.06600 0.67631 127 12 H 1S -0.18195 0.00000 0.18217 0.13123 0.10329 128 2S 0.15932 0.00000 -0.28552 -0.09857 -0.55778 129 13 H 1S 0.03852 0.00000 -0.27194 0.18929 -0.04067 130 2S 0.25495 0.00000 0.37056 -0.09814 0.46329 131 14 H 1S -0.04247 0.00000 0.04941 0.00900 -0.03965 132 2S -0.15741 0.00000 -0.10569 -0.06209 -0.07481 133 15 H 1S 0.06656 -0.22219 0.00717 0.00009 0.01425 134 2S -0.11120 0.06092 0.05467 -0.06203 -0.14179 135 16 H 1S 0.06656 0.22219 0.00717 0.00009 0.01425 136 2S -0.11120 -0.06092 0.05467 -0.06203 -0.14179 121 122 123 124 125 V V V V V Eigenvalues -- 2.67283 2.73233 2.74646 2.78763 2.88889 1 1 C 1S 0.00000 0.00033 -0.00336 -0.04410 -0.02723 2 2S 0.00000 0.07719 -0.17193 0.15758 0.17170 3 2PX 0.00000 -0.07580 0.12918 -0.35137 -0.28039 4 2PY 0.00000 0.00324 0.07834 -0.09272 -0.06289 5 2PZ -0.01251 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.05645 -0.07041 1.09788 0.53448 7 3PX 0.00000 0.02818 0.11961 -0.42802 -0.26246 8 3PY 0.00000 -0.02288 -0.22877 -0.38741 0.02602 9 3PZ -0.02246 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.04351 -0.13605 0.21323 0.32424 11 4YY 0.00000 -0.06188 0.09019 -0.12495 -0.22617 12 4ZZ 0.00000 0.00378 0.04305 -0.22173 -0.16736 13 4XY 0.00000 -0.04223 -0.06222 0.29476 0.01578 14 4XZ 0.19910 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00757 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 -0.00081 -0.01266 0.03478 0.04244 17 2S 0.00000 0.20597 0.03637 0.35137 0.26870 18 2PX 0.00000 0.04112 -0.02691 0.07876 -0.00454 19 2PY 0.00000 -0.02960 -0.00338 0.00335 0.03693 20 2PZ -0.01275 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 -0.60638 -0.26616 -0.99937 -1.13378 22 3PX 0.00000 -0.31890 0.42478 -0.89522 -0.27166 23 3PY 0.00000 0.27557 0.27913 -0.00857 -0.05572 24 3PZ 0.01446 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.01482 0.20080 -0.38970 -0.25781 26 4YY 0.00000 -0.14145 -0.19137 0.16312 0.17487 27 4ZZ 0.00000 0.07146 -0.12695 0.36976 0.29766 28 4XY 0.00000 -0.04386 -0.05013 0.03337 -0.45582 29 4XZ 0.24789 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.13311 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00021 0.00397 -0.11881 -0.02898 32 2S 0.00000 0.31987 0.39613 -0.33232 0.03922 33 2PX 0.00000 0.34376 -0.20523 -0.13172 -0.11754 34 2PY 0.00000 -0.13407 0.01981 -0.17048 0.08039 35 2PZ 0.01670 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.78394 -0.68255 6.61530 0.77548 37 3PX 0.00000 2.10653 -0.80902 -0.70222 -0.81936 38 3PY 0.00000 0.47556 1.44676 -2.83999 0.19931 39 3PZ -0.00416 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.10203 0.05739 0.57559 -0.11782 41 4YY 0.00000 0.19451 0.03769 -0.02130 0.19118 42 4ZZ 0.00000 -0.04975 0.00270 -0.65192 -0.19156 43 4XY 0.00000 -0.28922 0.12286 0.14588 -0.21916 44 4XZ -0.49388 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.31356 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.08253 -0.00081 0.08403 0.01372 47 2S 0.00000 -0.15321 0.00030 0.39464 0.13199 48 2PX 0.00000 -0.04489 -0.05912 -0.34020 -0.00303 49 2PY 0.00000 -0.37238 -0.12422 -0.14362 -0.17500 50 2PZ 0.00154 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 4.44759 0.74662 -5.02671 -0.42635 52 3PX 0.00000 1.20614 -0.64185 -2.29305 -0.92700 53 3PY 0.00000 -1.44277 -1.28160 1.84546 -0.39894 54 3PZ 0.02561 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.06206 -0.53250 -0.56176 -0.11918 56 4YY 0.00000 0.47540 0.58992 0.10414 0.22853 57 4ZZ 0.00000 -0.48687 -0.00065 0.46151 0.05330 58 4XY 0.00000 0.48148 -0.28723 0.07297 -0.16999 59 4XZ -0.36994 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.38303 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.06440 0.00614 -0.04099 -0.02240 62 2S 0.00000 0.18054 0.06435 -0.47600 0.04606 63 2PX 0.00000 -0.03231 -0.06505 -0.05493 0.17664 64 2PY 0.00000 -0.44296 -0.15422 0.06074 -0.23502 65 2PZ -0.00641 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -3.05442 -1.73985 3.97574 1.07000 67 3PX 0.00000 -1.60050 -0.35794 2.39148 0.67441 68 3PY 0.00000 -1.09339 -0.91329 0.40099 -1.35302 69 3PZ -0.02117 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.34166 -0.24988 0.41235 0.20493 71 4YY 0.00000 -0.70576 0.10769 -0.20472 -0.03573 72 4ZZ 0.00000 0.38737 0.02497 -0.19997 -0.11951 73 4XY 0.00000 -0.32914 -0.61225 0.00679 -0.67205 74 4XZ 0.08029 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.52200 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.01491 -0.00516 0.04857 0.00025 77 2S 0.00000 -0.25817 -0.33271 0.33701 0.06170 78 2PX 0.00000 -0.22498 0.14343 -0.13507 0.53366 79 2PY 0.00000 -0.02674 -0.22799 -0.08304 -0.16000 80 2PZ 0.00276 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 1.25053 0.98854 -4.51435 -0.28314 82 3PX 0.00000 0.48722 0.35106 -1.11972 1.65092 83 3PY 0.00000 0.92146 0.98530 -2.00305 -0.76813 84 3PZ 0.01169 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.10682 -0.18933 -0.01438 0.52372 86 4YY 0.00000 -0.08466 0.14378 -0.34529 -0.52429 87 4ZZ 0.00000 -0.07480 -0.01708 0.24532 -0.00851 88 4XY 0.00000 0.23095 0.07878 -0.40349 0.64316 89 4XZ 0.48985 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.14882 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 -0.00548 0.06263 -0.04070 0.01335 92 2S 0.00000 0.03312 0.16261 -0.33113 -0.17766 93 2PX 0.00000 0.13470 -0.22132 -0.07788 0.33897 94 2PY 0.00000 0.01109 -0.42087 0.00466 0.12550 95 2PZ -0.00363 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 -1.39049 -3.34028 3.80849 -0.19655 97 3PX 0.00000 -0.13423 0.34726 -2.17464 1.13946 98 3PY 0.00000 -0.49216 -1.89254 1.08396 1.12530 99 3PZ -0.00820 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.16636 0.28026 0.46032 -0.69637 101 4YY 0.00000 -0.24733 -0.67959 -0.20451 0.58619 102 4ZZ 0.00000 -0.05704 0.36188 -0.19634 0.08253 103 4XY 0.00000 0.44667 -0.30561 -0.29128 -0.19520 104 4XZ 0.39505 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.32792 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.03420 -0.07334 0.06331 0.01262 107 2S 0.00000 -0.05498 -0.14729 0.47563 -0.09221 108 2PX 0.00000 0.09549 -0.15626 0.02766 0.15493 109 2PY 0.00000 -0.06888 -0.29984 -0.21034 0.05493 110 2PZ 0.01555 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 -0.39922 4.10010 -4.48308 -0.72043 112 3PX 0.00000 0.03265 -1.54072 2.82261 -0.04949 113 3PY 0.00000 -1.37170 -1.08743 -0.55754 1.01424 114 3PZ 0.01083 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.21025 -0.26454 -0.20322 -0.18245 116 4YY 0.00000 -0.36128 0.70385 -0.06553 0.00217 117 4ZZ 0.00000 0.22616 -0.41048 0.33407 0.08098 118 4XY 0.00000 0.65263 0.41213 0.22697 -0.26854 119 4XZ -0.15796 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.52495 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 -0.14165 0.08448 0.02976 0.12578 122 2S 0.00000 0.16732 0.21855 -0.69794 -0.06551 123 10 H 1S 0.00000 0.25824 -0.02907 -0.09508 -0.07601 124 2S 0.00000 -0.13334 -0.33749 0.54331 0.04536 125 11 H 1S 0.00000 0.02457 -0.01273 0.22436 0.03171 126 2S 0.00000 0.22999 0.25623 -0.58105 -0.06418 127 12 H 1S 0.00000 -0.15181 0.24535 -0.11743 0.00833 128 2S 0.00000 -0.34067 -0.18599 0.57473 0.08675 129 13 H 1S 0.00000 0.06943 -0.15592 0.05606 -0.10315 130 2S 0.00000 0.33957 0.21540 -0.69236 0.00245 131 14 H 1S 0.00000 0.02245 -0.01021 0.00009 0.02820 132 2S 0.00000 -0.00633 0.12638 0.03073 -0.10359 133 15 H 1S -0.05892 -0.02593 -0.03382 -0.04194 0.00150 134 2S 0.03211 -0.02313 -0.01817 -0.07015 -0.02910 135 16 H 1S 0.05892 -0.02593 -0.03382 -0.04194 0.00150 136 2S -0.03211 -0.02313 -0.01817 -0.07015 -0.02910 126 127 128 129 130 V V V V V Eigenvalues -- 2.98865 3.17218 3.42688 4.05273 4.09513 1 1 C 1S 0.01622 0.02086 -0.01721 -0.18987 -0.04666 2 2S -0.07866 -0.10088 0.10752 1.13771 0.31623 3 2PX 0.24826 0.23225 -0.12200 0.09046 0.01784 4 2PY 0.05602 -0.00716 -0.04369 0.05484 0.00974 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.67996 -0.34857 0.36762 -0.09136 -0.05607 7 3PX 0.43045 0.16523 -0.18222 0.35851 0.09918 8 3PY 0.12508 0.06967 -0.04135 0.01443 0.04793 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.24715 -0.30356 0.07069 -0.66154 -0.16902 11 4YY 0.11193 0.21846 -0.09018 -0.72733 -0.19394 12 4ZZ 0.10386 0.11120 -0.07361 -0.74380 -0.18884 13 4XY -0.21162 0.08258 0.07717 -0.00799 -0.01196 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.02983 -0.04862 -0.00231 -0.35312 -0.09038 17 2S 0.40242 -0.20509 0.01516 -0.38895 -0.10826 18 2PX -0.03784 0.01425 0.00681 -0.05884 -0.01760 19 2PY 0.04726 -0.05526 -0.09900 0.18282 0.01730 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -1.38099 1.04134 0.37996 4.47634 1.19327 22 3PX 1.00491 0.13100 -0.34648 0.50887 0.11131 23 3PY 1.61719 -0.01083 -0.38628 -0.47772 -0.20321 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.75514 0.20545 -0.25855 -0.99979 -0.27062 26 4YY -1.07200 -0.21099 0.33110 -1.30371 -0.25124 27 4ZZ 0.29440 -0.26969 0.04518 -1.22596 -0.31855 28 4XY -0.27503 0.61424 0.00863 -0.02259 0.01380 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.10188 0.02630 -0.04733 0.22912 -0.02881 32 2S 0.33404 -0.13363 -0.28335 -1.68618 0.23750 33 2PX 0.16370 -0.34079 -0.06260 0.06006 -0.00330 34 2PY 0.58530 0.04001 -0.23361 0.14111 -0.06747 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 5.50223 -0.39799 3.38929 -0.44781 -0.25693 37 3PX -0.23015 -1.15412 -0.51690 -0.98947 -0.22301 38 3PY -0.51358 0.20282 -2.17515 -1.56676 -0.37057 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.34653 0.59538 0.65780 0.82541 -0.07272 41 4YY 0.78095 -0.57125 -0.40164 1.17326 -0.08942 42 4ZZ -0.62264 0.16160 -0.16939 0.95168 -0.08938 43 4XY 0.35719 0.81953 -0.47222 0.01971 -0.05231 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.04308 -0.00785 0.07641 0.17703 -0.08333 47 2S 0.36844 -0.04832 -0.00956 -0.94010 0.66618 48 2PX 0.07285 -0.33286 -0.06420 -0.05788 -0.01303 49 2PY 0.10829 -0.17369 0.08272 -0.04903 -0.09155 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -4.02766 0.29046 -3.60157 -1.72454 -0.15284 52 3PX -1.38546 -0.91331 -1.24478 -0.56404 -0.12943 53 3PY 1.64714 -0.90789 1.64717 0.73212 0.25728 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.12504 -0.63459 -0.12339 0.54099 -0.35810 56 4YY -0.15060 0.52154 -0.02779 0.62310 -0.28654 57 4ZZ 0.18062 -0.02072 0.32396 0.68707 -0.31913 58 4XY 0.06722 0.15185 -0.67806 0.02655 0.04705 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.06579 0.00446 -0.07180 0.00595 -0.21449 62 2S -0.36425 -0.01821 -0.00884 -0.14103 1.43909 63 2PX 0.08480 0.00689 0.09562 0.00482 0.05902 64 2PY -0.06712 -0.30300 0.04334 -0.05620 -0.05698 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 4.41837 -0.33580 3.74639 0.95146 0.64709 67 3PX 2.51495 0.12882 1.94845 0.43706 0.00972 68 3PY 0.59314 -1.16772 0.46177 0.18528 0.06310 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00166 0.13324 -0.45298 0.07364 -0.81448 71 4YY 0.32028 -0.20071 0.61906 0.00045 -0.79089 72 4ZZ -0.29525 0.02395 -0.30397 0.03596 -0.82789 73 4XY -0.01397 -0.37584 -0.25151 -0.03565 -0.06678 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.05797 0.00387 0.06948 -0.05228 -0.28182 77 2S 0.26036 -0.01421 0.05385 0.36317 1.87239 78 2PX -0.04092 0.15725 -0.03446 0.00171 0.02731 79 2PY -0.09541 -0.05688 -0.09129 -0.02723 0.03590 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -4.36940 -0.01925 -3.64500 -0.32799 0.56264 82 3PX -0.80721 0.95277 -0.69216 -0.04894 -0.01382 83 3PY -2.43313 -0.31432 -1.93529 -0.31673 -0.08798 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.33441 0.13266 -0.54916 -0.22674 -1.01515 86 4YY 0.06812 -0.13966 0.35390 -0.22068 -1.08931 87 4ZZ 0.24840 0.02061 0.29331 -0.21468 -1.09498 88 4XY 0.19084 0.31432 0.37998 0.00928 -0.01956 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.07268 -0.00876 -0.06947 -0.00717 -0.24970 92 2S -0.36657 0.07580 -0.00482 -0.04765 1.65204 93 2PX -0.08287 0.16805 -0.07080 -0.04577 -0.07012 94 2PY 0.02379 0.22599 0.06426 -0.05337 -0.00269 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 4.53290 0.26997 3.58977 1.00066 0.77614 97 3PX -1.72219 0.81083 -1.36419 -0.09022 0.06553 98 3PY 2.07570 0.77425 1.40243 0.45361 0.10164 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.10506 -0.30825 0.15274 0.01673 -0.89409 101 4YY 0.23755 0.35025 0.00093 -0.06012 -0.96775 102 4ZZ -0.33954 -0.04121 -0.29218 -0.01644 -0.96550 103 4XY 0.22059 0.18913 0.64457 -0.04910 0.03267 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.06727 -0.00264 0.06875 0.15081 -0.12986 107 2S 0.35237 0.08538 0.01435 -0.88385 0.92974 108 2PX 0.03549 -0.17705 0.11391 0.04264 -0.02895 109 2PY 0.14631 0.37835 0.00454 -0.10271 -0.10006 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -4.25492 -0.05198 -3.60392 -1.05900 0.06420 112 3PX 2.21234 -0.22034 2.01515 0.77256 0.23245 113 3PY 0.40524 1.31870 0.29275 0.65928 0.26220 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.17284 0.37628 0.42822 0.42495 -0.55772 116 4YY -0.14991 -0.28085 -0.60475 0.59027 -0.43467 117 4ZZ 0.31484 -0.03105 0.28694 0.59679 -0.49802 118 4XY -0.01718 -0.57135 0.26149 0.07099 0.04327 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.04040 -0.07434 -0.25663 -0.10242 0.04704 122 2S -0.48101 0.05915 -0.34670 -0.17196 -0.19030 123 10 H 1S 0.09271 0.04060 0.24723 -0.01346 0.10579 124 2S 0.60329 -0.01808 0.29760 0.06663 -0.20212 125 11 H 1S -0.15218 -0.01918 -0.25055 0.00746 0.12268 126 2S -0.51352 0.01054 -0.34734 -0.11082 -0.24439 127 12 H 1S 0.08063 0.00270 0.24896 -0.00463 0.09554 128 2S 0.57416 -0.02890 0.30448 0.09296 -0.18059 129 13 H 1S 0.01891 0.02436 -0.26733 -0.08048 0.03901 130 2S -0.47451 -0.02020 -0.33165 -0.14251 -0.16315 131 14 H 1S -0.02961 -0.04575 0.00859 0.13230 0.03336 132 2S -0.01498 0.02208 -0.03095 -0.08580 -0.03490 133 15 H 1S 0.02530 0.03024 -0.00978 0.11086 0.03380 134 2S -0.00905 0.00626 -0.00324 -0.10753 -0.01977 135 16 H 1S 0.02530 0.03024 -0.00978 0.11086 0.03380 136 2S -0.00905 0.00626 -0.00324 -0.10753 -0.01977 131 132 133 134 135 V V V V V Eigenvalues -- 4.12021 4.20317 4.30699 4.34484 4.44013 1 1 C 1S -0.01821 -0.31943 0.25878 0.18301 0.01967 2 2S 0.07996 1.91354 -1.43965 -1.02245 -0.03691 3 2PX 0.00321 0.11616 -0.07188 -0.07050 0.02089 4 2PY 0.00262 0.05223 -0.01477 -0.01998 0.01971 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.11840 1.05635 -1.99502 -1.27233 -0.69525 7 3PX -0.02303 0.21525 0.15631 0.03324 0.12360 8 3PY -0.01787 0.03679 0.15395 0.11034 0.17928 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.05895 -1.28827 1.19365 0.85540 0.15527 11 4YY -0.06100 -1.23948 0.96429 0.68324 0.03941 12 4ZZ -0.06776 -1.22629 0.94157 0.66377 0.03677 13 4XY 0.00839 -0.04780 0.01837 0.02713 -0.03110 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00212 -0.15598 -0.32922 -0.18469 -0.29667 17 2S 0.01324 -0.31177 -0.42257 -0.20112 -0.63111 18 2PX -0.00360 0.00413 -0.09810 -0.05248 -0.05031 19 2PY 0.00347 0.04200 0.10259 0.06827 0.05028 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.07691 2.34134 4.66159 2.54835 4.81569 22 3PX 0.01169 0.25711 0.08073 -0.04832 -0.05398 23 3PY -0.00147 -0.53603 -0.79487 -0.42150 -1.28043 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00431 -0.30217 -1.28151 -0.77348 -0.99847 26 4YY 0.01191 -0.37946 -0.99323 -0.58490 -0.55919 27 4ZZ 0.00165 -0.59213 -1.07623 -0.58636 -1.07768 28 4XY -0.00747 0.09370 -0.04721 -0.05560 0.11755 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.01032 -0.08635 -0.00792 0.03879 -0.28730 32 2S -0.05367 0.52103 -0.29037 -0.43297 1.44554 33 2PX -0.16735 -0.01535 0.06815 -0.16953 -0.04526 34 2PY 0.05374 -0.07191 -0.03925 0.04134 -0.04183 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.02941 -0.62678 -0.23809 -0.29534 0.28766 37 3PX 0.01836 -0.65536 -0.64213 0.09679 -0.63768 38 3PY 0.02520 -1.01021 -1.98787 -1.17548 -2.69722 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.11135 -0.21456 0.09201 0.32581 -1.12513 41 4YY -0.04145 -0.35675 0.22605 0.24729 -1.27218 42 4ZZ 0.04063 -0.29115 0.03659 0.18018 -0.96685 43 4XY 0.11241 -0.07538 -0.13152 0.04476 -0.05953 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.23743 -0.19030 0.05681 -0.25251 -0.02797 47 2S 1.48178 1.24832 -0.16842 1.54441 0.22571 48 2PX -0.09445 0.00316 -0.01118 -0.04333 0.14512 49 2PY -0.05316 0.05452 -0.08332 0.13576 0.12507 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.60095 0.16579 -1.43219 1.18258 -0.32601 52 3PX 0.05951 -0.19747 -0.51143 -0.01665 -0.38483 53 3PY -0.03125 0.32877 0.87935 0.18471 0.56269 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.95913 -0.75041 0.17360 -1.09524 -0.00511 56 4YY -0.83296 -0.83362 0.24347 -1.15108 -0.26496 57 4ZZ -0.92488 -0.72671 0.21395 -0.93828 -0.08656 58 4XY 0.01268 -0.02079 0.07750 -0.09763 0.00202 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.26055 0.01665 -0.16957 0.15567 0.21797 62 2S 1.60686 -0.05871 0.99365 -0.90022 -1.14745 63 2PX -0.04298 -0.00483 -0.06735 0.07708 0.18174 64 2PY 0.07537 0.18405 0.03465 0.17080 -0.01522 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.73434 0.31732 1.94886 -0.49622 -1.12910 67 3PX 0.10045 0.08750 0.55162 0.00255 -0.40599 68 3PY -0.04549 -0.05012 0.08709 -0.13460 0.06680 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -1.00212 0.00123 -0.68869 0.58166 0.84479 71 4YY -0.95202 0.10396 -0.78270 0.78806 1.03830 72 4ZZ -1.01296 0.07126 -0.62042 0.58587 0.80795 73 4XY 0.05306 0.11745 0.05051 0.06913 -0.11296 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.03544 0.21916 0.13619 0.10841 -0.22071 77 2S 0.21768 -1.26903 -0.69148 -0.56081 1.33202 78 2PX -0.17599 0.03368 -0.09402 0.15969 -0.03790 79 2PY 0.05452 0.07990 0.10357 0.01365 -0.13099 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.12122 -0.96644 -1.30276 -1.02952 1.75604 82 3PX 0.13300 -0.05508 0.00443 -0.24435 0.13826 83 3PY -0.02188 -0.22707 -0.62480 -0.36079 0.26147 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.20664 0.87914 0.49305 0.52689 -1.17135 86 4YY -0.05992 0.84009 0.55135 0.35183 -0.93788 87 4ZZ -0.13673 0.84345 0.50862 0.40023 -0.79840 88 4XY -0.11797 -0.01235 -0.08237 0.07512 0.11909 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.22207 0.01745 0.11532 -0.24278 0.16621 92 2S -1.34389 -0.04572 -0.76868 1.34647 -0.91667 93 2PX -0.10529 0.10480 0.05497 0.07969 -0.14626 94 2PY -0.05003 0.12278 0.17227 -0.08740 0.06914 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.70549 0.27662 0.61932 2.36785 -0.43749 97 3PX 0.13552 -0.00940 -0.12477 -0.31671 0.40002 98 3PY -0.03795 -0.02423 0.43193 0.64324 0.17896 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.90560 -0.06582 0.43733 -1.05092 0.80595 101 4YY 0.75601 0.13701 0.63204 -1.02502 0.67881 102 4ZZ 0.86232 0.07498 0.45171 -0.89201 0.62100 103 4XY -0.01026 0.01236 0.06921 -0.11872 0.11578 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.24636 -0.17092 -0.19739 0.16115 0.03045 107 2S -1.52268 1.06675 1.33081 -0.81561 -0.07183 108 2PX -0.04953 0.02644 0.09360 -0.06045 -0.07059 109 2PY 0.07380 0.04622 0.01012 -0.16412 0.12299 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.61983 0.54184 -0.26330 -2.07822 -1.28373 112 3PX 0.04574 0.21840 0.90611 0.88596 0.97284 113 3PY -0.02004 0.32864 0.66631 0.50495 0.53950 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.95833 -0.68189 -0.89320 0.53920 0.11889 116 4YY 0.90986 -0.69438 -0.96696 0.76106 0.08755 117 4ZZ 0.95979 -0.64403 -0.74493 0.59539 0.11800 118 4XY -0.05521 -0.03413 -0.00644 0.05095 -0.15456 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S -0.10254 0.02772 0.01744 -0.07551 -0.07424 122 2S 0.16578 -0.22801 -0.49455 -0.10674 -0.27255 123 10 H 1S -0.08992 -0.01420 -0.04408 0.07667 -0.06109 124 2S 0.12684 -0.03529 0.15592 -0.07849 0.05718 125 11 H 1S 0.01591 -0.08778 -0.06781 -0.04850 0.05310 126 2S -0.02211 0.10433 -0.04011 -0.01171 -0.17341 127 12 H 1S 0.10750 -0.00727 0.05872 -0.04984 -0.07357 128 2S -0.16362 -0.00773 -0.06836 0.10872 0.04213 129 13 H 1S 0.09962 0.05432 -0.03127 0.07317 -0.02017 130 2S -0.15068 -0.27723 -0.26095 -0.31739 -0.27547 131 14 H 1S 0.00209 0.12048 -0.01123 -0.01942 0.03450 132 2S -0.01347 -0.27690 0.28975 0.18148 0.03652 133 15 H 1S -0.00045 0.11168 0.01164 -0.00669 0.05869 134 2S -0.01988 -0.29356 0.37398 0.26250 0.11658 135 16 H 1S -0.00045 0.11168 0.01164 -0.00669 0.05869 136 2S -0.01988 -0.29356 0.37398 0.26250 0.11658 136 V Eigenvalues -- 4.74296 1 1 C 1S 0.02054 2 2S -0.15953 3 2PX -0.05667 4 2PY -0.01340 5 2PZ 0.00000 6 3S 0.13042 7 3PX -0.01287 8 3PY -0.12721 9 3PZ 0.00000 10 4XX 0.09708 11 4YY 0.09787 12 4ZZ 0.09075 13 4XY 0.03376 14 4XZ 0.00000 15 4YZ 0.00000 16 2 O 1S 0.13726 17 2S 0.47305 18 2PX 0.01682 19 2PY -0.00193 20 2PZ 0.00000 21 3S -2.83259 22 3PX 0.09886 23 3PY 0.90171 24 3PZ 0.00000 25 4XX 0.38546 26 4YY 0.08909 27 4ZZ 0.55249 28 4XY -0.12892 29 4XZ 0.00000 30 4YZ 0.00000 31 3 C 1S 0.32430 32 2S -1.46845 33 2PX -0.00633 34 2PY -0.03291 35 2PZ 0.00000 36 3S -3.55644 37 3PX 0.79258 38 3PY 3.17941 39 3PZ 0.00000 40 4XX 1.49769 41 4YY 1.44864 42 4ZZ 1.04781 43 4XY -0.05694 44 4XZ 0.00000 45 4YZ 0.00000 46 4 C 1S -0.20803 47 2S 0.91868 48 2PX -0.14566 49 2PY 0.09887 50 2PZ 0.00000 51 3S 3.96348 52 3PX 1.20121 53 3PY -1.66614 54 3PZ 0.00000 55 4XX -0.98817 56 4YY -0.87770 57 4ZZ -0.70943 58 4XY -0.21251 59 4XZ 0.00000 60 4YZ 0.00000 61 5 C 1S 0.16344 62 2S -0.76324 63 2PX 0.10170 64 2PY 0.02913 65 2PZ 0.00000 66 3S -3.65810 67 3PX -1.40886 68 3PY -0.37923 69 3PZ 0.00000 70 4XX 0.62717 71 4YY 0.88343 72 4ZZ 0.53578 73 4XY -0.04666 74 4XZ 0.00000 75 4YZ 0.00000 76 6 C 1S -0.17833 77 2S 0.73164 78 2PX -0.04725 79 2PY -0.13939 80 2PZ 0.00000 81 3S 3.34712 82 3PX 0.48608 83 3PY 1.50784 84 3PZ 0.00000 85 4XX -0.85582 86 4YY -0.65726 87 4ZZ -0.60222 88 4XY 0.08236 89 4XZ 0.00000 90 4YZ 0.00000 91 7 C 1S 0.17107 92 2S -0.77525 93 2PX -0.07908 94 2PY 0.07018 95 2PZ 0.00000 96 3S -3.86218 97 3PX 0.91260 98 3PY -1.28444 99 3PZ 0.00000 100 4XX 0.78632 101 4YY 0.75817 102 4ZZ 0.56158 103 4XY 0.15247 104 4XZ 0.00000 105 4YZ 0.00000 106 8 C 1S -0.21674 107 2S 0.93252 108 2PX 0.19067 109 2PY -0.00110 110 2PZ 0.00000 111 3S 4.44331 112 3PX -2.15265 113 3PY -0.63648 114 3PZ 0.00000 115 4XX -0.81493 116 4YY -1.10473 117 4ZZ -0.73324 118 4XY 0.14041 119 4XZ 0.00000 120 4YZ 0.00000 121 9 H 1S 0.13262 122 2S 0.32831 123 10 H 1S -0.06787 124 2S -0.13689 125 11 H 1S 0.08640 126 2S 0.21060 127 12 H 1S -0.06420 128 2S -0.11487 129 13 H 1S 0.11384 130 2S 0.31406 131 14 H 1S -0.01405 132 2S 0.03331 133 15 H 1S -0.03345 134 2S -0.04370 135 16 H 1S -0.03345 136 2S -0.04370 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.04975 2 2S -0.05726 0.31458 3 2PX -0.01882 0.02998 0.32050 4 2PY -0.00561 0.01215 -0.03737 0.42900 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.43269 6 3S -0.16244 0.26899 0.05669 0.00860 0.00000 7 3PX -0.01812 0.03354 0.11157 -0.02121 0.00000 8 3PY -0.00027 0.00518 -0.02020 0.18778 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.17800 10 4XX -0.01562 -0.00489 -0.02289 -0.01331 0.00000 11 4YY -0.01867 0.00073 0.00187 0.02583 0.00000 12 4ZZ -0.01852 -0.00021 0.01827 -0.01225 0.00000 13 4XY 0.00092 -0.00140 -0.01516 0.00169 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.02064 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01470 16 2 O 1S 0.00481 -0.00458 0.03539 0.01400 0.00000 17 2S -0.00885 0.00758 -0.08731 -0.03181 0.00000 18 2PX -0.06671 0.14063 -0.34081 -0.09737 0.00000 19 2PY -0.00907 0.01622 -0.05441 -0.01184 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.01110 21 3S 0.01343 -0.03736 -0.04798 -0.04092 0.00000 22 3PX -0.03577 0.07329 -0.18232 -0.04941 0.00000 23 3PY 0.00255 -0.00502 0.01134 -0.02062 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01943 25 4XX -0.00861 0.01487 -0.01220 -0.00706 0.00000 26 4YY 0.00080 -0.00210 0.00072 0.01006 0.00000 27 4ZZ 0.00167 -0.00258 0.00309 0.00049 0.00000 28 4XY -0.00049 0.00030 0.00355 0.01138 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.01027 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00219 31 3 C 1S -0.00258 0.00526 -0.00837 -0.01209 0.00000 32 2S 0.00468 -0.01056 0.01975 0.02847 0.00000 33 2PX 0.00900 -0.02813 0.03436 0.02557 0.00000 34 2PY 0.00827 -0.01689 0.04864 0.03462 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03583 36 3S 0.00546 -0.01091 -0.00747 0.06431 0.00000 37 3PX 0.01365 -0.01365 -0.01171 0.02148 0.00000 38 3PY 0.00261 -0.00143 0.06191 -0.00459 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02788 40 4XX -0.00156 0.00358 -0.00931 -0.00422 0.00000 41 4YY 0.00253 -0.00497 0.01104 -0.00021 0.00000 42 4ZZ -0.00071 0.00134 -0.00176 -0.00093 0.00000 43 4XY -0.00163 0.00369 -0.00883 -0.00509 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00111 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00023 46 4 C 1S 0.00232 -0.00608 0.01253 0.00483 0.00000 47 2S -0.00543 0.01219 -0.02654 -0.01031 0.00000 48 2PX -0.00726 0.02163 -0.04093 -0.01760 0.00000 49 2PY -0.00483 0.01365 -0.02837 -0.00834 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00395 51 3S 0.00084 0.01726 -0.05862 -0.02169 0.00000 52 3PX 0.00179 0.00483 -0.00841 -0.01053 0.00000 53 3PY -0.00411 0.00587 -0.02331 0.00740 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00103 55 4XX -0.00007 0.00034 -0.00059 0.00013 0.00000 56 4YY 0.00044 -0.00104 0.00194 0.00095 0.00000 57 4ZZ 0.00002 -0.00042 0.00040 0.00023 0.00000 58 4XY 0.00019 -0.00021 0.00099 0.00161 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00161 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00099 61 5 C 1S -0.00086 0.00245 -0.00510 -0.00232 0.00000 62 2S 0.00236 -0.00582 0.01124 0.00568 0.00000 63 2PX 0.00198 -0.00474 0.00877 0.00364 0.00000 64 2PY 0.00302 -0.00973 0.02104 0.00850 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.01239 66 3S -0.00078 -0.00508 0.01166 0.01615 0.00000 67 3PX -0.00205 0.00121 -0.00327 0.00113 0.00000 68 3PY 0.00165 -0.00635 0.01628 0.01001 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.01166 70 4XX -0.00024 0.00065 -0.00165 -0.00060 0.00000 71 4YY -0.00001 -0.00014 0.00060 0.00012 0.00000 72 4ZZ 0.00002 0.00005 -0.00029 0.00003 0.00000 73 4XY -0.00025 0.00050 -0.00086 -0.00066 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 76 6 C 1S -0.00026 0.00064 0.00093 -0.00140 0.00000 77 2S 0.00041 -0.00127 -0.00309 0.00323 0.00000 78 2PX 0.00033 -0.00263 -0.00469 0.00405 0.00000 79 2PY 0.00049 -0.00087 -0.00150 0.00167 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00487 81 3S 0.00204 -0.00420 0.01230 0.00337 0.00000 82 3PX -0.00019 -0.00010 -0.00065 -0.00064 0.00000 83 3PY 0.00187 -0.00355 0.00866 0.00020 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00296 85 4XX -0.00011 0.00024 -0.00039 -0.00024 0.00000 86 4YY 0.00008 -0.00019 0.00102 0.00002 0.00000 87 4ZZ -0.00005 0.00005 -0.00010 0.00000 0.00000 88 4XY -0.00018 0.00036 0.00013 -0.00047 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00047 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00026 91 7 C 1S 0.00084 -0.00256 -0.00052 0.00250 0.00000 92 2S -0.00188 0.00436 0.00252 -0.00477 0.00000 93 2PX -0.00090 0.00402 0.00438 -0.00419 0.00000 94 2PY -0.00293 0.00885 0.00481 -0.00852 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00545 96 3S -0.00709 0.01917 -0.02134 -0.01060 0.00000 97 3PX -0.00285 0.00538 0.01277 -0.01009 0.00000 98 3PY -0.00314 0.01057 -0.01272 -0.00441 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00672 100 4XX 0.00005 -0.00025 -0.00089 0.00057 0.00000 101 4YY 0.00006 0.00003 0.00027 -0.00010 0.00000 102 4ZZ -0.00001 -0.00030 0.00011 0.00027 0.00000 103 4XY -0.00003 0.00019 -0.00094 0.00046 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00025 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00067 106 8 C 1S -0.00276 0.00709 -0.00220 -0.00802 0.00000 107 2S 0.00628 -0.01526 0.00282 0.01869 0.00000 108 2PX 0.00236 -0.00489 -0.03006 0.01591 0.00000 109 2PY 0.00736 -0.02219 0.00940 0.01969 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01259 111 3S 0.00532 -0.02373 0.05883 0.01232 0.00000 112 3PX 0.00257 -0.00310 -0.05495 0.03412 0.00000 113 3PY -0.00455 0.00567 0.01033 -0.01086 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00187 115 4XX 0.00018 -0.00019 -0.00303 0.00045 0.00000 116 4YY -0.00034 0.00020 0.00174 -0.00044 0.00000 117 4ZZ -0.00018 0.00046 -0.00013 -0.00036 0.00000 118 4XY -0.00010 0.00025 0.00014 -0.00136 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00163 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00011 121 9 H 1S 0.00369 -0.00915 -0.01456 0.01004 0.00000 122 2S -0.00019 0.00003 0.00223 -0.01706 0.00000 123 10 H 1S 0.00050 -0.00121 0.00261 -0.00082 0.00000 124 2S 0.00166 -0.00308 -0.00003 0.00168 0.00000 125 11 H 1S -0.00013 0.00040 0.00349 -0.00114 0.00000 126 2S 0.00014 0.00005 0.00884 -0.00322 0.00000 127 12 H 1S -0.00142 0.00346 -0.00782 -0.00312 0.00000 128 2S -0.00298 0.00671 -0.01598 -0.00722 0.00000 129 13 H 1S -0.00106 0.00184 -0.00743 -0.00364 0.00000 130 2S 0.00275 -0.00584 0.01750 -0.00754 0.00000 131 14 H 1S -0.05678 0.11428 -0.00807 0.27450 0.00000 132 2S -0.01251 0.03474 -0.01790 0.21728 0.00000 133 15 H 1S -0.05562 0.10880 0.11444 -0.10035 0.22541 134 2S -0.00746 0.02359 0.08650 -0.08292 0.19448 135 16 H 1S -0.05562 0.10880 0.11444 -0.10035 -0.22541 136 2S -0.00746 0.02359 0.08650 -0.08292 -0.19448 6 7 8 9 10 6 3S 0.24937 7 3PX 0.03600 0.04290 8 3PY 0.00156 -0.00965 0.08435 9 3PZ 0.00000 0.00000 0.00000 0.08068 10 4XX -0.00763 -0.00712 -0.00506 0.00000 0.00295 11 4YY 0.00304 0.00007 0.01091 0.00000 -0.00135 12 4ZZ 0.00301 0.00630 -0.00554 0.00000 -0.00082 13 4XY -0.00224 -0.00486 0.00085 0.00000 0.00078 14 4XZ 0.00000 0.00000 0.00000 0.00582 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00619 0.00000 16 2 O 1S 0.02578 0.00161 -0.00088 0.00000 -0.00848 17 2S -0.06718 -0.00299 0.00141 0.00000 0.02089 18 2PX 0.11453 -0.10768 -0.04463 0.00000 0.02180 19 2PY -0.01373 -0.02438 -0.00206 0.00000 0.01571 20 2PZ 0.00000 0.00000 0.00000 0.06258 0.00000 21 3S -0.12072 0.01415 0.00275 0.00000 0.02305 22 3PX 0.06249 -0.05775 -0.02325 0.00000 0.01057 23 3PY -0.01940 -0.00045 -0.00815 0.00000 0.00728 24 3PZ 0.00000 0.00000 0.00000 0.03554 0.00000 25 4XX 0.01295 -0.00346 -0.00318 0.00000 0.00092 26 4YY -0.00059 -0.00006 0.00409 0.00000 -0.00094 27 4ZZ -0.00083 0.00015 -0.00016 0.00000 -0.00037 28 4XY -0.00103 0.00098 0.00564 0.00000 -0.00014 29 4XZ 0.00000 0.00000 0.00000 0.00583 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00012 0.00000 31 3 C 1S 0.00142 -0.00049 -0.00809 0.00000 0.00209 32 2S -0.00004 0.00155 0.01503 0.00000 -0.00503 33 2PX -0.03589 0.02169 0.00081 0.00000 -0.00216 34 2PY -0.01496 0.02562 0.01672 0.00000 -0.00810 35 2PZ 0.00000 0.00000 0.00000 -0.03995 0.00000 36 3S 0.00450 -0.00937 0.03027 0.00000 -0.00544 37 3PX -0.01047 -0.00469 0.00828 0.00000 -0.00099 38 3PY 0.00674 0.01798 -0.00668 0.00000 -0.00465 39 3PZ 0.00000 0.00000 0.00000 -0.02604 0.00000 40 4XX 0.00411 -0.00417 -0.00269 0.00000 0.00053 41 4YY -0.00647 0.00551 0.00073 0.00000 -0.00031 42 4ZZ 0.00130 -0.00079 -0.00067 0.00000 0.00023 43 4XY 0.00269 -0.00205 -0.00188 0.00000 0.00050 44 4XZ 0.00000 0.00000 0.00000 0.00095 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00368 0.00000 46 4 C 1S -0.00794 0.00626 0.00167 0.00000 -0.00053 47 2S 0.01710 -0.01314 -0.00502 0.00000 0.00093 48 2PX 0.02878 -0.02420 0.00095 0.00000 0.00162 49 2PY 0.02255 -0.01724 -0.00163 0.00000 0.00044 50 2PZ 0.00000 0.00000 0.00000 -0.02260 0.00000 51 3S 0.02535 -0.02592 -0.01052 0.00000 0.00203 52 3PX 0.00617 -0.00671 -0.00138 0.00000 0.00085 53 3PY 0.00520 -0.00914 0.00535 0.00000 0.00087 54 3PZ 0.00000 0.00000 0.00000 -0.01685 0.00000 55 4XX 0.00078 -0.00065 0.00039 0.00000 -0.00001 56 4YY -0.00146 0.00112 0.00022 0.00000 -0.00008 57 4ZZ -0.00075 0.00038 0.00006 0.00000 0.00002 58 4XY -0.00020 0.00044 0.00087 0.00000 -0.00022 59 4XZ 0.00000 0.00000 0.00000 -0.00186 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00066 0.00000 61 5 C 1S 0.00347 -0.00250 -0.00061 0.00000 0.00027 62 2S -0.00768 0.00563 0.00181 0.00000 -0.00056 63 2PX -0.00892 0.00608 0.00376 0.00000 -0.00002 64 2PY -0.01429 0.01301 -0.00243 0.00000 -0.00106 65 2PZ 0.00000 0.00000 0.00000 0.01391 0.00000 66 3S -0.01045 0.00606 0.00666 0.00000 -0.00056 67 3PX -0.00050 -0.00082 0.00078 0.00000 0.00036 68 3PY -0.00940 0.00833 0.00309 0.00000 -0.00077 69 3PZ 0.00000 0.00000 0.00000 0.01150 0.00000 70 4XX 0.00094 -0.00108 -0.00031 0.00000 0.00005 71 4YY -0.00020 0.00044 0.00004 0.00000 -0.00001 72 4ZZ 0.00011 -0.00011 0.00004 0.00000 -0.00001 73 4XY 0.00055 -0.00038 -0.00019 0.00000 0.00007 74 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00157 0.00000 76 6 C 1S 0.00073 0.00068 0.00055 0.00000 0.00011 77 2S -0.00117 -0.00232 -0.00119 0.00000 -0.00021 78 2PX -0.00251 -0.00518 -0.00814 0.00000 -0.00070 79 2PY -0.00147 -0.00313 0.00165 0.00000 -0.00016 80 2PZ 0.00000 0.00000 0.00000 0.02567 0.00000 81 3S -0.00387 0.00399 -0.00230 0.00000 -0.00122 82 3PX -0.00018 -0.00151 -0.00504 0.00000 -0.00044 83 3PY -0.00306 0.00285 0.00120 0.00000 -0.00039 84 3PZ 0.00000 0.00000 0.00000 0.02087 0.00000 85 4XX 0.00040 -0.00035 -0.00018 0.00000 0.00000 86 4YY -0.00039 0.00083 0.00033 0.00000 0.00000 87 4ZZ 0.00004 -0.00002 0.00004 0.00000 0.00000 88 4XY 0.00043 0.00025 -0.00008 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00045 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00017 0.00000 91 7 C 1S -0.00252 -0.00102 -0.00125 0.00000 -0.00006 92 2S 0.00570 0.00265 0.00148 0.00000 -0.00006 93 2PX 0.00414 0.00615 0.00831 0.00000 0.00060 94 2PY 0.00987 0.00788 0.00765 0.00000 0.00027 95 2PZ 0.00000 0.00000 0.00000 -0.00222 0.00000 96 3S 0.01826 -0.00338 -0.00051 0.00000 0.00067 97 3PX 0.00494 0.00711 -0.00210 0.00000 -0.00041 98 3PY 0.00975 -0.00132 0.00129 0.00000 0.00037 99 3PZ 0.00000 0.00000 0.00000 -0.00118 0.00000 100 4XX -0.00027 -0.00066 -0.00033 0.00000 -0.00004 101 4YY -0.00002 0.00030 0.00038 0.00000 0.00009 102 4ZZ -0.00034 0.00000 -0.00003 0.00000 -0.00002 103 4XY 0.00030 -0.00037 -0.00013 0.00000 -0.00005 104 4XZ 0.00000 0.00000 0.00000 -0.00136 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00175 0.00000 106 8 C 1S 0.00683 0.00065 -0.00089 0.00000 0.00017 107 2S -0.01409 -0.00257 0.00320 0.00000 -0.00009 108 2PX -0.00456 -0.01790 -0.00790 0.00000 -0.00119 109 2PY -0.02310 -0.00490 -0.00769 0.00000 -0.00082 110 2PZ 0.00000 0.00000 0.00000 -0.03849 0.00000 111 3S -0.02335 0.01570 -0.00274 0.00000 -0.00127 112 3PX -0.00399 -0.02030 0.01168 0.00000 0.00051 113 3PY 0.00158 0.00369 -0.01189 0.00000 -0.00002 114 3PZ 0.00000 0.00000 0.00000 -0.02635 0.00000 115 4XX -0.00016 -0.00197 -0.00069 0.00000 0.00013 116 4YY 0.00015 0.00127 0.00035 0.00000 -0.00013 117 4ZZ 0.00032 0.00020 0.00017 0.00000 0.00002 118 4XY 0.00026 0.00012 -0.00075 0.00000 -0.00001 119 4XZ 0.00000 0.00000 0.00000 0.00147 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00078 0.00000 121 9 H 1S -0.00862 -0.01277 -0.00875 0.00000 -0.00052 122 2S 0.00062 -0.00623 -0.01772 0.00000 -0.00027 123 10 H 1S -0.00146 0.00072 0.00065 0.00000 0.00027 124 2S -0.00407 -0.00065 0.00141 0.00000 0.00060 125 11 H 1S 0.00043 0.00399 0.00068 0.00000 0.00010 126 2S -0.00017 0.00694 0.00122 0.00000 0.00003 127 12 H 1S 0.00612 -0.00556 -0.00220 0.00000 0.00016 128 2S 0.00963 -0.00942 -0.00390 0.00000 0.00070 129 13 H 1S 0.00433 -0.00344 -0.00410 0.00000 0.00038 130 2S -0.00591 0.00605 -0.00499 0.00000 0.00030 131 14 H 1S 0.10172 -0.00007 0.11909 0.00000 -0.01123 132 2S 0.03141 -0.00783 0.09288 0.00000 -0.00835 133 15 H 1S 0.10307 0.04919 -0.04497 0.08689 -0.00479 134 2S 0.02334 0.03335 -0.03633 0.06467 -0.00207 135 16 H 1S 0.10307 0.04919 -0.04497 -0.08689 -0.00479 136 2S 0.02334 0.03335 -0.03633 -0.06467 -0.00207 11 12 13 14 15 11 4YY 0.00217 12 4ZZ -0.00036 0.00149 13 4XY 0.00034 -0.00092 0.00133 14 4XZ 0.00000 0.00000 0.00000 0.00253 15 4YZ 0.00000 0.00000 0.00000 -0.00050 0.00054 16 2 O 1S 0.00388 0.00305 -0.00152 0.00000 0.00000 17 2S -0.00855 -0.00698 0.00396 0.00000 0.00000 18 2PX -0.00474 -0.01599 0.02119 0.00000 0.00000 19 2PY -0.01560 -0.00160 -0.01620 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.03481 -0.00522 21 3S -0.01174 -0.00508 0.00035 0.00000 0.00000 22 3PX -0.00135 -0.00861 0.01258 0.00000 0.00000 23 3PY -0.01012 0.00167 -0.01236 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.02612 -0.00263 25 4XX -0.00052 -0.00044 0.00045 0.00000 0.00000 26 4YY 0.00127 -0.00026 0.00076 0.00000 0.00000 27 4ZZ -0.00004 0.00025 -0.00045 0.00000 0.00000 28 4XY 0.00020 -0.00005 -0.00080 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00038 -0.00046 30 4YZ 0.00000 0.00000 0.00000 0.00113 0.00013 31 3 C 1S -0.00221 0.00016 -0.00107 0.00000 0.00000 32 2S 0.00517 0.00004 0.00263 0.00000 0.00000 33 2PX 0.00432 -0.00122 0.00408 0.00000 0.00000 34 2PY 0.00948 0.00082 0.00814 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00428 -0.00130 36 3S 0.00692 -0.00167 0.00352 0.00000 0.00000 37 3PX 0.00243 -0.00137 0.00227 0.00000 0.00000 38 3PY -0.00015 0.00367 -0.00465 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00272 -0.00048 40 4XX -0.00040 -0.00031 0.00003 0.00000 0.00000 41 4YY 0.00017 0.00041 0.00007 0.00000 0.00000 42 4ZZ -0.00032 0.00000 -0.00032 0.00000 0.00000 43 4XY 0.00004 -0.00039 0.00111 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00038 -0.00012 45 4YZ 0.00000 0.00000 0.00000 -0.00163 -0.00016 46 4 C 1S 0.00053 0.00030 0.00005 0.00000 0.00000 47 2S -0.00106 -0.00071 0.00016 0.00000 0.00000 48 2PX -0.00205 -0.00014 -0.00137 0.00000 0.00000 49 2PY -0.00036 -0.00023 -0.00022 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00532 0.00008 51 3S -0.00123 -0.00184 0.00194 0.00000 0.00000 52 3PX -0.00147 0.00038 -0.00156 0.00000 0.00000 53 3PY 0.00077 -0.00118 0.00144 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00488 0.00016 55 4XX -0.00002 0.00002 -0.00008 0.00000 0.00000 56 4YY 0.00013 0.00001 0.00008 0.00000 0.00000 57 4ZZ 0.00004 -0.00001 0.00005 0.00000 0.00000 58 4XY 0.00025 0.00001 0.00017 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00006 -0.00003 60 4YZ 0.00000 0.00000 0.00000 -0.00021 -0.00002 61 5 C 1S -0.00026 -0.00002 -0.00010 0.00000 0.00000 62 2S 0.00072 0.00004 0.00036 0.00000 0.00000 63 2PX 0.00064 -0.00010 0.00047 0.00000 0.00000 64 2PY 0.00064 -0.00004 0.00068 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00136 0.00043 66 3S 0.00138 -0.00031 0.00039 0.00000 0.00000 67 3PX 0.00002 -0.00030 0.00011 0.00000 0.00000 68 3PY 0.00060 0.00024 -0.00011 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00130 0.00030 70 4XX -0.00007 -0.00002 -0.00006 0.00000 0.00000 71 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 72 4ZZ 0.00002 -0.00001 0.00003 0.00000 0.00000 73 4XY -0.00011 0.00000 -0.00004 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00037 -0.00001 76 6 C 1S -0.00023 0.00014 -0.00006 0.00000 0.00000 77 2S 0.00054 -0.00038 0.00020 0.00000 0.00000 78 2PX 0.00041 -0.00071 -0.00007 0.00000 0.00000 79 2PY 0.00071 -0.00022 0.00009 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00402 0.00034 81 3S 0.00087 0.00030 -0.00025 0.00000 0.00000 82 3PX 0.00024 -0.00024 0.00003 0.00000 0.00000 83 3PY 0.00004 0.00048 -0.00048 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00383 0.00023 85 4XX -0.00002 0.00000 -0.00002 0.00000 0.00000 86 4YY -0.00001 0.00004 0.00004 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 88 4XY -0.00004 0.00003 0.00003 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00002 90 4YZ 0.00000 0.00000 0.00000 0.00007 0.00001 91 7 C 1S 0.00008 -0.00026 -0.00034 0.00000 0.00000 92 2S -0.00017 0.00050 0.00072 0.00000 0.00000 93 2PX -0.00038 0.00075 0.00055 0.00000 0.00000 94 2PY -0.00023 0.00095 0.00152 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00086 -0.00018 96 3S 0.00079 -0.00083 0.00401 0.00000 0.00000 97 3PX -0.00023 0.00093 0.00009 0.00000 0.00000 98 3PY 0.00070 -0.00059 0.00244 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00096 0.00004 100 4XX 0.00009 -0.00008 0.00001 0.00000 0.00000 101 4YY -0.00008 0.00002 -0.00004 0.00000 0.00000 102 4ZZ 0.00003 -0.00001 -0.00001 0.00000 0.00000 103 4XY 0.00011 -0.00007 0.00011 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00021 -0.00002 105 4YZ 0.00000 0.00000 0.00000 0.00024 -0.00002 106 8 C 1S -0.00043 0.00044 0.00078 0.00000 0.00000 107 2S 0.00105 -0.00101 -0.00121 0.00000 0.00000 108 2PX 0.00335 -0.00242 0.00144 0.00000 0.00000 109 2PY 0.00078 -0.00127 -0.00279 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00464 -0.00081 111 3S -0.00190 0.00229 -0.00788 0.00000 0.00000 112 3PX 0.00427 -0.00410 0.00538 0.00000 0.00000 113 3PY -0.00034 -0.00001 -0.00054 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00544 -0.00077 115 4XX -0.00005 -0.00017 -0.00019 0.00000 0.00000 116 4YY 0.00014 0.00008 0.00030 0.00000 0.00000 117 4ZZ -0.00004 0.00004 0.00006 0.00000 0.00000 118 4XY -0.00004 0.00006 0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00003 -0.00001 120 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00006 121 9 H 1S 0.00159 -0.00160 -0.00077 0.00000 0.00000 122 2S -0.00096 0.00037 -0.00270 0.00000 0.00000 123 10 H 1S -0.00040 0.00019 -0.00049 0.00000 0.00000 124 2S -0.00048 -0.00009 -0.00074 0.00000 0.00000 125 11 H 1S -0.00032 0.00026 0.00015 0.00000 0.00000 126 2S -0.00054 0.00062 0.00006 0.00000 0.00000 127 12 H 1S -0.00044 0.00000 -0.00037 0.00000 0.00000 128 2S -0.00093 -0.00018 -0.00050 0.00000 0.00000 129 13 H 1S -0.00025 -0.00031 0.00017 0.00000 0.00000 130 2S -0.00140 0.00097 -0.00212 0.00000 0.00000 131 14 H 1S 0.01805 -0.00726 0.00169 0.00000 0.00000 132 2S 0.01478 -0.00649 0.00283 0.00000 0.00000 133 15 H 1S -0.00506 0.00838 -0.00606 0.01377 -0.00731 134 2S -0.00537 0.00654 -0.00560 0.01594 -0.00602 135 16 H 1S -0.00506 0.00838 -0.00606 -0.01377 0.00731 136 2S -0.00537 0.00654 -0.00560 -0.01594 0.00602 16 17 18 19 20 16 2 O 1S 2.07469 17 2S -0.17603 0.49531 18 2PX 0.03086 -0.05577 0.61573 19 2PY -0.02953 0.06516 -0.08539 0.61085 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.81293 21 3S -0.24338 0.59515 -0.17720 0.12877 0.00000 22 3PX 0.02129 -0.04327 0.34181 -0.08587 0.00000 23 3PY -0.02059 0.04179 -0.11597 0.37654 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.57592 25 4XX -0.01532 -0.00364 0.02691 0.00592 0.00000 26 4YY -0.01519 -0.00385 0.00141 -0.02693 0.00000 27 4ZZ -0.01164 -0.01120 -0.00412 0.00800 0.00000 28 4XY -0.00447 0.00957 -0.01793 0.01692 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.02007 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02453 31 3 C 1S 0.00798 -0.01084 0.01066 0.07630 0.00000 32 2S -0.00817 0.01032 -0.02123 -0.15721 0.00000 33 2PX -0.01414 0.02946 -0.00848 -0.09779 0.00000 34 2PY -0.04063 0.09164 -0.04766 -0.34420 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.09495 36 3S 0.02353 -0.05671 0.02348 -0.13227 0.00000 37 3PX 0.00988 -0.02340 0.02386 -0.04365 0.00000 38 3PY 0.01264 -0.04618 -0.07518 0.04251 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.05238 40 4XX 0.00530 -0.01131 0.01591 0.01173 0.00000 41 4YY -0.00922 0.02007 -0.01889 -0.01586 0.00000 42 4ZZ 0.00280 -0.00602 0.00258 0.01425 0.00000 43 4XY -0.00221 0.00476 0.01863 -0.02053 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00926 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.03692 46 4 C 1S -0.00513 0.01233 -0.01710 -0.00679 0.00000 47 2S 0.01013 -0.02369 0.03684 0.01141 0.00000 48 2PX 0.01332 -0.03045 0.03958 0.02999 0.00000 49 2PY 0.01528 -0.03175 0.03068 0.01841 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.09816 51 3S 0.02935 -0.06676 0.10103 0.00551 0.00000 52 3PX 0.00056 -0.00528 -0.00266 0.03548 0.00000 53 3PY -0.00676 0.01967 0.01791 -0.02383 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09316 55 4XX -0.00012 -0.00036 -0.00038 0.00056 0.00000 56 4YY -0.00122 0.00235 -0.00239 -0.00275 0.00000 57 4ZZ -0.00047 0.00130 -0.00036 -0.00095 0.00000 58 4XY -0.00126 0.00275 -0.00167 -0.00882 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00090 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00384 61 5 C 1S 0.00225 -0.00441 0.00593 0.00565 0.00000 62 2S -0.00474 0.00951 -0.01223 -0.01725 0.00000 63 2PX -0.00468 0.00740 -0.00589 -0.01324 0.00000 64 2PY -0.00993 0.02081 -0.01978 -0.02880 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01737 66 3S -0.01669 0.03907 -0.02866 -0.02589 0.00000 67 3PX -0.00078 0.00223 0.00419 0.00285 0.00000 68 3PY -0.01230 0.02566 -0.02982 -0.01371 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01752 70 4XX 0.00054 -0.00107 0.00137 0.00175 0.00000 71 4YY -0.00005 0.00022 -0.00048 0.00006 0.00000 72 4ZZ 0.00018 -0.00014 0.00045 -0.00073 0.00000 73 4XY 0.00005 -0.00020 0.00093 0.00133 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00015 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00697 76 6 C 1S -0.00029 0.00015 -0.00013 0.00191 0.00000 77 2S 0.00076 -0.00095 0.00147 -0.00458 0.00000 78 2PX 0.00031 -0.00021 -0.00072 -0.00224 0.00000 79 2PY 0.00026 -0.00292 -0.00016 -0.00514 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.07574 81 3S -0.00257 0.00239 -0.01888 -0.01040 0.00000 82 3PX 0.00170 -0.00361 0.00240 -0.00384 0.00000 83 3PY -0.00093 -0.00149 -0.01326 0.00340 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.07417 85 4XX 0.00015 -0.00037 0.00026 0.00052 0.00000 86 4YY -0.00051 0.00109 -0.00062 -0.00143 0.00000 87 4ZZ 0.00002 0.00012 0.00014 -0.00022 0.00000 88 4XY -0.00016 0.00038 0.00034 -0.00125 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00026 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00118 91 7 C 1S 0.00086 -0.00148 -0.00337 0.01112 0.00000 92 2S -0.00250 0.00452 0.00444 -0.02566 0.00000 93 2PX -0.00112 0.00275 0.00481 -0.01126 0.00000 94 2PY -0.00640 0.01137 0.00961 -0.04907 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00069 96 3S -0.00055 0.00843 0.06138 -0.08732 0.00000 97 3PX -0.00289 0.00501 -0.00500 -0.01701 0.00000 98 3PY 0.00069 0.00136 0.03775 -0.05171 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00383 100 4XX 0.00030 -0.00047 0.00041 -0.00001 0.00000 101 4YY 0.00009 -0.00018 0.00008 0.00222 0.00000 102 4ZZ -0.00005 0.00020 -0.00054 0.00010 0.00000 103 4XY 0.00006 0.00011 0.00112 -0.00289 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00429 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00538 106 8 C 1S -0.00112 0.00395 0.01060 -0.02121 0.00000 107 2S 0.00191 -0.00633 -0.02009 0.03923 0.00000 108 2PX 0.00331 -0.00051 0.01523 -0.03376 0.00000 109 2PY 0.00790 -0.01884 -0.03183 0.08061 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.10371 111 3S -0.00546 -0.00254 -0.12444 0.16738 0.00000 112 3PX 0.00315 0.00462 0.07076 -0.09151 0.00000 113 3PY -0.00248 0.00773 -0.00268 0.01359 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.11015 115 4XX 0.00058 -0.00139 0.00071 0.00719 0.00000 116 4YY -0.00141 0.00256 0.00050 -0.01034 0.00000 117 4ZZ -0.00027 0.00100 0.00038 -0.00168 0.00000 118 4XY -0.00006 0.00042 -0.00016 -0.00105 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00049 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 121 9 H 1S 0.00362 -0.00553 -0.00664 0.02295 0.00000 122 2S 0.00211 -0.00494 -0.02344 0.05157 0.00000 123 10 H 1S 0.00157 -0.00278 -0.00330 0.01680 0.00000 124 2S 0.00242 -0.00457 -0.00282 0.03062 0.00000 125 11 H 1S -0.00127 0.00379 -0.00084 -0.00358 0.00000 126 2S -0.00271 0.00565 -0.00543 -0.00563 0.00000 127 12 H 1S 0.00318 -0.00544 0.00525 0.01002 0.00000 128 2S 0.00532 -0.01020 0.01507 0.02043 0.00000 129 13 H 1S 0.00616 -0.01328 0.01311 0.01636 0.00000 130 2S -0.00143 0.00001 -0.03096 0.05785 0.00000 131 14 H 1S 0.01384 -0.03167 -0.00358 -0.04601 0.00000 132 2S 0.01171 -0.02586 -0.01351 -0.06635 0.00000 133 15 H 1S 0.00305 -0.00969 -0.04273 0.01291 -0.06240 134 2S -0.00545 0.01013 -0.07933 0.03951 -0.14348 135 16 H 1S 0.00305 -0.00969 -0.04273 0.01291 0.06240 136 2S -0.00545 0.01013 -0.07933 0.03951 0.14348 21 22 23 24 25 21 3S 0.75833 22 3PX -0.11525 0.19270 23 3PY 0.08873 -0.08755 0.24202 24 3PZ 0.00000 0.00000 0.00000 0.41167 25 4XX -0.00984 0.01431 0.00103 0.00000 0.00192 26 4YY -0.00786 0.00253 -0.01649 0.00000 -0.00035 27 4ZZ -0.01174 -0.00249 0.00543 0.00000 0.00012 28 4XY 0.01403 -0.01100 0.01119 0.00000 -0.00039 29 4XZ 0.00000 0.00000 0.00000 0.01377 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.01678 0.00000 31 3 C 1S -0.01339 0.00446 0.05032 0.00000 0.00352 32 2S -0.02018 -0.00457 -0.09034 0.00000 -0.00453 33 2PX 0.04387 0.00128 -0.04673 0.00000 -0.00902 34 2PY 0.08811 -0.00447 -0.20553 0.00000 -0.00501 35 2PZ 0.00000 0.00000 0.00000 0.04407 0.00000 36 3S -0.09454 0.02117 -0.08370 0.00000 -0.00253 37 3PX -0.03337 0.01539 -0.02770 0.00000 -0.00100 38 3PY -0.05040 -0.04205 0.03936 0.00000 -0.00104 39 3PZ 0.00000 0.00000 0.00000 0.02452 0.00000 40 4XX -0.01703 0.00807 0.00579 0.00000 0.00115 41 4YY 0.02934 -0.00962 -0.00809 0.00000 -0.00140 42 4ZZ -0.00598 0.00075 0.00835 0.00000 0.00044 43 4XY 0.00251 0.01144 -0.01490 0.00000 0.00062 44 4XZ 0.00000 0.00000 0.00000 0.00671 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.02690 0.00000 46 4 C 1S 0.01712 -0.00918 0.00028 0.00000 -0.00145 47 2S -0.03184 0.02052 -0.00235 0.00000 0.00329 48 2PX -0.05889 0.01670 0.00717 0.00000 0.00584 49 2PY -0.09724 0.01656 0.01911 0.00000 0.00639 50 2PZ 0.00000 0.00000 0.00000 -0.08678 0.00000 51 3S -0.10153 0.05545 -0.00955 0.00000 0.00692 52 3PX -0.01056 -0.00553 0.01999 0.00000 0.00198 53 3PY 0.00350 0.01102 -0.01630 0.00000 0.00214 54 3PZ 0.00000 0.00000 0.00000 -0.07792 0.00000 55 4XX -0.00256 -0.00025 0.00063 0.00000 0.00010 56 4YY 0.00443 -0.00120 -0.00143 0.00000 -0.00031 57 4ZZ 0.00146 -0.00016 -0.00027 0.00000 -0.00009 58 4XY 0.00335 -0.00036 -0.00568 0.00000 -0.00016 59 4XZ 0.00000 0.00000 0.00000 -0.00018 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00268 0.00000 61 5 C 1S -0.01418 0.00281 0.00414 0.00000 0.00108 62 2S 0.02920 -0.00691 -0.01220 0.00000 -0.00252 63 2PX 0.04061 -0.00843 -0.01460 0.00000 -0.00273 64 2PY 0.06594 -0.00529 -0.02383 0.00000 -0.00416 65 2PZ 0.00000 0.00000 0.00000 -0.01382 0.00000 66 3S 0.05887 -0.01571 -0.01547 0.00000 -0.00287 67 3PX 0.00910 0.00062 -0.00090 0.00000 -0.00024 68 3PY 0.04902 -0.01427 -0.00925 0.00000 -0.00242 69 3PZ 0.00000 0.00000 0.00000 -0.01269 0.00000 70 4XX -0.00334 0.00085 0.00107 0.00000 0.00026 71 4YY 0.00121 -0.00029 -0.00002 0.00000 -0.00007 72 4ZZ -0.00107 0.00032 -0.00029 0.00000 0.00007 73 4XY 0.00036 0.00056 0.00029 0.00000 0.00009 74 4XZ 0.00000 0.00000 0.00000 0.00006 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00585 0.00000 76 6 C 1S 0.00538 -0.00016 0.00040 0.00000 -0.00024 77 2S -0.00906 0.00074 -0.00187 0.00000 0.00029 78 2PX -0.00557 0.00589 -0.00235 0.00000 0.00028 79 2PY 0.00325 -0.00350 -0.00594 0.00000 -0.00075 80 2PZ 0.00000 0.00000 0.00000 0.06285 0.00000 81 3S 0.00007 -0.00991 -0.00287 0.00000 -0.00042 82 3PX -0.00586 0.00336 -0.00269 0.00000 0.00015 83 3PY 0.00807 -0.00843 0.00164 0.00000 -0.00088 84 3PZ 0.00000 0.00000 0.00000 0.06053 0.00000 85 4XX -0.00160 0.00026 0.00052 0.00000 0.00010 86 4YY 0.00354 -0.00040 -0.00128 0.00000 -0.00018 87 4ZZ -0.00010 0.00011 -0.00006 0.00000 0.00002 88 4XY 0.00140 0.00050 -0.00127 0.00000 0.00002 89 4XZ 0.00000 0.00000 0.00000 0.00023 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00097 0.00000 91 7 C 1S -0.00827 -0.00230 0.00951 0.00000 0.00002 92 2S 0.01725 0.00403 -0.02133 0.00000 -0.00017 93 2PX 0.01044 -0.00209 -0.00677 0.00000 -0.00010 94 2PY 0.05891 0.00655 -0.04870 0.00000 -0.00109 95 2PZ 0.00000 0.00000 0.00000 0.00173 0.00000 96 3S 0.00196 0.03907 -0.06240 0.00000 0.00150 97 3PX 0.01031 -0.00340 -0.00929 0.00000 -0.00023 98 3PY 0.00777 0.02271 -0.04067 0.00000 0.00052 99 3PZ 0.00000 0.00000 0.00000 0.00513 0.00000 100 4XX -0.00239 0.00021 0.00036 0.00000 0.00011 101 4YY 0.00108 -0.00031 0.00123 0.00000 -0.00013 102 4ZZ -0.00041 -0.00023 0.00037 0.00000 0.00000 103 4XY 0.00026 0.00093 -0.00239 0.00000 0.00011 104 4XZ 0.00000 0.00000 0.00000 -0.00353 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00451 0.00000 106 8 C 1S -0.00171 0.00867 -0.01349 0.00000 0.00149 107 2S 0.00869 -0.01852 0.02386 0.00000 -0.00317 108 2PX -0.04052 0.00879 -0.01733 0.00000 0.00456 109 2PY -0.05532 -0.02189 0.07131 0.00000 -0.00296 110 2PZ 0.00000 0.00000 0.00000 -0.08974 0.00000 111 3S 0.03032 -0.08054 0.11790 0.00000 -0.00499 112 3PX -0.01941 0.04298 -0.06505 0.00000 0.00198 113 3PY -0.00311 -0.00244 0.01685 0.00000 -0.00086 114 3PZ 0.00000 0.00000 0.00000 -0.09048 0.00000 115 4XX -0.00360 -0.00016 0.00443 0.00000 0.00033 116 4YY 0.00328 0.00092 -0.00632 0.00000 -0.00025 117 4ZZ 0.00064 0.00057 -0.00100 0.00000 0.00012 118 4XY 0.00162 0.00005 -0.00117 0.00000 0.00016 119 4XZ 0.00000 0.00000 0.00000 0.00088 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00027 0.00000 121 9 H 1S -0.02729 -0.00775 0.01862 0.00000 0.00176 122 2S -0.02202 -0.01728 0.03806 0.00000 0.00267 123 10 H 1S -0.01456 -0.00468 0.01734 0.00000 0.00001 124 2S -0.01558 -0.00564 0.02590 0.00000 -0.00028 125 11 H 1S 0.00597 0.00051 -0.00186 0.00000 0.00002 126 2S 0.01904 -0.00199 -0.00513 0.00000 -0.00067 127 12 H 1S -0.02519 0.00512 0.00902 0.00000 0.00170 128 2S -0.03359 0.01001 0.01356 0.00000 0.00276 129 13 H 1S -0.03325 0.00774 0.01483 0.00000 0.00175 130 2S -0.00333 -0.02006 0.04593 0.00000 -0.00052 131 14 H 1S -0.06011 0.00220 -0.04187 0.00000 0.00045 132 2S -0.04558 -0.00176 -0.04942 0.00000 -0.00231 133 15 H 1S -0.00724 -0.02562 0.01991 -0.05922 0.00280 134 2S 0.02964 -0.04683 0.03809 -0.11742 -0.00109 135 16 H 1S -0.00724 -0.02562 0.01991 0.05922 0.00280 136 2S 0.02964 -0.04683 0.03809 0.11742 -0.00109 26 27 28 29 30 26 4YY 0.00182 27 4ZZ -0.00025 0.00061 28 4XY -0.00047 0.00010 0.00154 29 4XZ 0.00000 0.00000 0.00000 0.00075 30 4YZ 0.00000 0.00000 0.00000 -0.00048 0.00106 31 3 C 1S -0.00812 0.00445 -0.00102 0.00000 0.00000 32 2S 0.01524 -0.00521 0.00072 0.00000 0.00000 33 2PX 0.00652 -0.00258 -0.01285 0.00000 0.00000 34 2PY 0.01206 -0.00519 -0.00298 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00091 -0.01312 36 3S 0.01253 -0.00261 -0.00087 0.00000 0.00000 37 3PX 0.00275 -0.00023 -0.00300 0.00000 0.00000 38 3PY -0.00220 0.00296 0.00125 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00073 -0.00746 40 4XX -0.00050 0.00035 -0.00011 0.00000 0.00000 41 4YY 0.00035 -0.00057 -0.00003 0.00000 0.00000 42 4ZZ -0.00094 0.00046 0.00005 0.00000 0.00000 43 4XY 0.00054 -0.00048 -0.00069 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00035 -0.00022 45 4YZ 0.00000 0.00000 0.00000 0.00095 -0.00084 46 4 C 1S 0.00023 0.00028 -0.00121 0.00000 0.00000 47 2S -0.00031 -0.00064 0.00244 0.00000 0.00000 48 2PX 0.00144 0.00008 0.00853 0.00000 0.00000 49 2PY 0.00175 0.00090 0.00252 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00524 -0.00318 51 3S -0.00057 0.00063 0.00019 0.00000 0.00000 52 3PX -0.00109 0.00062 0.00388 0.00000 0.00000 53 3PY 0.00147 -0.00093 0.00172 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00424 -0.00145 55 4XX 0.00032 -0.00007 0.00030 0.00000 0.00000 56 4YY -0.00006 -0.00006 -0.00029 0.00000 0.00000 57 4ZZ 0.00000 0.00003 -0.00016 0.00000 0.00000 58 4XY 0.00038 -0.00014 0.00016 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 -0.00041 60 4YZ 0.00000 0.00000 0.00000 0.00009 -0.00021 61 5 C 1S 0.00024 0.00022 0.00058 0.00000 0.00000 62 2S -0.00027 -0.00064 -0.00129 0.00000 0.00000 63 2PX -0.00105 -0.00129 -0.00126 0.00000 0.00000 64 2PY -0.00100 -0.00080 -0.00240 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00121 0.00164 66 3S 0.00078 -0.00119 0.00046 0.00000 0.00000 67 3PX -0.00030 -0.00037 0.00007 0.00000 0.00000 68 3PY -0.00044 -0.00057 0.00012 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00084 0.00164 70 4XX 0.00006 0.00005 0.00023 0.00000 0.00000 71 4YY -0.00007 -0.00002 -0.00007 0.00000 0.00000 72 4ZZ 0.00007 0.00001 0.00000 0.00000 0.00000 73 4XY -0.00006 0.00001 0.00019 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 75 4YZ 0.00000 0.00000 0.00000 -0.00030 -0.00016 76 6 C 1S -0.00029 -0.00012 0.00005 0.00000 0.00000 77 2S 0.00049 -0.00006 -0.00010 0.00000 0.00000 78 2PX 0.00062 0.00008 0.00032 0.00000 0.00000 79 2PY -0.00015 -0.00098 -0.00017 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00306 0.00268 81 3S -0.00011 0.00028 -0.00028 0.00000 0.00000 82 3PX 0.00024 0.00017 -0.00019 0.00000 0.00000 83 3PY -0.00090 -0.00005 0.00001 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00278 0.00177 85 4XX 0.00003 0.00003 0.00006 0.00000 0.00000 86 4YY -0.00008 -0.00005 -0.00009 0.00000 0.00000 87 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 88 4XY -0.00007 -0.00003 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00007 -0.00001 90 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00003 91 7 C 1S 0.00054 0.00028 0.00009 0.00000 0.00000 92 2S -0.00093 -0.00064 -0.00017 0.00000 0.00000 93 2PX -0.00071 0.00008 -0.00033 0.00000 0.00000 94 2PY -0.00282 -0.00185 -0.00043 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00127 0.00085 96 3S 0.00226 -0.00219 -0.00306 0.00000 0.00000 97 3PX -0.00038 -0.00010 -0.00057 0.00000 0.00000 98 3PY 0.00067 -0.00138 -0.00198 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00103 0.00094 100 4XX 0.00010 0.00005 0.00005 0.00000 0.00000 101 4YY -0.00005 -0.00003 -0.00008 0.00000 0.00000 102 4ZZ 0.00006 0.00002 0.00001 0.00000 0.00000 103 4XY -0.00002 0.00000 0.00004 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00015 -0.00012 105 4YZ 0.00000 0.00000 0.00000 -0.00018 -0.00014 106 8 C 1S -0.00032 0.00009 0.00020 0.00000 0.00000 107 2S 0.00084 -0.00042 -0.00046 0.00000 0.00000 108 2PX 0.00068 0.00207 0.00262 0.00000 0.00000 109 2PY 0.00502 0.00086 -0.00173 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00321 -0.00371 111 3S -0.00514 0.00278 0.00322 0.00000 0.00000 112 3PX 0.00450 -0.00137 -0.00166 0.00000 0.00000 113 3PY 0.00164 -0.00040 -0.00232 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00293 -0.00164 115 4XX -0.00010 0.00017 0.00043 0.00000 0.00000 116 4YY 0.00039 -0.00025 -0.00036 0.00000 0.00000 117 4ZZ -0.00008 0.00002 0.00004 0.00000 0.00000 118 4XY -0.00037 0.00009 0.00007 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00010 0.00023 120 4YZ 0.00000 0.00000 0.00000 -0.00007 -0.00036 121 9 H 1S 0.00032 0.00151 0.00217 0.00000 0.00000 122 2S -0.00205 0.00212 0.00374 0.00000 0.00000 123 10 H 1S 0.00056 0.00055 -0.00015 0.00000 0.00000 124 2S 0.00058 0.00052 -0.00026 0.00000 0.00000 125 11 H 1S -0.00019 0.00033 -0.00021 0.00000 0.00000 126 2S -0.00084 0.00015 -0.00035 0.00000 0.00000 127 12 H 1S 0.00058 0.00066 0.00118 0.00000 0.00000 128 2S 0.00029 0.00077 0.00189 0.00000 0.00000 129 13 H 1S -0.00045 0.00023 -0.00157 0.00000 0.00000 130 2S -0.00215 0.00086 -0.00087 0.00000 0.00000 131 14 H 1S 0.00756 -0.00093 0.00571 0.00000 0.00000 132 2S 0.00774 -0.00073 0.00320 0.00000 0.00000 133 15 H 1S -0.00355 0.00015 -0.00048 0.00362 0.00291 134 2S -0.00381 0.00074 0.00098 0.00074 0.00410 135 16 H 1S -0.00355 0.00015 -0.00048 -0.00362 -0.00291 136 2S -0.00381 0.00074 0.00098 -0.00074 -0.00410 31 32 33 34 35 31 3 C 1S 2.05177 32 2S -0.06718 0.34780 33 2PX 0.00621 -0.01473 0.45266 34 2PY 0.01875 -0.03880 -0.03108 0.35644 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.35186 36 3S -0.15313 0.24293 -0.01274 -0.04035 0.00000 37 3PX 0.00146 0.00570 0.06405 0.00620 0.00000 38 3PY 0.04720 -0.04909 0.00985 0.00136 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.19955 40 4XX -0.01608 -0.00392 -0.01119 -0.00919 0.00000 41 4YY -0.01486 -0.00521 0.01518 0.01775 0.00000 42 4ZZ -0.01025 -0.01776 -0.00133 -0.00428 0.00000 43 4XY 0.00032 -0.00028 -0.00865 0.01559 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00129 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00516 46 4 C 1S 0.01769 -0.03658 0.07771 0.01029 0.00000 47 2S -0.03634 0.06531 -0.15615 -0.01578 0.00000 48 2PX -0.08062 0.17292 -0.31139 -0.04906 0.00000 49 2PY -0.01831 0.04469 -0.06695 0.01646 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.20817 51 3S 0.00324 0.03445 -0.16122 -0.00950 0.00000 52 3PX -0.00585 0.03424 -0.11196 -0.01450 0.00000 53 3PY -0.01746 0.01640 -0.06020 0.04512 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.14008 55 4XX -0.00667 0.01275 -0.00597 -0.00468 0.00000 56 4YY 0.00299 -0.00779 0.01039 0.00453 0.00000 57 4ZZ 0.00177 -0.00443 0.00694 0.00168 0.00000 58 4XY -0.00220 0.00381 -0.00837 0.00729 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.01265 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00270 61 5 C 1S -0.00399 0.01081 -0.01236 -0.00374 0.00000 62 2S 0.00967 -0.02343 0.03207 0.01181 0.00000 63 2PX 0.01041 -0.02754 0.03160 0.00716 0.00000 64 2PY 0.01409 -0.03889 0.03091 0.00868 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01222 66 3S -0.00982 -0.01073 0.00928 0.03526 0.00000 67 3PX -0.00671 -0.00034 -0.00557 -0.00328 0.00000 68 3PY 0.00779 -0.02402 0.01030 0.02231 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02152 70 4XX -0.00157 0.00388 -0.00706 -0.00094 0.00000 71 4YY 0.00051 -0.00122 0.00144 -0.00023 0.00000 72 4ZZ -0.00014 0.00055 0.00014 0.00071 0.00000 73 4XY -0.00172 0.00366 -0.00875 -0.00237 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00013 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.01127 76 6 C 1S -0.00363 0.00612 -0.00293 -0.00794 0.00000 77 2S 0.00534 -0.01178 0.00601 0.01756 0.00000 78 2PX 0.00242 -0.00520 -0.02820 0.01781 0.00000 79 2PY 0.00751 -0.01711 0.01846 0.01979 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.13255 81 3S 0.03187 -0.04371 0.01936 0.04156 0.00000 82 3PX 0.00518 -0.00615 -0.01193 0.00933 0.00000 83 3PY 0.01641 -0.02120 0.01166 0.00732 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10937 85 4XX -0.00025 0.00081 -0.00140 0.00026 0.00000 86 4YY 0.00023 -0.00100 0.00132 -0.00059 0.00000 87 4ZZ -0.00064 0.00075 -0.00013 -0.00010 0.00000 88 4XY 0.00026 -0.00085 -0.00229 0.00068 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00082 91 7 C 1S -0.00383 0.01045 0.00719 -0.01013 0.00000 92 2S 0.01014 -0.02400 -0.01769 0.02675 0.00000 93 2PX -0.00023 -0.00080 0.00526 -0.00449 0.00000 94 2PY 0.01736 -0.04705 -0.02787 0.03303 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01748 96 3S -0.01659 0.00117 0.00581 0.05206 0.00000 97 3PX 0.01164 -0.01617 0.00424 0.01895 0.00000 98 3PY -0.00282 -0.01040 0.00439 0.02797 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02865 100 4XX 0.00065 -0.00098 -0.00193 0.00291 0.00000 101 4YY -0.00184 0.00379 0.00545 -0.00693 0.00000 102 4ZZ 0.00002 0.00034 0.00022 0.00047 0.00000 103 4XY 0.00150 -0.00354 -0.00491 0.00499 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00679 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00923 106 8 C 1S 0.01769 -0.03631 -0.05749 0.05438 0.00000 107 2S -0.03714 0.06553 0.11662 -0.10366 0.00000 108 2PX 0.05247 -0.10635 -0.13608 0.16182 0.00000 109 2PY -0.06256 0.13691 0.18629 -0.15249 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.21567 111 3S 0.02592 -0.00365 0.13740 -0.14766 0.00000 112 3PX -0.01524 -0.00058 -0.02911 0.08200 0.00000 113 3PY -0.01528 0.03078 0.10618 -0.04095 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.15164 115 4XX -0.00135 0.00207 -0.01075 -0.00226 0.00000 116 4YY -0.00214 0.00263 0.00680 0.00456 0.00000 117 4ZZ 0.00169 -0.00436 -0.00490 0.00550 0.00000 118 4XY 0.00591 -0.01209 -0.00680 0.00909 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00835 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.01031 121 9 H 1S 0.01146 -0.02405 -0.04287 0.03371 0.00000 122 2S 0.02121 -0.03579 -0.09869 0.03209 0.00000 123 10 H 1S -0.00883 0.02098 0.02404 -0.02314 0.00000 124 2S -0.01496 0.03178 0.04185 -0.04471 0.00000 125 11 H 1S -0.00003 0.00026 -0.00226 -0.00630 0.00000 126 2S 0.00392 -0.00621 -0.00192 -0.00828 0.00000 127 12 H 1S -0.00887 0.02160 -0.03408 -0.00470 0.00000 128 2S -0.01407 0.03115 -0.06284 -0.01235 0.00000 129 13 H 1S 0.01079 -0.02403 0.05261 0.00293 0.00000 130 2S 0.02065 -0.03643 0.10290 -0.03036 0.00000 131 14 H 1S -0.00964 0.02304 0.01676 0.03848 0.00000 132 2S -0.01027 0.02389 0.03557 0.04794 0.00000 133 15 H 1S 0.00354 -0.00748 -0.00816 -0.00872 -0.01691 134 2S 0.00388 -0.00903 -0.00509 -0.01716 0.01173 135 16 H 1S 0.00354 -0.00748 -0.00816 -0.00872 0.01691 136 2S 0.00388 -0.00903 -0.00509 -0.01716 -0.01173 36 37 38 39 40 36 3S 0.21052 37 3PX 0.01036 0.02404 38 3PY -0.04392 -0.00331 0.04134 39 3PZ 0.00000 0.00000 0.00000 0.11388 40 4XX -0.00200 -0.00084 0.00107 0.00000 0.00192 41 4YY -0.00538 0.00052 -0.00130 0.00000 -0.00181 42 4ZZ -0.01065 -0.00043 0.00328 0.00000 0.00063 43 4XY 0.00146 0.00001 -0.00514 0.00000 -0.00002 44 4XZ 0.00000 0.00000 0.00000 -0.00070 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00282 0.00000 46 4 C 1S 0.00051 0.00195 0.00554 0.00000 -0.00709 47 2S 0.03436 -0.01859 -0.02359 0.00000 0.01223 48 2PX 0.14034 -0.03702 -0.04015 0.00000 0.00414 49 2PY 0.00082 -0.00142 0.04787 0.00000 0.00659 50 2PZ 0.00000 0.00000 0.00000 0.11474 0.00000 51 3S 0.01707 -0.00294 -0.01520 0.00000 0.01433 52 3PX 0.02250 -0.01025 -0.00569 0.00000 0.00158 53 3PY -0.00047 -0.00582 0.00375 0.00000 0.00204 54 3PZ 0.00000 0.00000 0.00000 0.07804 0.00000 55 4XX 0.00938 -0.00129 -0.00059 0.00000 0.00004 56 4YY -0.00735 0.00226 0.00092 0.00000 -0.00016 57 4ZZ -0.00239 0.00083 0.00112 0.00000 -0.00051 58 4XY 0.00551 -0.00212 -0.00246 0.00000 -0.00045 59 4XZ 0.00000 0.00000 0.00000 0.00725 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00191 0.00000 61 5 C 1S -0.00441 -0.00009 0.01007 0.00000 0.00035 62 2S -0.01072 0.00832 -0.01312 0.00000 -0.00078 63 2PX -0.06298 0.04637 -0.02189 0.00000 0.00054 64 2PY -0.00722 -0.02018 -0.03058 0.00000 0.00020 65 2PZ 0.00000 0.00000 0.00000 -0.01660 0.00000 66 3S 0.00016 0.00323 -0.01382 0.00000 -0.00203 67 3PX -0.01254 0.00973 -0.00705 0.00000 0.00079 68 3PY -0.01706 -0.01081 -0.00690 0.00000 -0.00156 69 3PZ 0.00000 0.00000 0.00000 -0.01829 0.00000 70 4XX 0.00366 -0.00326 0.00091 0.00000 0.00003 71 4YY -0.00172 0.00123 -0.00042 0.00000 0.00024 72 4ZZ 0.00033 0.00020 0.00059 0.00000 -0.00005 73 4XY 0.00543 -0.00254 -0.00241 0.00000 0.00015 74 4XZ 0.00000 0.00000 0.00000 -0.00030 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00662 0.00000 76 6 C 1S 0.02745 -0.00340 -0.01410 0.00000 -0.00032 77 2S -0.03781 0.00436 0.01860 0.00000 0.00082 78 2PX -0.01092 -0.04913 0.01435 0.00000 0.00189 79 2PY -0.05348 0.01864 0.00167 0.00000 -0.00020 80 2PZ 0.00000 0.00000 0.00000 -0.08778 0.00000 81 3S -0.06727 0.00551 0.02642 0.00000 0.00105 82 3PX -0.00548 -0.01503 0.00364 0.00000 0.00145 83 3PY -0.02683 0.00529 0.00100 0.00000 -0.00077 84 3PZ 0.00000 0.00000 0.00000 -0.07025 0.00000 85 4XX 0.00134 -0.00132 0.00087 0.00000 -0.00002 86 4YY 0.00009 0.00115 -0.00217 0.00000 -0.00017 87 4ZZ 0.00152 -0.00007 -0.00036 0.00000 0.00001 88 4XY -0.00043 -0.00244 -0.00053 0.00000 -0.00016 89 4XZ 0.00000 0.00000 0.00000 -0.00008 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00011 0.00000 91 7 C 1S -0.00430 0.00397 0.01086 0.00000 0.00149 92 2S -0.01038 -0.00986 -0.01198 0.00000 -0.00295 93 2PX 0.03836 0.04395 -0.02853 0.00000 -0.00188 94 2PY -0.04742 -0.02267 -0.03653 0.00000 -0.00641 95 2PZ 0.00000 0.00000 0.00000 -0.01922 0.00000 96 3S 0.01329 -0.00105 -0.01960 0.00000 -0.00354 97 3PX -0.00472 0.01348 -0.00575 0.00000 -0.00071 98 3PY -0.01298 0.00162 -0.01715 0.00000 -0.00181 99 3PZ 0.00000 0.00000 0.00000 -0.02202 0.00000 100 4XX -0.00249 0.00044 0.00196 0.00000 0.00038 101 4YY 0.00443 0.00140 -0.00219 0.00000 -0.00022 102 4ZZ 0.00014 0.00010 0.00077 0.00000 0.00009 103 4XY -0.00382 -0.00305 0.00034 0.00000 0.00016 104 4XZ 0.00000 0.00000 0.00000 0.00430 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00522 0.00000 106 8 C 1S 0.00309 -0.00013 -0.00131 0.00000 -0.00142 107 2S 0.02886 0.00640 -0.01771 0.00000 0.00077 108 2PX -0.10139 -0.01014 0.03895 0.00000 0.01219 109 2PY 0.08389 0.02798 0.03198 0.00000 0.00473 110 2PZ 0.00000 0.00000 0.00000 0.11947 0.00000 111 3S -0.03227 -0.00824 0.02842 0.00000 0.00105 112 3PX 0.00292 0.00873 -0.01375 0.00000 0.00308 113 3PY 0.00700 0.01133 0.01499 0.00000 0.00099 114 3PZ 0.00000 0.00000 0.00000 0.08481 0.00000 115 4XX -0.00085 -0.00224 0.00144 0.00000 0.00097 116 4YY 0.00313 0.00169 -0.00174 0.00000 -0.00068 117 4ZZ -0.00221 -0.00019 0.00100 0.00000 -0.00010 118 4XY -0.01037 -0.00238 0.00145 0.00000 0.00014 119 4XZ 0.00000 0.00000 0.00000 -0.00459 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00616 0.00000 121 9 H 1S -0.04578 -0.00879 0.02315 0.00000 0.00920 122 2S -0.05304 -0.02059 0.02987 0.00000 0.00876 123 10 H 1S 0.03864 0.02973 -0.00095 0.00000 0.00056 124 2S 0.03955 0.03383 -0.00052 0.00000 0.00082 125 11 H 1S 0.01401 -0.00061 -0.00217 0.00000 -0.00058 126 2S 0.01506 -0.00264 -0.01192 0.00000 -0.00162 127 12 H 1S 0.04145 -0.02881 0.01008 0.00000 -0.00024 128 2S 0.04225 -0.03407 0.00989 0.00000 0.00081 129 13 H 1S -0.04707 0.01252 0.02990 0.00000 0.00607 130 2S -0.05597 0.01762 0.03625 0.00000 0.00199 131 14 H 1S 0.04489 0.01267 -0.00470 0.00000 -0.00185 132 2S 0.03982 0.01612 -0.00488 0.00000 -0.00207 133 15 H 1S -0.02423 -0.01479 0.02072 -0.01338 -0.00047 134 2S -0.02430 -0.01240 0.01830 0.00376 -0.00123 135 16 H 1S -0.02423 -0.01479 0.02072 0.01338 -0.00047 136 2S -0.02430 -0.01240 0.01830 -0.00376 -0.00123 41 42 43 44 45 41 4YY 0.00312 42 4ZZ -0.00028 0.00121 43 4XY 0.00027 -0.00028 0.00215 44 4XZ 0.00000 0.00000 0.00000 0.00088 45 4YZ 0.00000 0.00000 0.00000 0.00026 0.00206 46 4 C 1S 0.00409 0.00170 -0.00224 0.00000 0.00000 47 2S -0.00913 -0.00408 0.00511 0.00000 0.00000 48 2PX -0.01520 -0.00530 0.00675 0.00000 0.00000 49 2PY -0.00976 0.00002 -0.01144 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.01450 -0.00783 51 3S -0.01290 -0.00159 0.00544 0.00000 0.00000 52 3PX -0.00527 -0.00050 0.00122 0.00000 0.00000 53 3PY -0.00170 -0.00103 0.00002 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.01055 -0.00619 55 4XX -0.00056 -0.00045 -0.00038 0.00000 0.00000 56 4YY 0.00072 0.00018 -0.00001 0.00000 0.00000 57 4ZZ 0.00043 0.00026 -0.00011 0.00000 0.00000 58 4XY 0.00034 -0.00028 0.00092 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00006 -0.00033 60 4YZ 0.00000 0.00000 0.00000 0.00043 0.00010 61 5 C 1S -0.00135 0.00022 -0.00183 0.00000 0.00000 62 2S 0.00320 -0.00024 0.00387 0.00000 0.00000 63 2PX 0.00250 -0.00054 0.00422 0.00000 0.00000 64 2PY 0.00684 -0.00088 0.00933 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.01243 0.00045 66 3S 0.00360 -0.00073 0.00508 0.00000 0.00000 67 3PX -0.00057 -0.00022 0.00167 0.00000 0.00000 68 3PY 0.00465 -0.00022 0.00274 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00871 0.00064 70 4XX -0.00047 -0.00004 -0.00015 0.00000 0.00000 71 4YY 0.00010 -0.00004 0.00006 0.00000 0.00000 72 4ZZ -0.00004 0.00002 -0.00015 0.00000 0.00000 73 4XY -0.00025 -0.00015 0.00048 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00012 -0.00007 75 4YZ 0.00000 0.00000 0.00000 -0.00055 -0.00046 76 6 C 1S 0.00010 -0.00043 0.00014 0.00000 0.00000 77 2S -0.00079 0.00044 -0.00049 0.00000 0.00000 78 2PX -0.00170 0.00005 0.00242 0.00000 0.00000 79 2PY -0.00044 0.00015 -0.00124 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00065 0.00386 81 3S 0.00136 0.00130 -0.00117 0.00000 0.00000 82 3PX -0.00108 0.00016 0.00213 0.00000 0.00000 83 3PY 0.00146 0.00052 -0.00101 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00089 0.00436 85 4XX -0.00015 0.00002 -0.00016 0.00000 0.00000 86 4YY 0.00045 -0.00007 0.00033 0.00000 0.00000 87 4ZZ -0.00003 -0.00001 -0.00001 0.00000 0.00000 88 4XY 0.00036 -0.00004 0.00004 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00066 -0.00024 90 4YZ 0.00000 0.00000 0.00000 -0.00028 -0.00011 91 7 C 1S -0.00226 0.00025 -0.00020 0.00000 0.00000 92 2S 0.00512 -0.00024 0.00055 0.00000 0.00000 93 2PX 0.00281 -0.00012 0.00027 0.00000 0.00000 94 2PY 0.01296 -0.00110 -0.00022 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.01037 -0.00568 96 3S 0.00475 -0.00148 0.00318 0.00000 0.00000 97 3PX 0.00222 0.00020 0.00109 0.00000 0.00000 98 3PY 0.00399 -0.00083 0.00207 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00755 -0.00318 100 4XX -0.00046 0.00010 0.00015 0.00000 0.00000 101 4YY 0.00021 -0.00018 -0.00040 0.00000 0.00000 102 4ZZ -0.00016 0.00003 0.00004 0.00000 0.00000 103 4XY 0.00026 0.00004 0.00016 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00012 -0.00033 105 4YZ 0.00000 0.00000 0.00000 0.00023 -0.00064 106 8 C 1S -0.00182 0.00170 0.00632 0.00000 0.00000 107 2S 0.00259 -0.00413 -0.01196 0.00000 0.00000 108 2PX -0.00667 0.00440 0.00694 0.00000 0.00000 109 2PY -0.01193 -0.00311 -0.01030 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00837 -0.01555 111 3S 0.00196 0.00064 -0.01901 0.00000 0.00000 112 3PX -0.00085 -0.00111 0.00617 0.00000 0.00000 113 3PY -0.00183 -0.00092 -0.00396 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00585 -0.01261 115 4XX -0.00106 0.00004 -0.00006 0.00000 0.00000 116 4YY 0.00079 -0.00028 0.00027 0.00000 0.00000 117 4ZZ 0.00001 0.00025 0.00053 0.00000 0.00000 118 4XY 0.00043 0.00041 0.00031 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00033 120 4YZ 0.00000 0.00000 0.00000 -0.00037 -0.00001 121 9 H 1S -0.00569 0.00100 -0.00158 0.00000 0.00000 122 2S -0.00710 0.00228 0.00015 0.00000 0.00000 123 10 H 1S -0.00303 0.00013 -0.00052 0.00000 0.00000 124 2S -0.00403 -0.00006 -0.00162 0.00000 0.00000 125 11 H 1S 0.00181 -0.00007 0.00084 0.00000 0.00000 126 2S 0.00356 -0.00019 0.00164 0.00000 0.00000 127 12 H 1S -0.00232 0.00012 -0.00166 0.00000 0.00000 128 2S -0.00421 0.00002 -0.00161 0.00000 0.00000 129 13 H 1S -0.00217 0.00079 -0.00736 0.00000 0.00000 130 2S 0.00029 0.00200 -0.01063 0.00000 0.00000 131 14 H 1S -0.00119 -0.00092 -0.00061 0.00000 0.00000 132 2S 0.00036 -0.00148 -0.00015 0.00000 0.00000 133 15 H 1S 0.00142 0.00047 -0.00111 -0.00021 -0.00325 134 2S 0.00234 0.00048 -0.00276 -0.00082 -0.00803 135 16 H 1S 0.00142 0.00047 -0.00111 0.00021 0.00325 136 2S 0.00234 0.00048 -0.00276 0.00082 0.00803 46 47 48 49 50 46 4 C 1S 2.05255 47 2S -0.06204 0.32567 48 2PX 0.00217 -0.00222 0.41033 49 2PY -0.00100 -0.00538 -0.00251 0.42618 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.34986 51 3S -0.17330 0.26440 0.01836 0.04517 0.00000 52 3PX 0.00148 -0.01828 0.14055 0.01034 0.00000 53 3PY -0.00587 0.02471 0.01989 0.11591 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.24489 55 4XX -0.01821 -0.00149 0.01100 0.01073 0.00000 56 4YY -0.01944 0.00107 -0.01502 -0.00363 0.00000 57 4ZZ -0.01133 -0.01595 -0.00014 -0.00082 0.00000 58 4XY 0.00210 -0.00338 0.01292 -0.01390 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00558 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00670 61 5 C 1S 0.01740 -0.03533 0.02439 0.07624 0.00000 62 2S -0.03556 0.06253 -0.05300 -0.15401 0.00000 63 2PX -0.02666 0.05029 -0.01528 -0.09806 0.00000 64 2PY -0.07659 0.16140 -0.10080 -0.28390 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.22237 66 3S 0.00318 0.02683 -0.00517 -0.15063 0.00000 67 3PX 0.00046 0.01521 0.01589 -0.02646 0.00000 68 3PY -0.01203 0.03625 -0.03790 -0.08525 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.14632 70 4XX 0.00236 -0.00577 0.00971 0.00688 0.00000 71 4YY -0.00577 0.00983 -0.00709 -0.00182 0.00000 72 4ZZ 0.00187 -0.00431 0.00152 0.00671 0.00000 73 4XY -0.00313 0.00652 0.00788 -0.01073 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00338 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.01378 76 6 C 1S -0.00312 0.00846 0.00082 -0.01519 0.00000 77 2S 0.00836 -0.01959 0.00026 0.03913 0.00000 78 2PX -0.00442 0.01527 0.00637 -0.01910 0.00000 79 2PY 0.01367 -0.03600 0.00302 0.04962 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03403 81 3S -0.00570 -0.00811 -0.04559 0.04677 0.00000 82 3PX -0.00753 0.01472 0.00618 -0.04018 0.00000 83 3PY -0.00254 -0.00682 -0.02075 0.01190 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04223 85 4XX 0.00139 -0.00272 0.00130 0.00535 0.00000 86 4YY -0.00217 0.00482 -0.00222 -0.01167 0.00000 87 4ZZ 0.00011 0.00009 0.00015 0.00033 0.00000 88 4XY -0.00009 0.00050 -0.00041 0.00065 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00971 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00615 91 7 C 1S -0.00309 0.00531 0.00422 -0.00766 0.00000 92 2S 0.00539 -0.01124 -0.01053 0.01679 0.00000 93 2PX -0.00650 0.01216 -0.00589 -0.02813 0.00000 94 2PY 0.00422 -0.01017 -0.02505 0.00331 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.13310 96 3S 0.02034 -0.02631 -0.01145 0.04227 0.00000 97 3PX -0.00801 0.01012 -0.01778 -0.01841 0.00000 98 3PY 0.00597 -0.00647 -0.00899 -0.00265 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10953 100 4XX -0.00006 0.00009 0.00214 0.00171 0.00000 101 4YY -0.00001 -0.00016 -0.00192 -0.00209 0.00000 102 4ZZ -0.00037 0.00044 -0.00009 -0.00014 0.00000 103 4XY -0.00038 0.00117 0.00028 -0.00018 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00019 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00164 106 8 C 1S -0.00419 0.01015 0.01774 -0.00073 0.00000 107 2S 0.00979 -0.02226 -0.04075 0.00222 0.00000 108 2PX -0.01434 0.03513 0.04819 -0.00038 0.00000 109 2PY 0.00980 -0.02284 -0.03194 0.00448 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00023 111 3S 0.01034 -0.03684 -0.10621 0.02688 0.00000 112 3PX -0.00257 0.01615 0.02467 -0.01656 0.00000 113 3PY 0.01000 -0.01941 -0.05469 0.00934 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00176 115 4XX -0.00175 0.00394 0.01089 0.00038 0.00000 116 4YY 0.00111 -0.00202 -0.00501 -0.00032 0.00000 117 4ZZ -0.00009 0.00040 0.00056 0.00036 0.00000 118 4XY 0.00023 -0.00031 -0.00249 0.00047 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00486 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.01000 121 9 H 1S -0.00687 0.01606 0.03138 0.00198 0.00000 122 2S -0.01116 0.02288 0.06646 0.00597 0.00000 123 10 H 1S -0.00044 0.00050 0.00200 -0.00432 0.00000 124 2S 0.00173 -0.00315 0.00197 -0.00617 0.00000 125 11 H 1S -0.00825 0.01914 -0.00912 -0.03329 0.00000 126 2S -0.01341 0.02852 -0.01547 -0.06633 0.00000 127 12 H 1S 0.01325 -0.02792 0.03077 0.03336 0.00000 128 2S 0.01770 -0.03191 0.06533 0.06054 0.00000 129 13 H 1S -0.06078 0.11457 -0.17576 0.20201 0.00000 130 2S -0.01171 0.02153 -0.16435 0.17318 0.00000 131 14 H 1S 0.00165 -0.00341 -0.00866 -0.00216 0.00000 132 2S 0.00343 -0.00629 -0.02167 -0.00926 0.00000 133 15 H 1S 0.00058 -0.00157 0.00036 -0.00157 0.01163 134 2S 0.00211 -0.00478 -0.00235 -0.00573 0.03402 135 16 H 1S 0.00058 -0.00157 0.00036 -0.00157 -0.01163 136 2S 0.00211 -0.00478 -0.00235 -0.00573 -0.03402 51 52 53 54 55 51 3S 0.26149 52 3PX -0.00187 0.05713 53 3PY 0.03135 0.00968 0.04410 54 3PZ 0.00000 0.00000 0.00000 0.17370 55 4XX -0.00035 0.00295 0.00271 0.00000 0.00109 56 4YY 0.00130 -0.00398 -0.00097 0.00000 -0.00052 57 4ZZ -0.01176 0.00066 -0.00143 0.00000 0.00014 58 4XY -0.00509 0.00347 -0.00229 0.00000 0.00010 59 4XZ 0.00000 0.00000 0.00000 0.00384 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00436 0.00000 61 5 C 1S 0.00836 0.00723 0.00816 0.00000 0.00206 62 2S 0.01904 -0.00758 -0.03405 0.00000 -0.00552 63 2PX 0.07629 0.02119 -0.01983 0.00000 -0.00983 64 2PY 0.08505 -0.07059 -0.06917 0.00000 -0.00828 65 2PZ 0.00000 0.00000 0.00000 0.14506 0.00000 66 3S -0.01474 0.00840 -0.02775 0.00000 -0.00437 67 3PX 0.02129 0.01139 -0.00388 0.00000 -0.00229 68 3PY 0.00759 -0.02293 -0.01780 0.00000 -0.00294 69 3PZ 0.00000 0.00000 0.00000 0.09643 0.00000 70 4XX -0.00771 0.00306 0.00262 0.00000 0.00069 71 4YY 0.01007 -0.00299 -0.00073 0.00000 -0.00034 72 4ZZ -0.00179 0.00018 0.00143 0.00000 0.00020 73 4XY 0.00347 0.00090 -0.00219 0.00000 0.00016 74 4XZ 0.00000 0.00000 0.00000 0.00180 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.01026 0.00000 76 6 C 1S -0.00685 -0.00814 0.00076 0.00000 0.00080 77 2S -0.00622 0.01056 0.00980 0.00000 -0.00128 78 2PX -0.04875 -0.02253 0.01097 0.00000 0.00179 79 2PY -0.04707 0.03716 0.03330 0.00000 -0.00259 80 2PZ 0.00000 0.00000 0.00000 -0.04502 0.00000 81 3S 0.01069 -0.00431 0.01127 0.00000 -0.00292 82 3PX -0.00651 -0.00558 -0.00501 0.00000 -0.00054 83 3PY -0.01161 0.00334 0.00841 0.00000 -0.00140 84 3PZ 0.00000 0.00000 0.00000 -0.04394 0.00000 85 4XX -0.00443 0.00023 0.00204 0.00000 0.00033 86 4YY 0.00562 -0.00128 -0.00392 0.00000 -0.00041 87 4ZZ 0.00005 -0.00025 0.00008 0.00000 0.00010 88 4XY -0.00029 -0.00208 0.00011 0.00000 0.00014 89 4XZ 0.00000 0.00000 0.00000 -0.00722 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00385 0.00000 91 7 C 1S 0.02219 0.00676 -0.01343 0.00000 -0.00025 92 2S -0.03213 -0.01032 0.02019 0.00000 0.00044 93 2PX 0.06218 0.00734 -0.01545 0.00000 -0.00161 94 2PY -0.02105 -0.01216 0.01226 0.00000 -0.00094 95 2PZ 0.00000 0.00000 0.00000 -0.11179 0.00000 96 3S -0.04156 -0.01128 0.02819 0.00000 0.00143 97 3PX 0.02398 -0.00233 -0.00506 0.00000 -0.00179 98 3PY -0.00303 -0.00192 0.00483 0.00000 -0.00114 99 3PZ 0.00000 0.00000 0.00000 -0.08865 0.00000 100 4XX 0.00097 0.00187 0.00107 0.00000 -0.00014 101 4YY 0.00039 -0.00130 -0.00187 0.00000 0.00013 102 4ZZ 0.00115 0.00010 -0.00057 0.00000 -0.00001 103 4XY 0.00086 -0.00089 0.00066 0.00000 -0.00004 104 4XZ 0.00000 0.00000 0.00000 0.00085 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00108 0.00000 106 8 C 1S 0.00651 0.00598 0.00980 0.00000 -0.00082 107 2S -0.02807 -0.01816 -0.01090 0.00000 0.00191 108 2PX 0.07500 0.03785 0.02810 0.00000 -0.00575 109 2PY -0.03184 -0.01251 -0.03359 0.00000 0.00352 110 2PZ 0.00000 0.00000 0.00000 -0.00695 0.00000 111 3S -0.04965 -0.03653 -0.02088 0.00000 0.00120 112 3PX 0.03335 0.01014 0.01134 0.00000 -0.00182 113 3PY -0.02760 -0.01788 -0.00940 0.00000 0.00012 114 3PZ 0.00000 0.00000 0.00000 -0.00370 0.00000 115 4XX 0.00427 0.00440 0.00111 0.00000 0.00013 116 4YY -0.00273 -0.00245 -0.00002 0.00000 0.00000 117 4ZZ 0.00104 0.00048 0.00049 0.00000 -0.00012 118 4XY -0.00044 -0.00016 0.00198 0.00000 -0.00041 119 4XZ 0.00000 0.00000 0.00000 -0.00306 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00752 0.00000 121 9 H 1S 0.03311 0.02232 0.01106 0.00000 -0.00191 122 2S 0.03357 0.03547 0.01390 0.00000 -0.00121 123 10 H 1S 0.01754 0.00586 -0.00594 0.00000 0.00006 124 2S 0.01732 0.00932 -0.01162 0.00000 -0.00006 125 11 H 1S 0.03980 -0.01702 -0.02329 0.00000 -0.00021 126 2S 0.03843 -0.02128 -0.02936 0.00000 -0.00093 127 12 H 1S -0.05507 0.00221 0.00995 0.00000 0.00568 128 2S -0.05109 0.01188 0.01864 0.00000 0.00680 129 13 H 1S 0.11219 -0.05868 0.05332 0.00000 0.00010 130 2S 0.02815 -0.04666 0.03395 0.00000 -0.00004 131 14 H 1S -0.00732 -0.00839 0.00748 0.00000 -0.00001 132 2S -0.00964 -0.01245 0.00433 0.00000 -0.00051 133 15 H 1S -0.00828 0.00290 -0.00715 0.01109 -0.00002 134 2S -0.01415 0.00347 -0.00806 0.02903 0.00001 135 16 H 1S -0.00828 0.00290 -0.00715 -0.01109 -0.00002 136 2S -0.01415 0.00347 -0.00806 -0.02903 0.00001 56 57 58 59 60 56 4YY 0.00111 57 4ZZ 0.00004 0.00092 58 4XY -0.00046 0.00022 0.00148 59 4XZ 0.00000 0.00000 0.00000 0.00049 60 4YZ 0.00000 0.00000 0.00000 0.00019 0.00045 61 5 C 1S -0.00557 0.00186 -0.00311 0.00000 0.00000 62 2S 0.00986 -0.00434 0.00574 0.00000 0.00000 63 2PX 0.00872 -0.00281 -0.00897 0.00000 0.00000 64 2PY 0.00130 -0.00537 0.00651 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00348 -0.01172 66 3S 0.00677 -0.00232 0.00800 0.00000 0.00000 67 3PX 0.00116 -0.00075 -0.00230 0.00000 0.00000 68 3PY 0.00069 -0.00109 0.00222 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00283 -0.00791 70 4XX -0.00050 0.00021 0.00062 0.00000 0.00000 71 4YY 0.00029 -0.00040 -0.00054 0.00000 0.00000 72 4ZZ -0.00040 0.00028 -0.00026 0.00000 0.00000 73 4XY -0.00048 -0.00023 0.00086 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00028 75 4YZ 0.00000 0.00000 0.00000 0.00039 -0.00001 76 6 C 1S -0.00155 0.00014 0.00154 0.00000 0.00000 77 2S 0.00334 0.00004 -0.00331 0.00000 0.00000 78 2PX -0.00548 0.00041 0.00415 0.00000 0.00000 79 2PY 0.00825 -0.00046 -0.00523 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00658 -0.00856 81 3S 0.00428 0.00000 -0.00494 0.00000 0.00000 82 3PX -0.00142 -0.00012 0.00262 0.00000 0.00000 83 3PY 0.00302 -0.00023 -0.00215 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00521 -0.00562 85 4XX -0.00018 0.00010 0.00020 0.00000 0.00000 86 4YY 0.00020 -0.00019 0.00012 0.00000 0.00000 87 4ZZ -0.00018 0.00004 0.00009 0.00000 0.00000 88 4XY -0.00044 0.00006 0.00008 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00010 0.00025 90 4YZ 0.00000 0.00000 0.00000 -0.00005 -0.00033 91 7 C 1S 0.00016 -0.00034 -0.00017 0.00000 0.00000 92 2S -0.00044 0.00040 0.00062 0.00000 0.00000 93 2PX 0.00186 -0.00040 -0.00019 0.00000 0.00000 94 2PY 0.00122 -0.00019 -0.00013 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00019 -0.00072 96 3S -0.00015 0.00094 0.00083 0.00000 0.00000 97 3PX 0.00158 -0.00028 -0.00024 0.00000 0.00000 98 3PY 0.00149 0.00002 -0.00033 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00039 -0.00012 100 4XX 0.00016 -0.00001 -0.00007 0.00000 0.00000 101 4YY -0.00005 -0.00001 -0.00013 0.00000 0.00000 102 4ZZ -0.00001 0.00000 0.00002 0.00000 0.00000 103 4XY -0.00023 0.00002 0.00032 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00035 0.00039 105 4YZ 0.00000 0.00000 0.00000 0.00042 0.00020 106 8 C 1S 0.00014 -0.00004 0.00148 0.00000 0.00000 107 2S 0.00005 0.00029 -0.00300 0.00000 0.00000 108 2PX 0.00095 0.00002 0.00578 0.00000 0.00000 109 2PY -0.00015 0.00054 -0.00515 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00989 0.00464 111 3S 0.00054 0.00119 -0.00619 0.00000 0.00000 112 3PX 0.00053 -0.00021 0.00343 0.00000 0.00000 113 3PY 0.00181 0.00062 -0.00332 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00723 0.00384 115 4XX -0.00035 -0.00016 0.00030 0.00000 0.00000 116 4YY 0.00017 0.00007 -0.00003 0.00000 0.00000 117 4ZZ 0.00004 0.00002 0.00011 0.00000 0.00000 118 4XY 0.00017 0.00007 0.00016 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00031 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00035 0.00012 121 9 H 1S -0.00027 -0.00010 0.00230 0.00000 0.00000 122 2S -0.00149 -0.00043 0.00301 0.00000 0.00000 123 10 H 1S 0.00070 0.00004 -0.00090 0.00000 0.00000 124 2S 0.00142 -0.00006 -0.00219 0.00000 0.00000 125 11 H 1S -0.00213 -0.00012 0.00118 0.00000 0.00000 126 2S -0.00204 -0.00041 0.00220 0.00000 0.00000 127 12 H 1S -0.00289 0.00078 0.00801 0.00000 0.00000 128 2S -0.00571 0.00130 0.00666 0.00000 0.00000 129 13 H 1S 0.00587 -0.00595 -0.01465 0.00000 0.00000 130 2S 0.00564 -0.00189 -0.01387 0.00000 0.00000 131 14 H 1S 0.00053 0.00010 0.00142 0.00000 0.00000 132 2S 0.00107 0.00032 0.00137 0.00000 0.00000 133 15 H 1S -0.00007 -0.00010 -0.00034 -0.00054 -0.00072 134 2S 0.00007 0.00001 -0.00045 0.00092 -0.00034 135 16 H 1S -0.00007 -0.00010 -0.00034 0.00054 0.00072 136 2S 0.00007 0.00001 -0.00045 -0.00092 0.00034 61 62 63 64 65 61 5 C 1S 2.05270 62 2S -0.06351 0.32967 63 2PX 0.00024 0.00589 0.42431 64 2PY 0.00058 -0.00156 -0.00076 0.42063 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.32646 66 3S -0.16942 0.26003 -0.00267 0.00353 0.00000 67 3PX 0.00202 -0.02320 0.12341 0.00821 0.00000 68 3PY 0.00121 -0.00708 0.00114 0.12806 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.21920 70 4XX -0.02055 0.00283 -0.01859 -0.00939 0.00000 71 4YY -0.01657 -0.00388 0.01044 0.00830 0.00000 72 4ZZ -0.01114 -0.01625 0.00064 -0.00024 0.00000 73 4XY -0.00097 0.00166 -0.01008 0.01390 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00734 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00226 76 6 C 1S 0.01688 -0.03402 -0.05256 0.05945 0.00000 77 2S -0.03400 0.05939 0.10506 -0.12500 0.00000 78 2PX 0.05234 -0.11252 -0.13064 0.16842 0.00000 79 2PY -0.05992 0.12111 0.16151 -0.17258 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.20658 81 3S 0.00503 0.02248 0.10933 -0.08402 0.00000 82 3PX 0.00923 -0.02110 -0.03128 0.07947 0.00000 83 3PY -0.00521 0.03026 0.04481 -0.03371 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.13466 85 4XX -0.00133 0.00092 -0.01183 -0.00330 0.00000 86 4YY -0.00233 0.00368 0.00855 0.00836 0.00000 87 4ZZ 0.00188 -0.00432 -0.00472 0.00421 0.00000 88 4XY 0.00572 -0.01128 -0.00586 0.00862 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00815 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00909 91 7 C 1S -0.00358 0.00954 0.01378 -0.00536 0.00000 92 2S 0.00955 -0.02255 -0.03600 0.01634 0.00000 93 2PX -0.01424 0.03878 0.04544 -0.02590 0.00000 94 2PY 0.00402 -0.00827 -0.00368 0.00517 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01391 96 3S -0.00527 -0.00924 -0.05217 -0.02051 0.00000 97 3PX -0.00189 0.01311 0.03142 0.00760 0.00000 98 3PY -0.00864 0.01073 0.03235 -0.01464 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02160 100 4XX -0.00128 0.00278 0.00657 -0.00538 0.00000 101 4YY 0.00038 -0.00040 -0.00113 0.00156 0.00000 102 4ZZ 0.00013 0.00005 -0.00046 0.00028 0.00000 103 4XY 0.00192 -0.00423 -0.00636 0.00576 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00991 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00516 106 8 C 1S -0.00303 0.00518 0.00766 -0.00084 0.00000 107 2S 0.00510 -0.01073 -0.01573 0.00030 0.00000 108 2PX -0.00753 0.01676 0.02249 0.00837 0.00000 109 2PY -0.00395 0.00797 0.01388 -0.02478 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.12800 111 3S 0.02303 -0.03386 -0.06210 0.01575 0.00000 112 3PX -0.01300 0.01906 0.01882 0.00576 0.00000 113 3PY -0.00575 0.00870 0.00954 -0.01038 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10903 115 4XX 0.00010 -0.00057 0.00002 -0.00038 0.00000 116 4YY -0.00012 0.00044 -0.00010 0.00044 0.00000 117 4ZZ -0.00035 0.00041 0.00019 -0.00035 0.00000 118 4XY 0.00024 -0.00066 -0.00093 0.00240 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00098 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00049 121 9 H 1S -0.00142 0.00306 0.00462 0.00384 0.00000 122 2S 0.00149 -0.00217 0.00138 -0.00104 0.00000 123 10 H 1S -0.00870 0.02041 0.02545 -0.02383 0.00000 124 2S -0.01466 0.03163 0.05585 -0.04374 0.00000 125 11 H 1S 0.01287 -0.02738 -0.01348 0.04588 0.00000 126 2S 0.01664 -0.03002 -0.02134 0.09360 0.00000 127 12 H 1S -0.06034 0.11464 -0.26372 -0.05158 0.00000 128 2S -0.01441 0.02750 -0.23729 -0.04232 0.00000 129 13 H 1S 0.01232 -0.02566 0.00621 -0.04585 0.00000 130 2S 0.01452 -0.02540 0.01992 -0.09000 0.00000 131 14 H 1S -0.00125 0.00324 0.00241 0.00465 0.00000 132 2S -0.00240 0.00588 0.00489 0.01246 0.00000 133 15 H 1S -0.00006 -0.00028 -0.00044 0.00011 0.00621 134 2S -0.00063 0.00076 0.00013 0.00184 -0.00739 135 16 H 1S -0.00006 -0.00028 -0.00044 0.00011 -0.00621 136 2S -0.00063 0.00076 0.00013 0.00184 0.00739 66 67 68 69 70 66 3S 0.23341 67 3PX -0.01578 0.04060 68 3PY -0.00238 0.00365 0.04502 69 3PZ 0.00000 0.00000 0.00000 0.14828 70 4XX 0.00527 -0.00479 -0.00218 0.00000 0.00182 71 4YY -0.00479 0.00279 0.00204 0.00000 -0.00096 72 4ZZ -0.01173 0.00129 0.00016 0.00000 -0.00011 73 4XY 0.00281 -0.00246 0.00350 0.00000 0.00025 74 4XZ 0.00000 0.00000 0.00000 0.00469 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00154 0.00000 76 6 C 1S 0.00495 -0.00506 0.01082 0.00000 -0.00109 77 2S 0.02408 0.02942 -0.02590 0.00000 0.00122 78 2PX -0.06010 -0.00694 0.07349 0.00000 0.01138 79 2PY 0.12500 0.04464 -0.04235 0.00000 0.00552 80 2PZ 0.00000 0.00000 0.00000 0.13366 0.00000 81 3S -0.01080 0.02831 -0.01279 0.00000 -0.00240 82 3PX -0.00355 0.00074 0.02929 0.00000 0.00276 83 3PY 0.02904 0.01042 -0.00669 0.00000 0.00044 84 3PZ 0.00000 0.00000 0.00000 0.08788 0.00000 85 4XX 0.00251 -0.00301 -0.00068 0.00000 0.00096 86 4YY 0.00028 0.00130 0.00192 0.00000 -0.00103 87 4ZZ -0.00232 -0.00124 0.00076 0.00000 -0.00003 88 4XY -0.01099 -0.00100 0.00379 0.00000 -0.00005 89 4XZ 0.00000 0.00000 0.00000 -0.00596 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00595 0.00000 91 7 C 1S -0.00584 -0.00369 -0.00838 0.00000 -0.00226 92 2S -0.00861 -0.00396 0.01672 0.00000 0.00511 93 2PX 0.02894 -0.00821 -0.03719 0.00000 -0.01188 94 2PY -0.04598 -0.01683 0.02295 0.00000 -0.00069 95 2PZ 0.00000 0.00000 0.00000 -0.02253 0.00000 96 3S 0.00644 -0.01023 0.00222 0.00000 0.00641 97 3PX 0.01028 0.00272 -0.00470 0.00000 -0.00462 98 3PY -0.00276 0.00340 0.00111 0.00000 -0.00115 99 3PZ 0.00000 0.00000 0.00000 -0.02270 0.00000 100 4XX 0.00335 0.00249 -0.00140 0.00000 0.00014 101 4YY -0.00172 -0.00120 -0.00059 0.00000 -0.00045 102 4ZZ -0.00016 -0.00032 -0.00030 0.00000 -0.00017 103 4XY -0.00534 -0.00188 0.00318 0.00000 0.00017 104 4XZ 0.00000 0.00000 0.00000 -0.00665 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00402 0.00000 106 8 C 1S 0.02244 0.01107 0.00086 0.00000 0.00031 107 2S -0.02930 -0.01443 0.00036 0.00000 -0.00103 108 2PX 0.04532 0.00992 0.00349 0.00000 0.00022 109 2PY 0.01742 0.01365 -0.02516 0.00000 0.00053 110 2PZ 0.00000 0.00000 0.00000 -0.10252 0.00000 111 3S -0.05641 -0.02668 0.00893 0.00000 -0.00068 112 3PX 0.02609 0.00402 -0.00039 0.00000 -0.00083 113 3PY 0.01010 0.00513 -0.00562 0.00000 0.00053 114 3PZ 0.00000 0.00000 0.00000 -0.08415 0.00000 115 4XX 0.00101 0.00097 -0.00015 0.00000 0.00042 116 4YY 0.00044 -0.00039 0.00013 0.00000 -0.00014 117 4ZZ 0.00099 0.00027 -0.00011 0.00000 -0.00002 118 4XY -0.00046 -0.00023 0.00251 0.00000 0.00025 119 4XZ 0.00000 0.00000 0.00000 -0.00017 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00025 0.00000 121 9 H 1S 0.01670 0.00320 0.00167 0.00000 0.00114 122 2S 0.01767 0.00739 0.00204 0.00000 0.00294 123 10 H 1S 0.03715 0.00763 -0.02582 0.00000 -0.00295 124 2S 0.04011 0.01414 -0.03298 0.00000 -0.00421 125 11 H 1S -0.05661 -0.00990 0.00973 0.00000 -0.00640 126 2S -0.05179 -0.01228 0.02354 0.00000 -0.00707 127 12 H 1S 0.10173 -0.08375 -0.01756 0.00000 0.01568 128 2S 0.03332 -0.06664 -0.01143 0.00000 0.01462 129 13 H 1S -0.06028 -0.00603 -0.01616 0.00000 -0.00388 130 2S -0.05173 -0.00236 -0.02683 0.00000 -0.00299 131 14 H 1S 0.01013 0.00117 0.00484 0.00000 -0.00032 132 2S 0.01185 0.00130 0.00706 0.00000 -0.00059 133 15 H 1S -0.00179 -0.00074 0.00043 0.00606 -0.00005 134 2S 0.00033 -0.00069 0.00231 -0.00416 -0.00009 135 16 H 1S -0.00179 -0.00074 0.00043 -0.00606 -0.00005 136 2S 0.00033 -0.00069 0.00231 0.00416 -0.00009 71 72 73 74 75 71 4YY 0.00122 72 4ZZ 0.00031 0.00094 73 4XY -0.00012 -0.00011 0.00113 74 4XZ 0.00000 0.00000 0.00000 0.00025 75 4YZ 0.00000 0.00000 0.00000 -0.00010 0.00081 76 6 C 1S -0.00258 0.00188 0.00561 0.00000 0.00000 77 2S 0.00335 -0.00430 -0.01103 0.00000 0.00000 78 2PX -0.00617 0.00337 0.00513 0.00000 0.00000 79 2PY -0.00961 -0.00517 -0.00907 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00810 -0.01085 81 3S 0.00508 -0.00213 -0.01033 0.00000 0.00000 82 3PX -0.00161 0.00052 0.00281 0.00000 0.00000 83 3PY -0.00236 -0.00119 -0.00218 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00528 -0.00822 85 4XX -0.00070 -0.00008 0.00014 0.00000 0.00000 86 4YY 0.00091 -0.00014 0.00017 0.00000 0.00000 87 4ZZ -0.00018 0.00029 0.00043 0.00000 0.00000 88 4XY 0.00034 0.00043 0.00022 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00042 90 4YZ 0.00000 0.00000 0.00000 0.00025 0.00003 91 7 C 1S 0.00134 0.00013 0.00042 0.00000 0.00000 92 2S -0.00270 0.00006 -0.00066 0.00000 0.00000 93 2PX 0.00516 0.00056 0.00332 0.00000 0.00000 94 2PY 0.00088 0.00001 0.00018 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00489 -0.01066 96 3S -0.00462 -0.00004 -0.00110 0.00000 0.00000 97 3PX 0.00231 0.00011 0.00053 0.00000 0.00000 98 3PY 0.00041 -0.00035 -0.00125 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00298 -0.00788 100 4XX -0.00006 -0.00016 -0.00045 0.00000 0.00000 101 4YY 0.00027 0.00007 0.00022 0.00000 0.00000 102 4ZZ 0.00008 0.00004 0.00010 0.00000 0.00000 103 4XY 0.00019 0.00011 0.00019 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00030 0.00038 105 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00019 106 8 C 1S -0.00030 -0.00037 0.00018 0.00000 0.00000 107 2S 0.00082 0.00043 -0.00048 0.00000 0.00000 108 2PX -0.00028 -0.00009 0.00066 0.00000 0.00000 109 2PY -0.00092 -0.00022 -0.00309 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00071 0.00153 111 3S 0.00169 0.00112 -0.00141 0.00000 0.00000 112 3PX 0.00017 -0.00033 0.00075 0.00000 0.00000 113 3PY -0.00088 -0.00031 -0.00278 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00015 0.00180 115 4XX -0.00019 -0.00004 0.00020 0.00000 0.00000 116 4YY 0.00002 0.00002 -0.00010 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 118 4XY -0.00012 -0.00001 -0.00008 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00010 -0.00018 120 4YZ 0.00000 0.00000 0.00000 -0.00017 0.00068 121 9 H 1S -0.00060 -0.00001 0.00032 0.00000 0.00000 122 2S -0.00163 -0.00013 0.00093 0.00000 0.00000 123 10 H 1S 0.00042 -0.00010 0.00012 0.00000 0.00000 124 2S 0.00090 -0.00046 -0.00099 0.00000 0.00000 125 11 H 1S 0.00917 0.00078 0.00062 0.00000 0.00000 126 2S 0.00813 0.00125 0.00359 0.00000 0.00000 127 12 H 1S -0.00982 -0.00612 0.00582 0.00000 0.00000 128 2S -0.00896 -0.00224 0.00536 0.00000 0.00000 129 13 H 1S 0.00614 0.00090 -0.00707 0.00000 0.00000 130 2S 0.00338 0.00122 -0.00883 0.00000 0.00000 131 14 H 1S 0.00003 0.00008 -0.00043 0.00000 0.00000 132 2S 0.00011 0.00005 -0.00067 0.00000 0.00000 133 15 H 1S 0.00008 -0.00011 0.00010 -0.00007 0.00088 134 2S 0.00006 -0.00015 0.00009 -0.00032 0.00264 135 16 H 1S 0.00008 -0.00011 0.00010 0.00007 -0.00088 136 2S 0.00006 -0.00015 0.00009 0.00032 -0.00264 76 77 78 79 80 76 6 C 1S 2.05229 77 2S -0.06219 0.32632 78 2PX 0.00020 0.00186 0.41649 79 2PY 0.00093 0.00469 0.00123 0.41852 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.34272 81 3S -0.16602 0.25224 -0.01014 -0.01153 0.00000 82 3PX 0.00131 -0.00893 0.12957 -0.00389 0.00000 83 3PY 0.00368 -0.02616 -0.00684 0.11897 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.23665 85 4XX -0.01681 -0.00359 0.01128 0.00601 0.00000 86 4YY -0.02040 0.00256 -0.01404 -0.01360 0.00000 87 4ZZ -0.01129 -0.01595 0.00021 0.00060 0.00000 88 4XY -0.00156 0.00271 0.00954 -0.01520 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00287 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00707 91 7 C 1S 0.01724 -0.03477 -0.07863 -0.01714 0.00000 92 2S -0.03473 0.06066 0.16358 0.03051 0.00000 93 2PX 0.07828 -0.16035 -0.30365 -0.06392 0.00000 94 2PY 0.01594 -0.03651 -0.06989 0.00231 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.21866 96 3S 0.00348 0.02728 0.13012 0.06621 0.00000 97 3PX 0.00999 -0.03825 -0.07991 -0.01597 0.00000 98 3PY 0.00509 -0.00190 -0.04443 0.02905 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.14577 100 4XX -0.00617 0.01098 0.00372 0.00652 0.00000 101 4YY 0.00263 -0.00663 -0.01051 -0.00681 0.00000 102 4ZZ 0.00192 -0.00437 -0.00594 -0.00217 0.00000 103 4XY -0.00241 0.00434 0.00538 -0.01141 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01306 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00395 106 8 C 1S -0.00309 0.00838 0.01180 0.00839 0.00000 107 2S 0.00848 -0.01969 -0.03336 -0.01982 0.00000 108 2PX -0.00974 0.02411 0.03016 0.01254 0.00000 109 2PY -0.01161 0.03084 0.03374 0.02627 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03664 111 3S -0.00760 -0.00601 0.00262 -0.06863 0.00000 112 3PX 0.00746 -0.00278 -0.01933 0.00558 0.00000 113 3PY -0.00652 0.01801 0.03404 0.04135 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05201 115 4XX -0.00130 0.00314 0.00676 0.00192 0.00000 116 4YY 0.00054 -0.00104 -0.00062 0.00039 0.00000 117 4ZZ 0.00016 0.00002 -0.00053 -0.00012 0.00000 118 4XY -0.00167 0.00338 0.00855 0.00276 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00010 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01154 121 9 H 1S -0.00812 0.01859 0.03337 0.00853 0.00000 122 2S -0.01323 0.02738 0.06274 0.02087 0.00000 123 10 H 1S 0.01259 -0.02694 -0.04627 0.01161 0.00000 124 2S 0.01603 -0.02886 -0.09328 0.03060 0.00000 125 11 H 1S -0.06091 0.11503 -0.08421 -0.25290 0.00000 126 2S -0.01508 0.02824 -0.07698 -0.22979 0.00000 127 12 H 1S 0.01253 -0.02652 0.04468 -0.01865 0.00000 128 2S 0.01577 -0.02801 0.09454 -0.03199 0.00000 129 13 H 1S -0.00842 0.01876 -0.02153 0.02747 0.00000 130 2S -0.01326 0.02694 -0.04132 0.05490 0.00000 131 14 H 1S -0.00113 0.00271 0.00311 0.00211 0.00000 132 2S -0.00217 0.00493 0.00979 0.00289 0.00000 133 15 H 1S 0.00080 -0.00205 -0.00270 -0.00104 -0.00903 134 2S 0.00087 -0.00209 -0.00152 -0.00085 -0.03762 135 16 H 1S 0.00080 -0.00205 -0.00270 -0.00104 0.00903 136 2S 0.00087 -0.00209 -0.00152 -0.00085 0.03762 81 82 83 84 85 81 3S 0.22188 82 3PX -0.00937 0.04607 83 3PY -0.01991 -0.00399 0.03952 84 3PZ 0.00000 0.00000 0.00000 0.16565 85 4XX -0.00418 0.00281 0.00165 0.00000 0.00113 86 4YY 0.00468 -0.00350 -0.00341 0.00000 -0.00081 87 4ZZ -0.01123 0.00050 0.00139 0.00000 0.00029 88 4XY 0.00362 0.00220 -0.00393 0.00000 -0.00015 89 4XZ 0.00000 0.00000 0.00000 0.00190 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00449 0.00000 91 7 C 1S 0.00457 -0.01061 0.00149 0.00000 -0.00636 92 2S 0.02275 0.03479 0.01141 0.00000 0.01116 93 2PX -0.12959 -0.09021 0.00203 0.00000 -0.00381 94 2PY -0.00113 -0.03719 0.02708 0.00000 -0.00488 95 2PZ 0.00000 0.00000 0.00000 0.14428 0.00000 96 3S -0.00857 0.02396 0.01979 0.00000 0.01081 97 3PX -0.02667 -0.02231 0.00211 0.00000 -0.00115 98 3PY 0.00774 -0.01712 0.01443 0.00000 -0.00260 99 3PZ 0.00000 0.00000 0.00000 0.09765 0.00000 100 4XX 0.00850 0.00162 0.00015 0.00000 0.00006 101 4YY -0.00570 -0.00365 -0.00093 0.00000 -0.00018 102 4ZZ -0.00221 -0.00117 -0.00064 0.00000 -0.00045 103 4XY 0.00635 0.00186 -0.00312 0.00000 -0.00040 104 4XZ 0.00000 0.00000 0.00000 -0.00920 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00349 0.00000 106 8 C 1S -0.00715 0.00352 -0.00673 0.00000 0.00022 107 2S -0.00516 -0.01419 0.00383 0.00000 -0.00048 108 2PX 0.05338 0.03800 -0.00744 0.00000 -0.00111 109 2PY 0.01255 0.02282 -0.01665 0.00000 -0.00065 110 2PZ 0.00000 0.00000 0.00000 -0.04416 0.00000 111 3S 0.01962 -0.00386 -0.00811 0.00000 -0.00073 112 3PX 0.00479 0.00371 -0.00220 0.00000 -0.00111 113 3PY 0.01366 0.01330 0.00466 0.00000 0.00078 114 3PZ 0.00000 0.00000 0.00000 -0.04972 0.00000 115 4XX 0.00300 0.00352 -0.00076 0.00000 -0.00001 116 4YY -0.00204 -0.00110 0.00060 0.00000 0.00027 117 4ZZ -0.00007 -0.00006 -0.00021 0.00000 -0.00005 118 4XY 0.00466 0.00265 0.00137 0.00000 0.00017 119 4XZ 0.00000 0.00000 0.00000 0.00058 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00827 0.00000 121 9 H 1S 0.03741 0.02824 -0.00495 0.00000 -0.00058 122 2S 0.03642 0.03553 -0.00387 0.00000 0.00042 123 10 H 1S -0.04820 -0.01297 0.00038 0.00000 0.00491 124 2S -0.04325 -0.02553 0.00513 0.00000 0.00158 125 11 H 1S 0.10564 -0.02648 -0.07820 0.00000 -0.00788 126 2S 0.03663 -0.02150 -0.06224 0.00000 -0.00717 127 12 H 1S -0.05301 0.01047 -0.01013 0.00000 0.00897 128 2S -0.04870 0.02360 -0.01466 0.00000 0.00844 129 13 H 1S 0.04394 -0.02175 0.01693 0.00000 0.00038 130 2S 0.04415 -0.02920 0.02345 0.00000 0.00046 131 14 H 1S 0.00262 0.00076 -0.00121 0.00000 -0.00012 132 2S 0.00636 0.00426 -0.00112 0.00000 -0.00020 133 15 H 1S 0.00144 -0.00003 0.00148 -0.00883 0.00005 134 2S 0.00111 -0.00028 0.00223 -0.03262 0.00002 135 16 H 1S 0.00144 -0.00003 0.00148 0.00883 0.00005 136 2S 0.00111 -0.00028 0.00223 0.03262 0.00002 86 87 88 89 90 86 4YY 0.00163 87 4ZZ -0.00009 0.00092 88 4XY 0.00035 -0.00016 0.00130 89 4XZ 0.00000 0.00000 0.00000 0.00063 90 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00028 91 7 C 1S 0.00284 0.00191 -0.00216 0.00000 0.00000 92 2S -0.00679 -0.00438 0.00471 0.00000 0.00000 93 2PX 0.00977 0.00632 -0.00806 0.00000 0.00000 94 2PY 0.00689 0.00058 0.01093 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.01214 0.00234 96 3S -0.00840 -0.00237 0.00189 0.00000 0.00000 97 3PX 0.00323 0.00144 -0.00219 0.00000 0.00000 98 3PY 0.00246 -0.00011 0.00182 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00843 0.00115 100 4XX -0.00029 -0.00043 -0.00037 0.00000 0.00000 101 4YY 0.00055 0.00023 0.00007 0.00000 0.00000 102 4ZZ 0.00025 0.00029 -0.00015 0.00000 0.00000 103 4XY 0.00045 -0.00020 0.00107 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00006 -0.00029 105 4YZ 0.00000 0.00000 0.00000 0.00033 -0.00006 106 8 C 1S -0.00098 0.00013 -0.00194 0.00000 0.00000 107 2S 0.00256 0.00007 0.00403 0.00000 0.00000 108 2PX -0.00208 0.00020 -0.00422 0.00000 0.00000 109 2PY -0.00480 0.00026 -0.00878 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.01085 -0.00080 111 3S 0.00186 -0.00010 0.00555 0.00000 0.00000 112 3PX 0.00086 0.00034 -0.00153 0.00000 0.00000 113 3PY -0.00330 -0.00019 -0.00321 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00767 -0.00115 115 4XX -0.00030 -0.00007 -0.00010 0.00000 0.00000 116 4YY -0.00003 -0.00001 -0.00001 0.00000 0.00000 117 4ZZ -0.00003 0.00004 -0.00017 0.00000 0.00000 118 4XY -0.00020 -0.00017 0.00047 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00012 -0.00009 120 4YZ 0.00000 0.00000 0.00000 -0.00039 -0.00007 121 9 H 1S -0.00166 -0.00014 -0.00145 0.00000 0.00000 122 2S -0.00326 -0.00045 -0.00167 0.00000 0.00000 123 10 H 1S -0.00212 0.00074 -0.00807 0.00000 0.00000 124 2S -0.00049 0.00122 -0.00938 0.00000 0.00000 125 11 H 1S 0.01366 -0.00610 0.00929 0.00000 0.00000 126 2S 0.01280 -0.00227 0.00858 0.00000 0.00000 127 12 H 1S -0.00627 0.00078 -0.00156 0.00000 0.00000 128 2S -0.00751 0.00125 0.00160 0.00000 0.00000 129 13 H 1S -0.00259 -0.00021 -0.00019 0.00000 0.00000 130 2S -0.00316 -0.00053 -0.00170 0.00000 0.00000 131 14 H 1S -0.00003 0.00002 -0.00018 0.00000 0.00000 132 2S -0.00010 -0.00002 -0.00034 0.00000 0.00000 133 15 H 1S 0.00015 -0.00002 0.00019 -0.00024 0.00022 134 2S 0.00014 -0.00002 0.00003 0.00024 0.00008 135 16 H 1S 0.00015 -0.00002 0.00019 0.00024 -0.00022 136 2S 0.00014 -0.00002 0.00003 -0.00024 -0.00008 91 92 93 94 95 91 7 C 1S 2.05266 92 2S -0.06353 0.32983 93 2PX 0.00084 -0.00618 0.42489 94 2PY 0.00121 0.00161 -0.00175 0.41816 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.32777 96 3S -0.16893 0.25934 -0.00190 0.00082 0.00000 97 3PX -0.00108 0.01427 0.12348 -0.00490 0.00000 98 3PY 0.00196 -0.01901 0.00193 0.12840 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.22046 100 4XX -0.01834 -0.00089 -0.00867 -0.01134 0.00000 101 4YY -0.01875 -0.00020 0.01483 0.00588 0.00000 102 4ZZ -0.01113 -0.01626 -0.00057 0.00027 0.00000 103 4XY 0.00248 -0.00425 -0.01166 0.01610 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00510 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00531 106 8 C 1S 0.01707 -0.03468 -0.02454 -0.07655 0.00000 107 2S -0.03476 0.06139 0.05624 0.15884 0.00000 108 2PX 0.02664 -0.05223 -0.01957 -0.10184 0.00000 109 2PY 0.07422 -0.15273 -0.10196 -0.28011 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.20914 111 3S 0.01013 0.01472 -0.00708 0.10975 0.00000 112 3PX -0.00194 -0.01230 0.02873 -0.00142 0.00000 113 3PY 0.01221 -0.03513 -0.05996 -0.08713 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.13546 115 4XX 0.00182 -0.00470 -0.00954 -0.00535 0.00000 116 4YY -0.00549 0.00919 0.00650 -0.00060 0.00000 117 4ZZ 0.00182 -0.00424 -0.00103 -0.00587 0.00000 118 4XY -0.00339 0.00700 -0.00805 0.01030 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00373 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01138 121 9 H 1S 0.01206 -0.02604 -0.03279 -0.03160 0.00000 122 2S 0.01546 -0.02850 -0.06951 -0.06407 0.00000 123 10 H 1S -0.06027 0.11479 0.18045 -0.19880 0.00000 124 2S -0.01442 0.02792 0.16446 -0.17652 0.00000 125 11 H 1S 0.01306 -0.02761 0.03793 0.02796 0.00000 126 2S 0.01705 -0.03059 0.07361 0.06117 0.00000 127 12 H 1S -0.00858 0.02016 -0.03461 -0.00414 0.00000 128 2S -0.01443 0.03111 -0.07160 -0.00254 0.00000 129 13 H 1S -0.00156 0.00395 -0.00164 0.00633 0.00000 130 2S 0.00191 -0.00242 0.00108 -0.00017 0.00000 131 14 H 1S 0.00045 -0.00085 -0.00222 -0.00146 0.00000 132 2S 0.00214 -0.00367 -0.00938 -0.00972 0.00000 133 15 H 1S -0.00101 0.00211 0.00255 0.00369 -0.00368 134 2S 0.00002 -0.00018 0.00063 -0.00058 -0.00087 135 16 H 1S -0.00101 0.00211 0.00255 0.00369 0.00368 136 2S 0.00002 -0.00018 0.00063 -0.00058 0.00087 96 97 98 99 100 96 3S 0.23632 97 3PX 0.00954 0.04032 98 3PY -0.00719 -0.00028 0.04817 99 3PZ 0.00000 0.00000 0.00000 0.14972 100 4XX -0.00008 -0.00197 -0.00249 0.00000 0.00103 101 4YY 0.00044 0.00372 0.00130 0.00000 -0.00050 102 4ZZ -0.01166 -0.00095 0.00090 0.00000 0.00012 103 4XY -0.00553 -0.00340 0.00438 0.00000 -0.00016 104 4XZ 0.00000 0.00000 0.00000 -0.00342 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00321 0.00000 106 8 C 1S 0.00276 -0.00890 -0.01044 0.00000 0.00199 107 2S 0.02727 0.01184 0.03985 0.00000 -0.00545 108 2PX -0.06503 0.00980 -0.02212 0.00000 0.00999 109 2PY -0.12389 -0.04182 -0.07872 0.00000 0.00807 110 2PZ 0.00000 0.00000 0.00000 0.13229 0.00000 111 3S -0.03253 -0.00687 0.01017 0.00000 -0.00457 112 3PX -0.00427 0.01196 0.01090 0.00000 0.00208 113 3PY -0.02279 -0.01854 -0.02202 0.00000 0.00326 114 3PZ 0.00000 0.00000 0.00000 0.08554 0.00000 115 4XX -0.00609 -0.00289 -0.00177 0.00000 0.00061 116 4YY 0.00939 0.00240 -0.00015 0.00000 -0.00024 117 4ZZ -0.00243 -0.00014 -0.00145 0.00000 0.00017 118 4XY 0.00465 -0.00120 0.00279 0.00000 0.00012 119 4XZ 0.00000 0.00000 0.00000 -0.00202 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00812 0.00000 121 9 H 1S -0.04706 -0.00350 -0.00856 0.00000 0.00559 122 2S -0.04646 -0.01426 -0.02083 0.00000 0.00665 123 10 H 1S 0.09713 0.05927 -0.06500 0.00000 0.00175 124 2S 0.02817 0.04940 -0.05083 0.00000 0.00179 125 11 H 1S -0.05834 0.01235 0.00004 0.00000 -0.00131 126 2S -0.05486 0.02209 0.00885 0.00000 -0.00457 127 12 H 1S 0.03888 -0.02316 -0.01546 0.00000 -0.00180 128 2S 0.04258 -0.03321 -0.01695 0.00000 -0.00145 129 13 H 1S 0.01073 0.00348 0.00147 0.00000 0.00023 130 2S 0.00358 0.00145 -0.00050 0.00000 0.00036 131 14 H 1S 0.00488 -0.00361 0.00405 0.00000 0.00044 132 2S 0.00155 -0.00481 0.00181 0.00000 0.00089 133 15 H 1S -0.00131 0.00711 -0.00165 -0.00481 -0.00043 134 2S -0.00961 0.00389 -0.00642 -0.00439 -0.00036 135 16 H 1S -0.00131 0.00711 -0.00165 0.00481 -0.00043 136 2S -0.00961 0.00389 -0.00642 0.00439 -0.00036 101 102 103 104 105 101 4YY 0.00109 102 4ZZ 0.00008 0.00094 103 4XY -0.00019 0.00026 0.00174 104 4XZ 0.00000 0.00000 0.00000 0.00056 105 4YZ 0.00000 0.00000 0.00000 0.00030 0.00049 106 8 C 1S -0.00551 0.00191 -0.00369 0.00000 0.00000 107 2S 0.00976 -0.00437 0.00700 0.00000 0.00000 108 2PX -0.00866 0.00267 0.00789 0.00000 0.00000 109 2PY -0.00285 0.00610 -0.00846 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00577 0.01290 111 3S 0.00724 -0.00176 0.00815 0.00000 0.00000 112 3PX -0.00102 0.00055 0.00286 0.00000 0.00000 113 3PY -0.00168 0.00136 -0.00289 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00515 0.00956 115 4XX -0.00051 0.00019 0.00057 0.00000 0.00000 116 4YY 0.00030 -0.00040 -0.00061 0.00000 0.00000 117 4ZZ -0.00038 0.00029 -0.00028 0.00000 0.00000 118 4XY -0.00045 -0.00026 0.00086 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00008 -0.00030 120 4YZ 0.00000 0.00000 0.00000 0.00039 0.00010 121 9 H 1S -0.00307 0.00071 0.00759 0.00000 0.00000 122 2S -0.00591 0.00121 0.00553 0.00000 0.00000 123 10 H 1S 0.00404 -0.00611 -0.01583 0.00000 0.00000 124 2S 0.00378 -0.00222 -0.01458 0.00000 0.00000 125 11 H 1S 0.00412 0.00081 0.00853 0.00000 0.00000 126 2S 0.00574 0.00130 0.00738 0.00000 0.00000 127 12 H 1S -0.00070 -0.00008 0.00184 0.00000 0.00000 128 2S -0.00181 -0.00044 0.00321 0.00000 0.00000 129 13 H 1S 0.00013 0.00007 -0.00096 0.00000 0.00000 130 2S 0.00082 0.00003 -0.00302 0.00000 0.00000 131 14 H 1S -0.00030 0.00010 0.00062 0.00000 0.00000 132 2S -0.00063 0.00025 0.00077 0.00000 0.00000 133 15 H 1S 0.00015 -0.00010 -0.00041 0.00049 0.00040 134 2S 0.00024 -0.00001 -0.00055 0.00204 0.00229 135 16 H 1S 0.00015 -0.00010 -0.00041 -0.00049 -0.00040 136 2S 0.00024 -0.00001 -0.00055 -0.00204 -0.00229 106 107 108 109 110 106 8 C 1S 2.05217 107 2S -0.06096 0.32266 108 2PX -0.00135 -0.00258 0.41653 109 2PY 0.00128 -0.00876 0.00609 0.41402 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.35579 111 3S -0.17418 0.26454 -0.00902 0.05620 0.00000 112 3PX -0.00153 0.02394 0.12920 -0.02482 0.00000 113 3PY -0.00601 0.01073 -0.00025 0.14666 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.25785 115 4XX -0.02056 0.00274 0.01815 0.00757 0.00000 116 4YY -0.01722 -0.00274 -0.01048 -0.00477 0.00000 117 4ZZ -0.01126 -0.01601 -0.00035 -0.00082 0.00000 118 4XY -0.00099 0.00175 0.01053 -0.01412 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00797 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00047 121 9 H 1S -0.06043 0.11384 0.26270 0.04887 0.00000 122 2S -0.01358 0.02519 0.23243 0.04479 0.00000 123 10 H 1S 0.01332 -0.02855 -0.00428 0.04542 0.00000 124 2S 0.01764 -0.03262 -0.01299 0.08794 0.00000 125 11 H 1S -0.00838 0.01928 -0.01343 -0.03198 0.00000 126 2S -0.01374 0.02915 -0.03068 -0.06078 0.00000 127 12 H 1S -0.00033 0.00044 -0.00350 -0.00257 0.00000 128 2S 0.00210 -0.00371 -0.00191 -0.00446 0.00000 129 13 H 1S -0.00685 0.01494 -0.02197 0.02002 0.00000 130 2S -0.01333 0.02640 -0.05258 0.04981 0.00000 131 14 H 1S -0.00214 0.00568 0.01512 0.00324 0.00000 132 2S -0.00453 0.01022 0.02591 0.01700 0.00000 133 15 H 1S 0.00239 -0.00647 -0.01404 -0.00489 0.00905 134 2S -0.00038 -0.00002 -0.01378 0.00433 0.05171 135 16 H 1S 0.00239 -0.00647 -0.01404 -0.00489 -0.00905 136 2S -0.00038 -0.00002 -0.01378 0.00433 -0.05171 111 112 113 114 115 111 3S 0.30545 112 3PX -0.02168 0.06773 113 3PY 0.03376 -0.01064 0.06390 114 3PZ 0.00000 0.00000 0.00000 0.19046 115 4XX 0.00440 0.00454 0.00199 0.00000 0.00163 116 4YY -0.00431 -0.00182 -0.00093 0.00000 -0.00074 117 4ZZ -0.01188 -0.00127 -0.00102 0.00000 -0.00010 118 4XY 0.00168 0.00277 -0.00354 0.00000 0.00034 119 4XZ 0.00000 0.00000 0.00000 -0.00548 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00017 0.00000 121 9 H 1S 0.10319 0.08221 0.02073 0.00000 0.01498 122 2S 0.03714 0.05620 0.01517 0.00000 0.01394 123 10 H 1S -0.05149 0.00029 0.00910 0.00000 -0.00411 124 2S -0.04608 -0.00287 0.02210 0.00000 -0.00320 125 11 H 1S 0.04253 -0.00091 -0.03160 0.00000 -0.00186 126 2S 0.04224 -0.00197 -0.04048 0.00000 -0.00326 127 12 H 1S 0.01505 -0.00476 -0.00181 0.00000 0.00113 128 2S 0.01282 -0.00889 -0.00399 0.00000 0.00259 129 13 H 1S 0.04781 -0.01767 0.02542 0.00000 -0.00322 130 2S 0.06968 -0.03530 0.03738 0.00000 -0.00418 131 14 H 1S -0.00977 0.02795 -0.00391 0.00000 -0.00006 132 2S -0.00557 0.03109 0.00194 0.00000 0.00032 133 15 H 1S 0.01391 -0.02809 0.00825 0.01535 -0.00074 134 2S 0.02552 -0.02771 0.00622 0.04954 -0.00028 135 16 H 1S 0.01391 -0.02809 0.00825 -0.01535 -0.00074 136 2S 0.02552 -0.02771 0.00622 -0.04954 -0.00028 116 117 118 119 120 116 4YY 0.00100 117 4ZZ 0.00027 0.00093 118 4XY -0.00023 -0.00008 0.00120 119 4XZ 0.00000 0.00000 0.00000 0.00027 120 4YZ 0.00000 0.00000 0.00000 -0.00011 0.00067 121 9 H 1S -0.00880 -0.00601 0.00638 0.00000 0.00000 122 2S -0.00849 -0.00199 0.00602 0.00000 0.00000 123 10 H 1S 0.00696 0.00074 -0.00675 0.00000 0.00000 124 2S 0.00443 0.00123 -0.00855 0.00000 0.00000 125 11 H 1S -0.00043 -0.00014 -0.00133 0.00000 0.00000 126 2S 0.00026 -0.00041 -0.00118 0.00000 0.00000 127 12 H 1S -0.00036 0.00007 0.00060 0.00000 0.00000 128 2S -0.00114 0.00000 0.00146 0.00000 0.00000 129 13 H 1S 0.00123 -0.00020 0.00028 0.00000 0.00000 130 2S 0.00137 -0.00066 -0.00109 0.00000 0.00000 131 14 H 1S 0.00035 -0.00007 -0.00063 0.00000 0.00000 132 2S 0.00034 -0.00034 -0.00044 0.00000 0.00000 133 15 H 1S 0.00032 0.00011 0.00038 0.00058 0.00024 134 2S -0.00019 -0.00007 0.00016 -0.00044 0.00104 135 16 H 1S 0.00032 0.00011 0.00038 -0.00058 -0.00024 136 2S -0.00019 -0.00007 0.00016 0.00044 -0.00104 121 122 123 124 125 121 9 H 1S 0.21740 122 2S 0.17024 0.15812 123 10 H 1S -0.02292 -0.02213 0.21763 124 2S -0.02404 -0.02324 0.17216 0.15562 125 11 H 1S -0.00944 -0.02097 -0.02184 -0.02298 0.21716 126 2S -0.02089 -0.03408 -0.02223 -0.02329 0.17327 127 12 H 1S 0.00242 0.00793 -0.01102 -0.02454 -0.02157 128 2S 0.00602 0.01769 -0.02482 -0.04027 -0.02246 129 13 H 1S -0.01222 -0.02262 0.00190 0.00391 -0.00969 130 2S -0.02352 -0.03217 0.00925 0.01794 -0.02035 131 14 H 1S 0.00545 -0.01153 -0.00217 -0.00196 -0.00106 132 2S 0.01527 -0.00450 -0.00268 -0.00207 -0.00215 133 15 H 1S -0.00764 0.00730 0.00114 -0.00035 0.00103 134 2S -0.00413 0.00791 0.00188 0.00170 0.00048 135 16 H 1S -0.00764 0.00730 0.00114 -0.00035 0.00103 136 2S -0.00413 0.00791 0.00188 0.00170 0.00048 126 127 128 129 130 126 2S 0.15819 127 12 H 1S -0.02250 0.21761 128 2S -0.02357 0.17196 0.15575 129 13 H 1S -0.02015 -0.02260 -0.02483 0.21574 130 2S -0.03189 -0.02464 -0.02803 0.16771 0.15773 131 14 H 1S -0.00269 -0.00196 -0.00423 -0.00178 -0.00994 132 2S -0.00437 -0.00387 -0.00694 -0.00079 -0.00801 133 15 H 1S 0.00280 0.00010 -0.00006 -0.00073 0.00680 134 2S 0.00221 -0.00010 -0.00064 -0.00218 0.00886 135 16 H 1S 0.00280 0.00010 -0.00006 -0.00073 0.00680 136 2S 0.00221 -0.00010 -0.00064 -0.00218 0.00886 131 132 133 134 135 131 14 H 1S 0.21585 132 2S 0.15391 0.12127 133 15 H 1S -0.02587 -0.04338 0.21646 134 2S -0.04702 -0.04563 0.16893 0.16345 135 16 H 1S -0.02587 -0.04338 -0.03042 -0.06138 0.21646 136 2S -0.04702 -0.04563 -0.06138 -0.07927 0.16893 136 136 2S 0.16345 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04975 2 2S -0.01254 0.31458 3 2PX 0.00000 0.00000 0.32050 4 2PY 0.00000 0.00000 0.00000 0.42900 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.43269 6 3S -0.02993 0.21850 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06357 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10699 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10142 10 4XX -0.00124 -0.00347 0.00000 0.00000 0.00000 11 4YY -0.00148 0.00052 0.00000 0.00000 0.00000 12 4ZZ -0.00147 -0.00015 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 -0.00004 -0.00065 -0.00007 0.00000 17 2S -0.00002 0.00068 0.01334 0.00125 0.00000 18 2PX -0.00031 0.01650 0.05965 0.00545 0.00000 19 2PY -0.00001 0.00049 0.00305 -0.00034 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00048 21 3S 0.00055 -0.00995 0.01274 0.00279 0.00000 22 3PX -0.00371 0.03429 0.05434 0.00628 0.00000 23 3PY 0.00007 -0.00060 -0.00144 -0.00339 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00383 25 4XX -0.00029 0.00413 0.00417 0.00093 0.00000 26 4YY 0.00000 -0.00018 -0.00010 0.00007 0.00000 27 4ZZ 0.00000 -0.00019 -0.00035 -0.00001 0.00000 28 4XY -0.00001 0.00003 -0.00049 0.00114 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00150 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00008 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00005 -0.00016 -0.00022 0.00000 33 2PX 0.00000 -0.00022 -0.00036 -0.00032 0.00000 34 2PY 0.00000 -0.00013 -0.00061 -0.00035 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 36 3S 0.00004 -0.00067 0.00038 -0.00327 0.00000 37 3PX 0.00023 -0.00167 0.00078 -0.00224 0.00000 38 3PY 0.00004 -0.00017 -0.00645 0.00029 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00109 40 4XX 0.00000 0.00002 0.00007 0.00004 0.00000 41 4YY 0.00000 -0.00003 -0.00012 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00003 0.00011 0.00006 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00003 0.00016 0.00004 0.00000 52 3PX 0.00000 0.00003 0.00007 0.00007 0.00000 53 3PY 0.00000 0.00003 0.00015 -0.00002 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 98 3PY 0.00000 0.00001 0.00001 0.00001 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 0.00000 -0.00002 0.00000 108 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 109 2PY 0.00000 -0.00003 -0.00001 -0.00006 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00001 -0.00051 -0.00046 -0.00034 0.00000 112 3PX 0.00001 -0.00006 -0.00033 -0.00088 0.00000 113 3PY -0.00003 0.00039 -0.00027 0.00085 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 -0.00001 0.00000 -0.00003 0.00000 122 2S 0.00000 0.00000 0.00001 0.00096 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 131 14 H 1S -0.00185 0.03116 -0.00008 0.10106 0.00000 132 2S -0.00115 0.01652 -0.00013 0.05771 0.00000 133 15 H 1S -0.00176 0.02921 0.01953 0.01250 0.06683 134 2S -0.00068 0.01114 0.01077 0.00754 0.04206 135 16 H 1S -0.00176 0.02921 0.01953 0.01250 0.06683 136 2S -0.00068 0.01114 0.01077 0.00754 0.04206 6 7 8 9 10 6 3S 0.24937 7 3PX 0.00000 0.04290 8 3PY 0.00000 0.00000 0.08435 9 3PZ 0.00000 0.00000 0.00000 0.08068 10 4XX -0.00480 0.00000 0.00000 0.00000 0.00295 11 4YY 0.00192 0.00000 0.00000 0.00000 -0.00045 12 4ZZ 0.00189 0.00000 0.00000 0.00000 -0.00027 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00094 -0.00012 0.00002 0.00000 -0.00016 17 2S -0.01470 0.00118 -0.00014 0.00000 0.00396 18 2PX 0.01435 0.01229 0.00266 0.00000 0.00510 19 2PY -0.00044 0.00145 -0.00021 0.00000 0.00132 20 2PZ 0.00000 0.00000 0.00000 0.00736 0.00000 21 3S -0.05499 -0.00846 -0.00042 0.00000 0.00725 22 3PX 0.02952 0.01019 0.00370 0.00000 0.00435 23 3PY -0.00235 0.00007 -0.00328 0.00000 0.00119 24 3PZ 0.00000 0.00000 0.00000 0.01575 0.00000 25 4XX 0.00419 0.00138 0.00047 0.00000 0.00037 26 4YY -0.00014 0.00002 -0.00026 0.00000 -0.00015 27 4ZZ -0.00019 -0.00006 0.00002 0.00000 -0.00004 28 4XY -0.00004 -0.00003 0.00074 0.00000 -0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00087 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 0.00001 0.00014 0.00000 0.00000 32 2S 0.00000 -0.00019 -0.00182 0.00000 -0.00003 33 2PX -0.00185 -0.00144 -0.00008 0.00000 -0.00002 34 2PY -0.00076 -0.00267 -0.00107 0.00000 -0.00009 35 2PZ 0.00000 0.00000 0.00000 -0.00156 0.00000 36 3S 0.00081 0.00221 -0.00707 0.00000 -0.00032 37 3PX -0.00247 0.00062 -0.00255 0.00000 -0.00009 38 3PY 0.00157 -0.00554 0.00084 0.00000 -0.00059 39 3PZ 0.00000 0.00000 0.00000 -0.00466 0.00000 40 4XX 0.00024 0.00040 0.00034 0.00000 0.00000 41 4YY -0.00038 -0.00070 -0.00007 0.00000 0.00000 42 4ZZ 0.00005 0.00006 0.00005 0.00000 0.00000 43 4XY 0.00010 0.00011 0.00010 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00011 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00003 0.00009 0.00002 0.00000 0.00000 48 2PX 0.00008 0.00021 -0.00001 0.00000 0.00000 49 2PY 0.00004 0.00011 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 51 3S 0.00046 0.00112 0.00029 0.00000 0.00001 52 3PX 0.00027 0.00057 0.00009 0.00000 0.00001 53 3PY 0.00014 0.00060 -0.00013 0.00000 0.00001 54 3PZ 0.00000 0.00000 0.00000 -0.00031 0.00000 55 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00001 -0.00002 -0.00002 0.00000 0.00000 67 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 68 3PY -0.00002 -0.00005 -0.00002 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 83 3PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 94 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00008 0.00001 0.00001 0.00000 0.00000 97 3PX 0.00002 0.00000 0.00003 0.00000 0.00000 98 3PY 0.00014 0.00002 -0.00005 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00001 0.00000 0.00001 0.00000 0.00000 107 2S -0.00030 0.00005 -0.00022 0.00000 0.00000 108 2PX -0.00004 -0.00011 0.00020 0.00000 0.00000 109 2PY -0.00065 0.00013 0.00060 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00051 0.00000 111 3S -0.00208 -0.00083 0.00052 0.00000 -0.00002 112 3PX -0.00021 -0.00116 -0.00131 0.00000 0.00000 113 3PY 0.00030 -0.00042 0.00369 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00235 0.00000 115 4XX 0.00000 0.00002 0.00003 0.00000 0.00000 116 4YY 0.00000 -0.00004 -0.00003 0.00000 0.00000 117 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 121 9 H 1S -0.00025 -0.00014 0.00080 0.00000 0.00000 122 2S 0.00009 -0.00021 0.00505 0.00000 -0.00001 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 130 2S -0.00006 -0.00018 0.00004 0.00000 0.00000 131 14 H 1S 0.03828 0.00000 0.06129 0.00000 -0.00132 132 2S 0.02211 -0.00012 0.05412 0.00000 -0.00293 133 15 H 1S 0.03852 0.01186 0.00792 0.03640 -0.00090 134 2S 0.01636 0.00913 0.00726 0.03075 -0.00076 135 16 H 1S 0.03852 0.01186 0.00792 0.03640 -0.00090 136 2S 0.01636 0.00913 0.00726 0.03075 -0.00076 11 12 13 14 15 11 4YY 0.00217 12 4ZZ -0.00012 0.00149 13 4XY 0.00000 0.00000 0.00133 14 4XZ 0.00000 0.00000 0.00000 0.00253 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00054 16 2 O 1S 0.00001 0.00000 -0.00001 0.00000 0.00000 17 2S -0.00029 -0.00016 0.00029 0.00000 0.00000 18 2PX -0.00026 -0.00056 0.00232 0.00000 0.00000 19 2PY 0.00016 -0.00001 0.00077 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00283 0.00011 21 3S -0.00204 -0.00083 0.00002 0.00000 0.00000 22 3PX -0.00047 -0.00285 0.00107 0.00000 0.00000 23 3PY -0.00033 0.00014 0.00196 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00505 0.00013 25 4XX -0.00009 -0.00005 0.00009 0.00000 0.00000 26 4YY 0.00006 -0.00001 -0.00002 0.00000 0.00000 27 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 28 4XY -0.00001 0.00000 0.00013 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00010 0.00004 30 4YZ 0.00000 0.00000 0.00000 -0.00009 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00003 0.00000 0.00002 0.00000 0.00000 33 2PX 0.00005 0.00000 0.00005 0.00000 0.00000 34 2PY 0.00007 0.00000 0.00010 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 3S 0.00041 -0.00006 0.00013 0.00000 0.00000 37 3PX 0.00031 -0.00011 0.00012 0.00000 0.00000 38 3PY -0.00001 0.00029 -0.00025 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00008 0.00001 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX -0.00001 0.00000 -0.00001 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00006 0.00003 -0.00007 0.00000 0.00000 112 3PX 0.00012 -0.00005 -0.00003 0.00000 0.00000 113 3PY -0.00003 0.00000 -0.00001 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00001 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S -0.00006 0.00001 0.00002 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00821 -0.00085 0.00003 0.00000 0.00000 132 2S 0.00638 -0.00228 0.00001 0.00000 0.00000 133 15 H 1S -0.00078 0.00282 0.00056 0.00305 0.00118 134 2S -0.00192 0.00263 0.00013 0.00086 0.00024 135 16 H 1S -0.00078 0.00282 0.00056 0.00305 0.00118 136 2S -0.00192 0.00263 0.00013 0.00086 0.00024 16 17 18 19 20 16 2 O 1S 2.07469 17 2S -0.04114 0.49531 18 2PX 0.00000 0.00000 0.61573 19 2PY 0.00000 0.00000 0.00000 0.61085 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.81293 21 3S -0.04071 0.45448 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.17142 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.18884 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.28884 25 4XX -0.00051 -0.00199 0.00000 0.00000 0.00000 26 4YY -0.00051 -0.00211 0.00000 0.00000 0.00000 27 4ZZ -0.00039 -0.00613 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00003 -0.00002 -0.00051 0.00000 32 2S -0.00008 0.00110 0.00071 0.02131 0.00000 33 2PX -0.00008 0.00128 -0.00031 0.00596 0.00000 34 2PY -0.00094 0.01626 0.00290 0.06757 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00494 36 3S 0.00093 -0.01334 -0.00075 0.01725 0.00000 37 3PX 0.00019 -0.00236 0.00268 0.00250 0.00000 38 3PY 0.00101 -0.01902 0.00430 -0.00453 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00663 40 4XX 0.00001 -0.00046 0.00020 -0.00073 0.00000 41 4YY -0.00024 0.00446 0.00175 0.00418 0.00000 42 4ZZ 0.00000 -0.00017 -0.00003 -0.00060 0.00000 43 4XY -0.00002 0.00039 0.00120 0.00243 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00023 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00366 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00003 -0.00006 -0.00002 0.00000 48 2PX 0.00000 -0.00007 -0.00012 -0.00010 0.00000 49 2PY 0.00000 -0.00007 -0.00010 -0.00005 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 51 3S 0.00014 -0.00245 -0.00254 -0.00013 0.00000 52 3PX 0.00001 -0.00043 0.00010 -0.00194 0.00000 53 3PY -0.00008 0.00154 -0.00098 0.00078 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00178 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00003 0.00002 0.00002 0.00000 67 3PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 68 3PY 0.00000 0.00007 0.00007 0.00004 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00007 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00001 0.00018 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 -0.00001 -0.00005 0.00000 108 2PX 0.00000 0.00000 0.00000 -0.00003 0.00000 109 2PY 0.00000 -0.00003 -0.00003 -0.00027 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 111 3S -0.00002 -0.00007 -0.00085 -0.00451 0.00000 112 3PX -0.00001 -0.00010 0.00064 -0.00200 0.00000 113 3PY -0.00003 0.00069 -0.00006 -0.00097 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00161 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00007 -0.00022 -0.00063 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00074 -0.00045 0.00000 131 14 H 1S 0.00000 -0.00010 -0.00001 -0.00020 0.00000 132 2S 0.00014 -0.00210 -0.00060 -0.00306 0.00000 133 15 H 1S 0.00000 -0.00002 -0.00015 0.00000 -0.00011 134 2S -0.00005 0.00070 -0.00409 -0.00002 -0.00350 135 16 H 1S 0.00000 -0.00002 -0.00015 0.00000 -0.00011 136 2S -0.00005 0.00070 -0.00409 -0.00002 -0.00350 21 22 23 24 25 21 3S 0.75833 22 3PX 0.00000 0.19270 23 3PY 0.00000 0.00000 0.24202 24 3PZ 0.00000 0.00000 0.00000 0.41167 25 4XX -0.00688 0.00000 0.00000 0.00000 0.00192 26 4YY -0.00549 0.00000 0.00000 0.00000 -0.00012 27 4ZZ -0.00821 0.00000 0.00000 0.00000 0.00004 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00062 -0.00012 -0.00574 0.00000 0.00001 32 2S -0.00587 0.00055 0.04461 0.00000 -0.00045 33 2PX 0.00304 0.00024 0.00583 0.00000 0.00008 34 2PY 0.02485 0.00056 0.06011 0.00000 -0.00079 35 2PZ 0.00000 0.00000 0.00000 0.00954 0.00000 36 3S -0.04538 -0.00250 0.04028 0.00000 -0.00064 37 3PX -0.00499 0.00662 0.00415 0.00000 -0.00006 38 3PY -0.03068 0.00630 -0.00564 0.00000 -0.00045 39 3PZ 0.00000 0.00000 0.00000 0.01145 0.00000 40 4XX -0.00326 -0.00026 -0.00216 0.00000 0.00007 41 4YY 0.00991 0.00155 0.00339 0.00000 -0.00025 42 4ZZ -0.00109 -0.00007 -0.00296 0.00000 0.00001 43 4XY 0.00017 0.00201 0.00117 0.00000 -0.00002 44 4XZ 0.00000 0.00000 0.00000 0.00034 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00557 0.00000 46 4 C 1S 0.00003 0.00005 0.00000 0.00000 0.00000 47 2S -0.00093 -0.00133 0.00014 0.00000 0.00002 48 2PX -0.00194 -0.00092 -0.00051 0.00000 0.00006 49 2PY -0.00304 -0.00117 -0.00091 0.00000 0.00008 50 2PZ 0.00000 0.00000 0.00000 -0.00171 0.00000 51 3S -0.01271 -0.00891 0.00146 0.00000 0.00046 52 3PX -0.00215 0.00077 -0.00495 0.00000 0.00021 53 3PY 0.00068 -0.00273 0.00185 0.00000 0.00029 54 3PZ 0.00000 0.00000 0.00000 -0.00949 0.00000 55 4XX -0.00008 0.00001 -0.00005 0.00000 0.00000 56 4YY 0.00013 0.00009 0.00007 0.00000 0.00000 57 4ZZ 0.00002 0.00001 0.00001 0.00000 0.00000 58 4XY 0.00010 0.00002 0.00030 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00001 0.00001 0.00002 0.00000 0.00000 64 2PY 0.00003 0.00001 0.00003 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00043 0.00018 0.00025 0.00000 -0.00001 67 3PX 0.00014 -0.00001 0.00003 0.00000 0.00000 68 3PY 0.00100 0.00047 0.00035 0.00000 -0.00002 69 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00001 0.00001 0.00000 0.00000 82 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 83 3PY 0.00005 0.00005 -0.00003 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00009 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00002 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00002 0.00000 0.00008 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00001 0.00003 0.00104 0.00000 0.00000 97 3PX -0.00001 -0.00002 -0.00002 0.00000 0.00000 98 3PY 0.00016 0.00005 0.00217 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00001 0.00006 0.00000 0.00000 107 2S 0.00018 -0.00031 -0.00156 0.00000 0.00000 108 2PX 0.00034 0.00006 -0.00046 0.00000 0.00000 109 2PY -0.00182 -0.00058 -0.00643 0.00000 -0.00001 110 2PZ 0.00000 0.00000 0.00000 -0.00127 0.00000 111 3S 0.00314 -0.00381 -0.02192 0.00000 -0.00017 112 3PX 0.00116 0.00316 -0.00698 0.00000 -0.00003 113 3PY -0.00073 -0.00026 -0.00541 0.00000 -0.00009 114 3PZ 0.00000 0.00000 0.00000 -0.00913 0.00000 115 4XX -0.00004 0.00000 -0.00017 0.00000 0.00000 116 4YY 0.00011 0.00003 0.00062 0.00000 0.00000 117 4ZZ 0.00001 0.00000 0.00003 0.00000 0.00000 118 4XY -0.00002 0.00000 -0.00004 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 121 9 H 1S -0.00012 -0.00008 -0.00025 0.00000 0.00000 122 2S -0.00140 -0.00134 -0.00385 0.00000 0.00007 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S -0.00001 0.00000 -0.00004 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S -0.00002 -0.00002 -0.00002 0.00000 0.00000 129 13 H 1S -0.00032 -0.00025 -0.00016 0.00000 0.00000 130 2S -0.00032 0.00338 -0.00253 0.00000 -0.00003 131 14 H 1S -0.00291 0.00021 -0.00412 0.00000 0.00001 132 2S -0.01006 -0.00040 -0.01157 0.00000 -0.00028 133 15 H 1S -0.00028 -0.00265 -0.00003 -0.00290 0.00005 134 2S 0.00585 -0.01281 -0.00013 -0.01522 -0.00014 135 16 H 1S -0.00028 -0.00265 -0.00003 -0.00290 0.00005 136 2S 0.00585 -0.01281 -0.00013 -0.01522 -0.00014 26 27 28 29 30 26 4YY 0.00182 27 4ZZ -0.00008 0.00061 28 4XY 0.00000 0.00000 0.00154 29 4XZ 0.00000 0.00000 0.00000 0.00075 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00106 31 3 C 1S -0.00036 0.00000 -0.00002 0.00000 0.00000 32 2S 0.00470 -0.00045 0.00007 0.00000 0.00000 33 2PX 0.00090 -0.00008 0.00158 0.00000 0.00000 34 2PY 0.00442 -0.00068 -0.00042 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00004 0.00221 36 3S 0.00427 -0.00065 -0.00003 0.00000 0.00000 37 3PX 0.00039 -0.00002 0.00041 0.00000 0.00000 38 3PY -0.00088 0.00125 0.00004 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00003 0.00115 40 4XX -0.00009 0.00001 0.00000 0.00000 0.00000 41 4YY 0.00015 -0.00008 -0.00001 0.00000 0.00000 42 4ZZ -0.00013 0.00003 0.00000 0.00000 0.00000 43 4XY 0.00011 -0.00002 0.00013 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00002 0.00002 45 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00023 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00002 0.00000 0.00000 48 2PX 0.00002 0.00000 0.00013 0.00000 0.00000 49 2PY 0.00002 0.00000 0.00004 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00002 0.00001 51 3S -0.00004 0.00003 0.00001 0.00000 0.00000 52 3PX -0.00015 0.00006 0.00023 0.00000 0.00000 53 3PY 0.00014 -0.00008 0.00009 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00014 0.00004 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00001 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00008 0.00000 0.00001 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 111 3S -0.00036 0.00009 -0.00005 0.00000 0.00000 112 3PX -0.00024 0.00003 0.00004 0.00000 0.00000 113 3PY 0.00028 -0.00004 0.00010 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00006 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S -0.00007 0.00004 -0.00008 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S -0.00007 0.00002 -0.00002 0.00000 0.00000 131 14 H 1S 0.00012 0.00000 0.00012 0.00000 0.00000 132 2S 0.00097 -0.00007 0.00019 0.00000 0.00000 133 15 H 1S -0.00001 0.00000 0.00000 0.00004 0.00000 134 2S -0.00029 0.00007 0.00000 0.00003 0.00000 135 16 H 1S -0.00001 0.00000 0.00000 0.00004 0.00000 136 2S -0.00029 0.00007 0.00000 0.00003 0.00000 31 32 33 34 35 31 3 C 1S 2.05177 32 2S -0.01472 0.34780 33 2PX 0.00000 0.00000 0.45266 34 2PY 0.00000 0.00000 0.00000 0.35644 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.35186 36 3S -0.02822 0.19732 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.03649 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00078 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.11369 40 4XX -0.00127 -0.00278 0.00000 0.00000 0.00000 41 4YY -0.00118 -0.00370 0.00000 0.00000 0.00000 42 4ZZ -0.00081 -0.01261 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00054 -0.00257 -0.00007 0.00000 47 2S -0.00054 0.01150 0.03853 0.00081 0.00000 48 2PX -0.00266 0.04266 0.09177 0.00402 0.00000 49 2PY -0.00013 0.00230 0.00548 0.00133 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.02036 51 3S 0.00019 0.01153 0.03873 0.00048 0.00000 52 3PX -0.00071 0.01831 0.01954 0.00121 0.00000 53 3PY -0.00044 0.00183 0.00502 0.00938 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.03157 55 4XX -0.00025 0.00370 0.00215 0.00052 0.00000 56 4YY 0.00001 -0.00068 -0.00144 0.00004 0.00000 57 4ZZ 0.00000 -0.00034 -0.00084 -0.00004 0.00000 58 4XY -0.00003 0.00029 0.00100 0.00089 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00194 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00009 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00010 -0.00023 -0.00008 0.00000 63 2PX 0.00000 -0.00020 -0.00033 -0.00008 0.00000 64 2PY 0.00000 -0.00025 -0.00034 -0.00007 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 66 3S -0.00006 -0.00062 -0.00048 -0.00161 0.00000 67 3PX -0.00011 -0.00004 0.00042 0.00033 0.00000 68 3PY 0.00012 -0.00260 -0.00102 -0.00115 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00079 70 4XX 0.00000 0.00002 0.00006 0.00001 0.00000 71 4YY 0.00000 -0.00001 -0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00003 0.00010 0.00002 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 0.00000 -0.00003 0.00000 78 2PX 0.00000 0.00000 0.00000 -0.00002 0.00000 79 2PY 0.00000 -0.00003 -0.00002 -0.00007 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 81 3S 0.00006 -0.00101 -0.00019 -0.00123 0.00000 82 3PX 0.00001 -0.00015 -0.00005 -0.00029 0.00000 83 3PY 0.00013 -0.00153 -0.00037 -0.00059 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00156 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00011 -0.00003 -0.00026 0.00000 93 2PX 0.00000 0.00000 0.00001 -0.00002 0.00000 94 2PY 0.00000 -0.00045 -0.00012 -0.00065 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 96 3S -0.00010 0.00007 0.00008 -0.00351 0.00000 97 3PX -0.00005 0.00052 0.00012 0.00073 0.00000 98 3PY -0.00006 -0.00167 0.00017 -0.00436 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00105 100 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 101 4YY 0.00000 0.00003 0.00002 0.00013 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 -0.00001 0.00003 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 106 8 C 1S 0.00000 -0.00055 -0.00131 -0.00139 0.00000 107 2S -0.00056 0.01163 0.01965 0.01966 0.00000 108 2PX -0.00119 0.01792 0.01128 0.03309 0.00000 109 2PY -0.00160 0.02596 0.03809 0.02004 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.02130 111 3S 0.00153 -0.00123 0.02244 0.02714 0.00000 112 3PX 0.00125 0.00021 -0.00123 0.01698 0.00000 113 3PY -0.00141 0.01259 0.02199 0.00028 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03431 115 4XX -0.00002 0.00037 -0.00099 0.00054 0.00000 116 4YY -0.00005 0.00053 0.00169 -0.00065 0.00000 117 4ZZ 0.00000 -0.00034 -0.00040 -0.00051 0.00000 118 4XY -0.00020 0.00232 0.00093 0.00166 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00088 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00122 121 9 H 1S 0.00000 -0.00016 -0.00058 -0.00019 0.00000 122 2S 0.00028 -0.00367 -0.00978 -0.00135 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00016 0.00012 0.00032 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 -0.00001 0.00000 0.00001 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00016 0.00041 0.00005 0.00000 129 13 H 1S 0.00000 -0.00018 -0.00082 0.00001 0.00000 130 2S 0.00029 -0.00391 -0.01110 -0.00086 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00018 0.00021 0.00045 0.00000 133 15 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 134 2S 0.00001 -0.00028 -0.00017 -0.00033 0.00015 135 16 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 136 2S 0.00001 -0.00028 -0.00017 -0.00033 0.00015 36 37 38 39 40 36 3S 0.21052 37 3PX 0.00000 0.02404 38 3PY 0.00000 0.00000 0.04134 39 3PZ 0.00000 0.00000 0.00000 0.11388 40 4XX -0.00126 0.00000 0.00000 0.00000 0.00192 41 4YY -0.00339 0.00000 0.00000 0.00000 -0.00060 42 4ZZ -0.00671 0.00000 0.00000 0.00000 0.00021 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00003 -0.00024 -0.00014 0.00000 -0.00027 47 2S 0.01150 0.00994 0.00263 0.00000 0.00355 48 2PX 0.03371 0.00646 0.00335 0.00000 0.00149 49 2PY 0.00004 0.00012 0.00995 0.00000 0.00074 50 2PZ 0.00000 0.00000 0.00000 0.02585 0.00000 51 3S 0.00943 0.00173 0.00187 0.00000 0.00473 52 3PX 0.01326 0.00077 0.00075 0.00000 0.00064 53 3PY -0.00006 0.00076 0.00197 0.00000 0.00025 54 3PZ 0.00000 0.00000 0.00000 0.04313 0.00000 55 4XX 0.00310 0.00052 0.00007 0.00000 0.00002 56 4YY -0.00177 -0.00096 -0.00005 0.00000 -0.00003 57 4ZZ -0.00057 -0.00035 -0.00010 0.00000 -0.00007 58 4XY 0.00019 0.00006 -0.00034 0.00000 -0.00008 59 4XZ 0.00000 0.00000 0.00000 0.00110 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00006 0.00000 61 5 C 1S -0.00003 0.00000 -0.00015 0.00000 0.00000 62 2S -0.00062 -0.00101 0.00142 0.00000 0.00000 63 2PX -0.00323 -0.00348 0.00217 0.00000 0.00000 64 2PY -0.00033 0.00200 0.00158 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 66 3S 0.00003 -0.00078 0.00296 0.00000 -0.00012 67 3PX -0.00302 -0.00162 0.00212 0.00000 0.00008 68 3PY -0.00365 0.00325 0.00066 0.00000 -0.00019 69 3PZ 0.00000 0.00000 0.00000 -0.00314 0.00000 70 4XX 0.00021 0.00033 -0.00011 0.00000 0.00000 71 4YY -0.00009 -0.00015 0.00003 0.00000 0.00000 72 4ZZ 0.00001 -0.00002 -0.00004 0.00000 0.00000 73 4XY 0.00020 0.00015 0.00011 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00017 0.00000 76 6 C 1S 0.00005 0.00001 0.00011 0.00000 0.00000 77 2S -0.00087 -0.00010 -0.00134 0.00000 0.00000 78 2PX -0.00011 -0.00019 -0.00045 0.00000 0.00000 79 2PY -0.00158 -0.00059 -0.00013 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00125 0.00000 81 3S -0.00630 -0.00035 -0.00511 0.00000 0.00002 82 3PX -0.00035 -0.00074 -0.00048 0.00000 0.00002 83 3PY -0.00519 -0.00070 -0.00031 0.00000 -0.00004 84 3PZ 0.00000 0.00000 0.00000 -0.00658 0.00000 85 4XX 0.00002 0.00001 -0.00004 0.00000 0.00000 86 4YY 0.00000 -0.00004 0.00019 0.00000 0.00000 87 4ZZ 0.00002 0.00000 0.00002 0.00000 0.00000 88 4XY 0.00000 -0.00001 0.00002 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.00003 0.00002 -0.00024 0.00000 0.00000 92 2S -0.00060 -0.00032 0.00192 0.00000 0.00000 93 2PX -0.00052 0.00127 -0.00110 0.00000 0.00000 94 2PY -0.00320 -0.00088 0.00569 0.00000 -0.00002 95 2PZ 0.00000 0.00000 0.00000 -0.00070 0.00000 96 3S 0.00229 -0.00007 0.00620 0.00000 -0.00013 97 3PX 0.00030 0.00200 -0.00067 0.00000 0.00001 98 3PY -0.00411 0.00019 0.00703 0.00000 -0.00020 99 3PZ 0.00000 0.00000 0.00000 -0.00379 0.00000 100 4XX -0.00009 0.00001 -0.00021 0.00000 0.00000 101 4YY 0.00033 0.00006 0.00040 0.00000 0.00000 102 4ZZ 0.00000 0.00000 -0.00008 0.00000 0.00000 103 4XY 0.00005 -0.00009 0.00001 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 106 8 C 1S 0.00018 -0.00001 0.00012 0.00000 -0.00003 107 2S 0.00969 0.00232 0.00724 0.00000 0.00014 108 2PX 0.01656 -0.00043 0.00807 0.00000 -0.00112 109 2PY 0.01542 0.00579 -0.00022 0.00000 0.00114 110 2PZ 0.00000 0.00000 0.00000 0.02703 0.00000 111 3S -0.01788 -0.00330 -0.01279 0.00000 0.00030 112 3PX -0.00117 0.00232 -0.00447 0.00000 -0.00066 113 3PY 0.00315 0.00368 0.00283 0.00000 0.00037 114 3PZ 0.00000 0.00000 0.00000 0.04700 0.00000 115 4XX -0.00024 -0.00048 -0.00054 0.00000 0.00008 116 4YY 0.00091 0.00059 0.00045 0.00000 -0.00020 117 4ZZ -0.00053 -0.00005 -0.00032 0.00000 -0.00001 118 4XY 0.00087 -0.00004 0.00001 0.00000 -0.00002 119 4XZ 0.00000 0.00000 0.00000 0.00047 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00072 0.00000 121 9 H 1S -0.00314 -0.00150 -0.00168 0.00000 0.00011 122 2S -0.01329 -0.00781 -0.00481 0.00000 0.00101 123 10 H 1S 0.00010 0.00011 0.00001 0.00000 0.00000 124 2S 0.00132 0.00103 0.00004 0.00000 0.00000 125 11 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 126 2S 0.00017 0.00003 0.00039 0.00000 0.00000 127 12 H 1S 0.00010 0.00026 -0.00006 0.00000 0.00000 128 2S 0.00140 0.00247 -0.00045 0.00000 0.00001 129 13 H 1S -0.00339 -0.00234 0.00146 0.00000 0.00009 130 2S -0.01445 -0.00716 0.00385 0.00000 0.00025 131 14 H 1S 0.00017 0.00010 -0.00006 0.00000 0.00000 132 2S 0.00172 0.00091 -0.00044 0.00000 -0.00001 133 15 H 1S -0.00045 -0.00076 0.00063 -0.00028 0.00000 134 2S -0.00275 -0.00236 0.00205 0.00029 -0.00004 135 16 H 1S -0.00045 -0.00076 0.00063 -0.00028 0.00000 136 2S -0.00275 -0.00236 0.00205 0.00029 -0.00004 41 42 43 44 45 41 4YY 0.00312 42 4ZZ -0.00009 0.00121 43 4XY 0.00000 0.00000 0.00215 44 4XZ 0.00000 0.00000 0.00000 0.00088 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00206 46 4 C 1S 0.00001 0.00000 -0.00003 0.00000 0.00000 47 2S -0.00079 -0.00032 0.00039 0.00000 0.00000 48 2PX -0.00210 -0.00064 0.00080 0.00000 0.00000 49 2PY 0.00008 0.00000 0.00140 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00223 0.00025 51 3S -0.00310 -0.00038 0.00018 0.00000 0.00000 52 3PX -0.00223 -0.00021 0.00003 0.00000 0.00000 53 3PY -0.00009 -0.00009 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00161 0.00020 55 4XX -0.00009 -0.00006 -0.00007 0.00000 0.00000 56 4YY 0.00004 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00001 0.00002 0.00000 0.00000 0.00000 58 4XY -0.00001 -0.00001 -0.00019 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00002 60 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00003 0.00000 0.00000 63 2PX 0.00002 0.00000 0.00005 0.00000 0.00000 64 2PY 0.00004 0.00000 0.00009 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 66 3S 0.00019 -0.00002 0.00018 0.00000 0.00000 67 3PX -0.00007 -0.00002 0.00010 0.00000 0.00000 68 3PY 0.00037 -0.00002 0.00012 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00025 -0.00002 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00004 0.00002 -0.00001 0.00000 0.00000 82 3PX -0.00004 0.00000 -0.00001 0.00000 0.00000 83 3PY 0.00013 0.00002 -0.00003 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00004 0.00000 0.00000 0.00000 0.00000 93 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00025 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00001 0.00002 96 3S 0.00036 -0.00005 -0.00004 0.00000 0.00000 97 3PX -0.00010 0.00000 -0.00003 0.00000 0.00000 98 3PY 0.00073 -0.00009 -0.00007 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00006 0.00012 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S -0.00004 0.00000 -0.00021 0.00000 0.00000 107 2S 0.00053 -0.00032 0.00230 0.00000 0.00000 108 2PX 0.00166 -0.00036 0.00095 0.00000 0.00000 109 2PY -0.00171 -0.00029 0.00188 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00088 0.00184 111 3S 0.00057 0.00015 0.00160 0.00000 0.00000 112 3PX 0.00030 0.00032 -0.00010 0.00000 0.00000 113 3PY -0.00047 -0.00029 0.00004 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00061 0.00147 115 4XX -0.00031 0.00000 0.00001 0.00000 0.00000 116 4YY 0.00010 -0.00002 -0.00006 0.00000 0.00000 117 4ZZ 0.00000 0.00002 -0.00005 0.00000 0.00000 118 4XY -0.00009 -0.00004 0.00006 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00006 120 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 121 9 H 1S -0.00002 0.00000 0.00001 0.00000 0.00000 122 2S -0.00053 0.00015 -0.00001 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S -0.00003 0.00000 0.00001 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00001 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S -0.00002 0.00000 -0.00001 0.00000 0.00000 129 13 H 1S -0.00001 0.00000 0.00004 0.00000 0.00000 130 2S 0.00002 0.00014 0.00027 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00006 0.00001 -0.00005 -0.00001 -0.00006 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00006 0.00001 -0.00005 -0.00001 -0.00006 46 47 48 49 50 46 4 C 1S 2.05255 47 2S -0.01359 0.32567 48 2PX 0.00000 0.00000 0.41033 49 2PY 0.00000 0.00000 0.00000 0.42618 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.34986 51 3S -0.03193 0.21476 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.08008 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.06604 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13953 55 4XX -0.00144 -0.00106 0.00000 0.00000 0.00000 56 4YY -0.00154 0.00076 0.00000 0.00000 0.00000 57 4ZZ -0.00090 -0.01133 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00056 -0.00027 -0.00258 0.00000 62 2S -0.00056 0.01138 0.00429 0.03785 0.00000 63 2PX -0.00030 0.00407 -0.00093 0.01220 0.00000 64 2PY -0.00259 0.03967 0.01254 0.07835 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02261 66 3S 0.00019 0.00912 0.00040 0.03538 0.00000 67 3PX 0.00002 0.00262 0.00299 0.00328 0.00000 68 3PY -0.00142 0.01894 0.00469 0.01250 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03354 70 4XX 0.00001 -0.00059 0.00005 -0.00112 0.00000 71 4YY -0.00022 0.00280 0.00119 0.00060 0.00000 72 4ZZ 0.00000 -0.00035 -0.00006 -0.00081 0.00000 73 4XY -0.00007 0.00076 0.00064 0.00184 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00017 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00213 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00008 0.00000 -0.00037 0.00000 78 2PX 0.00000 -0.00003 0.00001 -0.00008 0.00000 79 2PY 0.00000 -0.00034 0.00001 -0.00095 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 81 3S -0.00003 -0.00046 -0.00062 -0.00312 0.00000 82 3PX 0.00003 -0.00048 0.00017 -0.00157 0.00000 83 3PY -0.00005 -0.00108 -0.00081 -0.00184 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00153 85 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 86 4YY 0.00000 0.00004 -0.00001 0.00022 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 93 2PX 0.00000 -0.00001 0.00001 -0.00006 0.00000 94 2PY 0.00000 -0.00001 -0.00006 -0.00001 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 96 3S 0.00004 -0.00064 -0.00025 -0.00102 0.00000 97 3PX 0.00005 -0.00053 0.00058 -0.00099 0.00000 98 3PY 0.00004 -0.00038 -0.00048 0.00012 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00164 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00009 -0.00037 -0.00001 0.00000 108 2PX 0.00000 -0.00032 -0.00085 0.00000 0.00000 109 2PY 0.00000 -0.00007 -0.00021 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00006 -0.00209 -0.00683 -0.00057 0.00000 112 3PX 0.00005 -0.00247 -0.00351 -0.00097 0.00000 113 3PY 0.00007 -0.00098 -0.00322 0.00015 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 115 4XX 0.00000 0.00003 0.00018 0.00000 0.00000 116 4YY 0.00000 0.00000 -0.00002 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00011 0.00048 -0.00001 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00001 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00014 0.00000 0.00050 0.00000 127 12 H 1S 0.00000 -0.00021 -0.00035 -0.00038 0.00000 128 2S 0.00025 -0.00343 -0.00511 -0.00482 0.00000 129 13 H 1S -0.00203 0.03167 0.04224 0.05738 0.00000 130 2S -0.00109 0.01029 0.02822 0.03515 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00001 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00001 51 52 53 54 55 51 3S 0.26149 52 3PX 0.00000 0.05713 53 3PY 0.00000 0.00000 0.04410 54 3PZ 0.00000 0.00000 0.00000 0.17370 55 4XX -0.00022 0.00000 0.00000 0.00000 0.00109 56 4YY 0.00082 0.00000 0.00000 0.00000 -0.00017 57 4ZZ -0.00741 0.00000 0.00000 0.00000 0.00005 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00050 -0.00028 -0.00097 0.00000 0.00001 62 2S 0.00647 0.00130 0.01779 0.00000 -0.00057 63 2PX 0.00590 0.00399 0.00245 0.00000 0.00005 64 2PY 0.01998 0.00874 0.01014 0.00000 -0.00135 65 2PZ 0.00000 0.00000 0.00000 0.03325 0.00000 66 3S -0.00824 -0.00158 0.01589 0.00000 -0.00110 67 3PX 0.00401 0.00564 0.00075 0.00000 -0.00019 68 3PY 0.00435 0.00443 0.00050 0.00000 -0.00125 69 3PZ 0.00000 0.00000 0.00000 0.05388 0.00000 70 4XX -0.00193 -0.00025 -0.00111 0.00000 0.00003 71 4YY 0.00331 0.00055 0.00028 0.00000 -0.00007 72 4ZZ -0.00043 -0.00002 -0.00058 0.00000 0.00001 73 4XY 0.00017 0.00011 0.00008 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00009 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00153 0.00000 76 6 C 1S -0.00004 -0.00004 -0.00002 0.00000 0.00000 77 2S -0.00036 0.00034 -0.00156 0.00000 0.00000 78 2PX 0.00067 -0.00063 0.00043 0.00000 0.00000 79 2PY -0.00314 0.00145 -0.00514 0.00000 -0.00001 80 2PZ 0.00000 0.00000 0.00000 -0.00163 0.00000 81 3S 0.00182 -0.00028 -0.00354 0.00000 -0.00010 82 3PX 0.00042 -0.00082 -0.00060 0.00000 0.00001 83 3PY -0.00365 0.00040 -0.00343 0.00000 -0.00015 84 3PZ 0.00000 0.00000 0.00000 -0.00750 0.00000 85 4XX -0.00016 0.00000 -0.00022 0.00000 0.00000 86 4YY 0.00042 -0.00006 0.00071 0.00000 0.00000 87 4ZZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 88 4XY 0.00000 -0.00006 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00006 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00015 0.00000 91 7 C 1S 0.00005 0.00004 0.00009 0.00000 0.00000 92 2S -0.00078 -0.00054 -0.00119 0.00000 0.00000 93 2PX -0.00134 -0.00024 -0.00083 0.00000 0.00000 94 2PY -0.00051 -0.00065 -0.00056 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00168 0.00000 96 3S -0.00401 -0.00156 -0.00440 0.00000 0.00003 97 3PX -0.00333 0.00024 -0.00113 0.00000 0.00007 98 3PY -0.00047 -0.00043 -0.00075 0.00000 -0.00007 99 3PZ 0.00000 0.00000 0.00000 -0.00856 0.00000 100 4XX 0.00002 0.00008 -0.00007 0.00000 0.00000 101 4YY 0.00001 -0.00008 0.00010 0.00000 0.00000 102 4ZZ 0.00002 0.00000 0.00002 0.00000 0.00000 103 4XY -0.00002 0.00003 0.00003 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 106 8 C 1S 0.00004 0.00012 -0.00007 0.00000 0.00000 107 2S -0.00159 -0.00278 0.00055 0.00000 0.00002 108 2PX -0.00482 -0.00539 0.00165 0.00000 0.00010 109 2PY -0.00068 -0.00074 -0.00056 0.00000 0.00002 110 2PZ 0.00000 0.00000 0.00000 -0.00025 0.00000 111 3S -0.00844 -0.01110 0.00209 0.00000 0.00009 112 3PX -0.01014 -0.00379 0.00203 0.00000 0.00031 113 3PY -0.00277 -0.00320 -0.00104 0.00000 0.00001 114 3PZ 0.00000 0.00000 0.00000 -0.00063 0.00000 115 4XX 0.00030 0.00074 -0.00008 0.00000 0.00000 116 4YY -0.00010 -0.00027 0.00000 0.00000 0.00000 117 4ZZ 0.00004 0.00005 -0.00002 0.00000 0.00000 118 4XY 0.00001 0.00001 -0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00011 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 121 9 H 1S 0.00008 0.00022 -0.00002 0.00000 0.00000 122 2S 0.00108 0.00292 -0.00019 0.00000 -0.00001 123 10 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 124 2S 0.00021 0.00022 0.00031 0.00000 0.00000 125 11 H 1S 0.00010 -0.00001 0.00024 0.00000 0.00000 126 2S 0.00126 -0.00008 0.00248 0.00000 0.00000 127 12 H 1S -0.00398 -0.00030 -0.00137 0.00000 0.00005 128 2S -0.01320 -0.00350 -0.00559 0.00000 0.00067 129 13 H 1S 0.04249 0.01953 0.02098 0.00000 0.00003 130 2S 0.01989 0.01754 0.01508 0.00000 -0.00002 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00004 -0.00011 0.00004 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00012 0.00008 -0.00008 0.00017 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00012 0.00008 -0.00008 0.00017 0.00000 56 57 58 59 60 56 4YY 0.00111 57 4ZZ 0.00001 0.00092 58 4XY 0.00000 0.00000 0.00148 59 4XZ 0.00000 0.00000 0.00000 0.00049 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00045 61 5 C 1S -0.00021 0.00000 -0.00007 0.00000 0.00000 62 2S 0.00281 -0.00035 0.00067 0.00000 0.00000 63 2PX 0.00146 -0.00011 0.00073 0.00000 0.00000 64 2PY 0.00043 -0.00065 0.00111 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00018 0.00181 66 3S 0.00223 -0.00056 0.00040 0.00000 0.00000 67 3PX 0.00021 -0.00010 0.00028 0.00000 0.00000 68 3PY 0.00027 -0.00045 0.00008 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00014 0.00118 70 4XX -0.00010 0.00001 -0.00002 0.00000 0.00000 71 4YY 0.00011 -0.00005 -0.00013 0.00000 0.00000 72 4ZZ -0.00005 0.00002 -0.00002 0.00000 0.00000 73 4XY -0.00012 -0.00001 -0.00010 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 75 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00003 0.00000 0.00001 0.00000 0.00000 78 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00016 0.00000 0.00003 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 81 3S 0.00032 0.00000 0.00007 0.00000 0.00000 82 3PX 0.00007 0.00000 -0.00008 0.00000 0.00000 83 3PY 0.00055 -0.00002 0.00008 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00021 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00001 -0.00002 0.00000 0.00000 97 3PX -0.00009 0.00001 -0.00001 0.00000 0.00000 98 3PY 0.00008 0.00000 0.00001 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00001 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00005 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 111 3S 0.00002 0.00004 0.00013 0.00000 0.00000 112 3PX -0.00006 0.00002 0.00018 0.00000 0.00000 113 3PY 0.00004 0.00002 -0.00005 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00026 -0.00005 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S -0.00002 0.00000 0.00000 0.00000 0.00000 127 12 H 1S -0.00003 0.00000 0.00010 0.00000 0.00000 128 2S -0.00057 0.00009 0.00035 0.00000 0.00000 129 13 H 1S 0.00186 -0.00071 0.00426 0.00000 0.00000 130 2S 0.00225 -0.00067 0.00095 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05270 62 2S -0.01391 0.32967 63 2PX 0.00000 0.00000 0.42431 64 2PY 0.00000 0.00000 0.00000 0.42063 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.32646 66 3S -0.03122 0.21121 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.07031 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.07296 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.12489 70 4XX -0.00163 0.00201 0.00000 0.00000 0.00000 71 4YY -0.00131 -0.00276 0.00000 0.00000 0.00000 72 4ZZ -0.00088 -0.01154 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00051 -0.00119 -0.00153 0.00000 77 2S -0.00051 0.01055 0.01757 0.02387 0.00000 78 2PX -0.00118 0.01881 0.01045 0.03440 0.00000 79 2PY -0.00154 0.02313 0.03298 0.02320 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.02042 81 3S 0.00030 0.00756 0.01771 0.01555 0.00000 82 3PX -0.00075 0.00761 -0.00142 0.01643 0.00000 83 3PY -0.00048 0.01246 0.00926 0.00033 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03048 85 4XX -0.00002 0.00016 -0.00105 0.00079 0.00000 86 4YY -0.00005 0.00075 0.00213 -0.00122 0.00000 87 4ZZ 0.00000 -0.00034 -0.00039 -0.00039 0.00000 88 4XY -0.00019 0.00216 0.00078 0.00159 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00085 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00108 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00010 -0.00035 -0.00005 0.00000 93 2PX 0.00000 -0.00038 -0.00085 -0.00018 0.00000 94 2PY 0.00000 -0.00003 -0.00003 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 96 3S -0.00003 -0.00055 -0.00346 0.00045 0.00000 97 3PX 0.00004 -0.00207 -0.00456 0.00046 0.00000 98 3PY -0.00006 0.00057 0.00197 -0.00025 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00081 100 4XX 0.00000 0.00002 0.00012 0.00004 0.00000 101 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00002 0.00006 0.00001 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 108 2PX 0.00000 -0.00003 -0.00009 -0.00001 0.00000 109 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 111 3S 0.00005 -0.00080 -0.00193 0.00010 0.00000 112 3PX 0.00011 -0.00145 -0.00165 -0.00012 0.00000 113 3PY 0.00001 -0.00014 -0.00020 -0.00011 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00159 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00016 0.00038 0.00016 0.00000 125 11 H 1S 0.00000 -0.00019 -0.00005 -0.00066 0.00000 126 2S 0.00022 -0.00311 -0.00062 -0.00978 0.00000 127 12 H 1S -0.00200 0.03160 0.09608 0.00369 0.00000 128 2S -0.00133 0.01313 0.06189 0.00217 0.00000 129 13 H 1S 0.00000 -0.00017 -0.00001 -0.00067 0.00000 130 2S 0.00019 -0.00262 -0.00026 -0.00965 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.23341 67 3PX 0.00000 0.04060 68 3PY 0.00000 0.00000 0.04502 69 3PZ 0.00000 0.00000 0.00000 0.14828 70 4XX 0.00332 0.00000 0.00000 0.00000 0.00182 71 4YY -0.00302 0.00000 0.00000 0.00000 -0.00032 72 4ZZ -0.00739 0.00000 0.00000 0.00000 -0.00004 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00029 -0.00041 -0.00101 0.00000 -0.00002 77 2S 0.00809 0.01060 0.01067 0.00000 0.00021 78 2PX 0.00974 -0.00032 0.01519 0.00000 -0.00101 79 2PY 0.02313 0.00923 0.00041 0.00000 0.00132 80 2PZ 0.00000 0.00000 0.00000 0.03026 0.00000 81 3S -0.00599 0.01123 0.00580 0.00000 -0.00067 82 3PX 0.00141 0.00020 0.00950 0.00000 -0.00059 83 3PY 0.01316 0.00338 -0.00123 0.00000 0.00017 84 3PZ 0.00000 0.00000 0.00000 0.04871 0.00000 85 4XX 0.00070 -0.00064 0.00026 0.00000 0.00008 86 4YY 0.00008 0.00045 -0.00050 0.00000 -0.00030 87 4ZZ -0.00055 -0.00035 -0.00024 0.00000 0.00000 88 4XY 0.00092 -0.00002 0.00004 0.00000 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00061 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00070 0.00000 91 7 C 1S -0.00004 -0.00008 0.00006 0.00000 0.00000 92 2S -0.00051 -0.00063 -0.00088 0.00000 0.00004 93 2PX -0.00192 0.00119 -0.00227 0.00000 0.00022 94 2PY -0.00102 -0.00103 0.00039 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00084 0.00000 96 3S 0.00112 -0.00316 -0.00023 0.00000 0.00047 97 3PX -0.00318 -0.00102 -0.00086 0.00000 0.00080 98 3PY -0.00029 0.00062 0.00013 0.00000 -0.00008 99 3PZ 0.00000 0.00000 0.00000 -0.00396 0.00000 100 4XX 0.00025 0.00043 0.00010 0.00000 0.00000 101 4YY -0.00007 -0.00014 0.00001 0.00000 0.00000 102 4ZZ -0.00001 -0.00003 0.00001 0.00000 0.00000 103 4XY 0.00012 0.00010 -0.00005 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00025 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 106 8 C 1S 0.00004 0.00009 0.00000 0.00000 0.00000 107 2S -0.00069 -0.00109 0.00001 0.00000 0.00000 108 2PX -0.00141 -0.00087 -0.00007 0.00000 0.00000 109 2PY -0.00011 -0.00029 -0.00026 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00150 0.00000 111 3S -0.00536 -0.00539 0.00037 0.00000 -0.00002 112 3PX -0.00527 -0.00134 0.00003 0.00000 0.00008 113 3PY -0.00042 -0.00045 -0.00043 0.00000 -0.00001 114 3PZ 0.00000 0.00000 0.00000 -0.00800 0.00000 115 4XX 0.00003 0.00009 0.00000 0.00000 0.00000 116 4YY 0.00001 -0.00002 0.00000 0.00000 0.00000 117 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 122 2S 0.00021 0.00025 0.00001 0.00000 0.00001 123 10 H 1S 0.00009 0.00007 0.00013 0.00000 0.00000 124 2S 0.00134 0.00108 0.00131 0.00000 -0.00003 125 11 H 1S -0.00393 -0.00050 -0.00175 0.00000 -0.00001 126 2S -0.01306 -0.00136 -0.00938 0.00000 -0.00050 127 12 H 1S 0.03848 0.04234 0.00174 0.00000 0.00699 128 2S 0.02352 0.03807 0.00128 0.00000 0.00628 129 13 H 1S -0.00416 0.00014 -0.00299 0.00000 -0.00001 130 2S -0.01300 0.00012 -0.01099 0.00000 -0.00020 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00122 72 4ZZ 0.00010 0.00094 73 4XY 0.00000 0.00000 0.00113 74 4XZ 0.00000 0.00000 0.00000 0.00025 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00081 76 6 C 1S -0.00006 0.00000 -0.00019 0.00000 0.00000 77 2S 0.00069 -0.00034 0.00211 0.00000 0.00000 78 2PX 0.00153 -0.00028 0.00069 0.00000 0.00000 79 2PY -0.00141 -0.00048 0.00168 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00084 0.00129 81 3S 0.00149 -0.00051 0.00087 0.00000 0.00000 82 3PX 0.00056 -0.00015 -0.00005 0.00000 0.00000 83 3PY -0.00062 -0.00038 0.00002 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00054 0.00096 85 4XX -0.00020 -0.00001 -0.00002 0.00000 0.00000 86 4YY 0.00012 -0.00001 -0.00004 0.00000 0.00000 87 4ZZ -0.00001 0.00002 -0.00004 0.00000 0.00000 88 4XY -0.00007 -0.00004 0.00004 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 90 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX -0.00002 0.00000 0.00003 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 96 3S -0.00018 0.00000 0.00002 0.00000 0.00000 97 3PX -0.00027 -0.00001 0.00003 0.00000 0.00000 98 3PY 0.00001 -0.00001 -0.00002 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00011 0.00010 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00002 0.00001 -0.00001 0.00000 0.00000 112 3PX -0.00001 0.00002 -0.00002 0.00000 0.00000 113 3PY 0.00001 0.00000 -0.00003 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 H 1S 0.00012 0.00000 0.00000 0.00000 0.00000 126 2S 0.00099 0.00008 -0.00010 0.00000 0.00000 127 12 H 1S -0.00129 -0.00073 0.00065 0.00000 0.00000 128 2S -0.00318 -0.00079 0.00014 0.00000 0.00000 129 13 H 1S 0.00009 0.00000 0.00002 0.00000 0.00000 130 2S 0.00042 0.00008 0.00011 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05229 77 2S -0.01362 0.32632 78 2PX 0.00000 0.00000 0.41649 79 2PY 0.00000 0.00000 0.00000 0.41852 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.34272 81 3S -0.03059 0.20489 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.07383 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.06778 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.13484 85 4XX -0.00133 -0.00255 0.00000 0.00000 0.00000 86 4YY -0.00161 0.00182 0.00000 0.00000 0.00000 87 4ZZ -0.00089 -0.01133 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 -0.00054 -0.00271 -0.00013 0.00000 92 2S -0.00054 0.01096 0.04118 0.00164 0.00000 93 2PX -0.00270 0.04036 0.09043 0.00543 0.00000 94 2PY -0.00012 0.00196 0.00594 0.00019 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.02206 96 3S 0.00021 0.00925 0.03143 0.00341 0.00000 97 3PX -0.00122 0.02055 0.01360 0.00136 0.00000 98 3PY -0.00013 0.00022 0.00377 0.00611 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.03330 100 4XX -0.00024 0.00325 0.00136 0.00076 0.00000 101 4YY 0.00001 -0.00060 -0.00150 0.00006 0.00000 102 4ZZ 0.00000 -0.00035 -0.00073 -0.00006 0.00000 103 4XY -0.00003 0.00035 0.00066 0.00142 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00206 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00013 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00008 -0.00023 -0.00012 0.00000 108 2PX 0.00000 -0.00017 -0.00030 -0.00013 0.00000 109 2PY 0.00000 -0.00019 -0.00036 -0.00020 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 111 3S -0.00005 -0.00034 0.00013 -0.00306 0.00000 112 3PX -0.00012 0.00033 0.00144 -0.00054 0.00000 113 3PY 0.00009 -0.00192 -0.00332 -0.00211 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00185 115 4XX 0.00000 0.00002 0.00005 0.00002 0.00000 116 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00002 0.00010 0.00003 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00014 0.00040 0.00008 0.00000 123 10 H 1S 0.00000 -0.00019 -0.00070 -0.00004 0.00000 124 2S 0.00022 -0.00304 -0.00996 -0.00081 0.00000 125 11 H 1S -0.00203 0.03177 0.00987 0.08924 0.00000 126 2S -0.00140 0.01349 0.00645 0.05797 0.00000 127 12 H 1S 0.00000 -0.00018 -0.00062 -0.00011 0.00000 128 2S 0.00021 -0.00292 -0.00948 -0.00136 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00013 0.00011 0.00038 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.22188 82 3PX 0.00000 0.04607 83 3PY 0.00000 0.00000 0.03952 84 3PZ 0.00000 0.00000 0.00000 0.16565 85 4XX -0.00263 0.00000 0.00000 0.00000 0.00113 86 4YY 0.00295 0.00000 0.00000 0.00000 -0.00027 87 4ZZ -0.00707 0.00000 0.00000 0.00000 0.00010 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00027 -0.00129 0.00004 0.00000 -0.00025 92 2S 0.00771 0.01869 0.00131 0.00000 0.00330 93 2PX 0.03130 0.01536 -0.00017 0.00000 0.00139 94 2PY 0.00006 0.00316 0.00570 0.00000 0.00057 95 2PZ 0.00000 0.00000 0.00000 0.03296 0.00000 96 3S -0.00478 0.01412 0.00249 0.00000 0.00360 97 3PX 0.01572 0.00147 -0.00028 0.00000 0.00047 98 3PY -0.00097 0.00227 0.00764 0.00000 0.00032 99 3PZ 0.00000 0.00000 0.00000 0.05444 0.00000 100 4XX 0.00284 0.00066 0.00002 0.00000 0.00003 101 4YY -0.00139 -0.00156 -0.00005 0.00000 -0.00003 102 4ZZ -0.00053 -0.00049 -0.00006 0.00000 -0.00006 103 4XY 0.00022 0.00005 0.00044 0.00000 -0.00007 104 4XZ 0.00000 0.00000 0.00000 0.00141 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00011 0.00000 106 8 C 1S -0.00004 0.00006 -0.00010 0.00000 0.00000 107 2S -0.00029 -0.00170 0.00041 0.00000 0.00000 108 2PX -0.00268 -0.00282 0.00073 0.00000 0.00001 109 2PY -0.00056 -0.00223 0.00085 0.00000 0.00001 110 2PZ 0.00000 0.00000 0.00000 -0.00157 0.00000 111 3S 0.00332 -0.00092 -0.00172 0.00000 -0.00004 112 3PX -0.00114 -0.00062 0.00066 0.00000 0.00011 113 3PY -0.00289 -0.00397 -0.00045 0.00000 -0.00009 114 3PZ 0.00000 0.00000 0.00000 -0.00840 0.00000 115 4XX 0.00017 0.00035 -0.00009 0.00000 0.00000 116 4YY -0.00011 -0.00013 0.00005 0.00000 0.00000 117 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 118 4XY 0.00017 0.00015 0.00006 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00021 0.00000 121 9 H 1S 0.00009 0.00025 -0.00003 0.00000 0.00000 122 2S 0.00120 0.00256 -0.00018 0.00000 0.00000 123 10 H 1S -0.00341 -0.00239 -0.00002 0.00000 0.00007 124 2S -0.01103 -0.01033 -0.00051 0.00000 0.00020 125 11 H 1S 0.03999 0.00430 0.03824 0.00000 -0.00120 126 2S 0.02587 0.00395 0.03438 0.00000 -0.00259 127 12 H 1S -0.00370 -0.00181 -0.00074 0.00000 0.00011 128 2S -0.01232 -0.00901 -0.00237 0.00000 0.00099 129 13 H 1S 0.00010 0.00008 0.00016 0.00000 0.00000 130 2S 0.00142 0.00085 0.00184 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 86 87 88 89 90 86 4YY 0.00163 87 4ZZ -0.00003 0.00092 88 4XY 0.00000 0.00000 0.00130 89 4XZ 0.00000 0.00000 0.00000 0.00063 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00028 91 7 C 1S 0.00001 0.00000 -0.00003 0.00000 0.00000 92 2S -0.00061 -0.00035 0.00038 0.00000 0.00000 93 2PX -0.00139 -0.00078 0.00099 0.00000 0.00000 94 2PY 0.00006 -0.00002 0.00136 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00192 0.00008 96 3S -0.00205 -0.00057 0.00007 0.00000 0.00000 97 3PX -0.00138 -0.00060 0.00006 0.00000 0.00000 98 3PY -0.00013 0.00001 0.00026 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00129 0.00004 100 4XX -0.00005 -0.00006 -0.00007 0.00000 0.00000 101 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 102 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 103 4XY -0.00001 -0.00001 -0.00022 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00002 105 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 106 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 0.00000 0.00003 0.00000 0.00000 108 2PX 0.00002 0.00000 0.00005 0.00000 0.00000 109 2PY 0.00003 0.00000 0.00009 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 111 3S 0.00010 0.00000 0.00020 0.00000 0.00000 112 3PX -0.00010 -0.00003 0.00009 0.00000 0.00000 113 3PY 0.00026 0.00001 0.00015 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00022 -0.00003 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 123 10 H 1S 0.00000 0.00000 0.00004 0.00000 0.00000 124 2S -0.00003 0.00008 0.00023 0.00000 0.00000 125 11 H 1S 0.00581 -0.00073 0.00164 0.00000 0.00000 126 2S 0.00544 -0.00080 0.00036 0.00000 0.00000 127 12 H 1S -0.00002 0.00000 0.00001 0.00000 0.00000 128 2S -0.00057 0.00008 -0.00006 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S -0.00002 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 C 1S 2.05266 92 2S -0.01392 0.32983 93 2PX 0.00000 0.00000 0.42489 94 2PY 0.00000 0.00000 0.00000 0.41816 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.32777 96 3S -0.03113 0.21066 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.07035 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.07316 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.12561 100 4XX -0.00145 -0.00063 0.00000 0.00000 0.00000 101 4YY -0.00148 -0.00014 0.00000 0.00000 0.00000 102 4ZZ -0.00088 -0.01155 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00000 -0.00052 -0.00027 -0.00249 0.00000 107 2S -0.00053 0.01092 0.00464 0.03819 0.00000 108 2PX -0.00030 0.00431 -0.00109 0.01290 0.00000 109 2PY -0.00241 0.03672 0.01291 0.07564 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.02071 111 3S 0.00060 0.00495 -0.00057 0.02554 0.00000 112 3PX 0.00008 0.00218 0.00525 0.00018 0.00000 113 3PY -0.00143 0.01819 0.00768 0.01277 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03069 115 4XX 0.00001 -0.00048 0.00004 -0.00087 0.00000 116 4YY -0.00020 0.00256 0.00111 -0.00019 0.00000 117 4ZZ 0.00000 -0.00033 -0.00004 -0.00069 0.00000 118 4XY -0.00007 0.00083 0.00059 0.00179 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00019 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00171 121 9 H 1S 0.00000 -0.00019 -0.00036 -0.00035 0.00000 122 2S 0.00021 -0.00302 -0.00542 -0.00500 0.00000 123 10 H 1S -0.00200 0.03163 0.04489 0.05477 0.00000 124 2S -0.00133 0.01333 0.02930 0.03482 0.00000 125 11 H 1S 0.00000 -0.00019 -0.00046 -0.00026 0.00000 126 2S 0.00023 -0.00321 -0.00637 -0.00410 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00016 0.00055 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 0.23632 97 3PX 0.00000 0.04032 98 3PY 0.00000 0.00000 0.04817 99 3PZ 0.00000 0.00000 0.00000 0.14972 100 4XX -0.00005 0.00000 0.00000 0.00000 0.00103 101 4YY 0.00028 0.00000 0.00000 0.00000 -0.00017 102 4ZZ -0.00735 0.00000 0.00000 0.00000 0.00004 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00016 -0.00036 -0.00122 0.00000 0.00001 107 2S 0.00917 0.00210 0.02063 0.00000 -0.00056 108 2PX 0.00519 0.00179 0.00283 0.00000 0.00004 109 2PY 0.02883 0.00535 0.01154 0.00000 -0.00131 110 2PZ 0.00000 0.00000 0.00000 0.02997 0.00000 111 3S -0.01804 -0.00134 0.00580 0.00000 -0.00113 112 3PX 0.00083 0.00581 -0.00219 0.00000 -0.00018 113 3PY 0.01298 0.00372 0.00067 0.00000 -0.00137 114 3PZ 0.00000 0.00000 0.00000 0.04744 0.00000 115 4XX -0.00151 -0.00025 -0.00075 0.00000 0.00003 116 4YY 0.00305 0.00045 -0.00006 0.00000 -0.00005 117 4ZZ -0.00058 -0.00002 -0.00059 0.00000 0.00001 118 4XY 0.00024 0.00014 0.00010 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00010 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00120 0.00000 121 9 H 1S -0.00334 -0.00047 -0.00116 0.00000 0.00005 122 2S -0.01189 -0.00421 -0.00616 0.00000 0.00065 123 10 H 1S 0.03674 0.02047 0.02485 0.00000 0.00047 124 2S 0.01988 0.01928 0.02196 0.00000 0.00069 125 11 H 1S -0.00410 -0.00185 0.00000 0.00000 -0.00001 126 2S -0.01394 -0.00726 -0.00225 0.00000 -0.00048 127 12 H 1S 0.00010 0.00024 -0.00003 0.00000 0.00000 128 2S 0.00143 0.00283 -0.00024 0.00000 -0.00001 129 13 H 1S 0.00001 -0.00001 0.00000 0.00000 0.00000 130 2S 0.00004 -0.00003 -0.00001 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00006 0.00003 -0.00011 -0.00002 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00006 0.00003 -0.00011 -0.00002 0.00000 101 102 103 104 105 101 4YY 0.00109 102 4ZZ 0.00003 0.00094 103 4XY 0.00000 0.00000 0.00174 104 4XZ 0.00000 0.00000 0.00000 0.00056 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 106 8 C 1S -0.00020 0.00000 -0.00008 0.00000 0.00000 107 2S 0.00272 -0.00034 0.00083 0.00000 0.00000 108 2PX 0.00148 -0.00011 0.00057 0.00000 0.00000 109 2PY 0.00092 -0.00072 0.00147 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00030 0.00194 111 3S 0.00236 -0.00042 0.00042 0.00000 0.00000 112 3PX 0.00019 -0.00008 0.00034 0.00000 0.00000 113 3PY 0.00064 -0.00055 0.00011 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00026 0.00141 115 4XX -0.00010 0.00001 -0.00001 0.00000 0.00000 116 4YY 0.00011 -0.00005 -0.00015 0.00000 0.00000 117 4ZZ -0.00005 0.00002 -0.00002 0.00000 0.00000 118 4XY -0.00011 -0.00002 -0.00009 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 120 4YZ 0.00000 0.00000 0.00000 -0.00004 -0.00002 121 9 H 1S -0.00003 0.00000 0.00009 0.00000 0.00000 122 2S -0.00058 0.00008 0.00029 0.00000 0.00000 123 10 H 1S 0.00123 -0.00072 0.00463 0.00000 0.00000 124 2S 0.00150 -0.00078 0.00101 0.00000 0.00000 125 11 H 1S 0.00003 0.00000 0.00010 0.00000 0.00000 126 2S 0.00051 0.00009 0.00037 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 8 C 1S 2.05217 107 2S -0.01335 0.32266 108 2PX 0.00000 0.00000 0.41653 109 2PY 0.00000 0.00000 0.00000 0.41402 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.35579 111 3S -0.03209 0.21488 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.07361 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.08356 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.14691 115 4XX -0.00163 0.00195 0.00000 0.00000 0.00000 116 4YY -0.00136 -0.00195 0.00000 0.00000 0.00000 117 4ZZ -0.00089 -0.01137 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S -0.00203 0.03158 0.09633 0.00336 0.00000 122 2S -0.00126 0.01206 0.06074 0.00219 0.00000 123 10 H 1S 0.00000 -0.00021 -0.00001 -0.00072 0.00000 124 2S 0.00024 -0.00348 -0.00018 -0.00967 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00014 0.00014 0.00035 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00013 0.00036 0.00018 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00001 0.00001 0.00003 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 -0.00020 0.00012 0.00052 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 -0.00020 0.00012 0.00052 111 112 113 114 115 111 3S 0.30545 112 3PX 0.00000 0.06773 113 3PY 0.00000 0.00000 0.06390 114 3PZ 0.00000 0.00000 0.00000 0.19046 115 4XX 0.00277 0.00000 0.00000 0.00000 0.00163 116 4YY -0.00272 0.00000 0.00000 0.00000 -0.00025 117 4ZZ -0.00749 0.00000 0.00000 0.00000 -0.00003 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.03915 0.04165 0.00197 0.00000 0.00673 122 2S 0.02626 0.03213 0.00163 0.00000 0.00601 123 10 H 1S -0.00369 0.00001 -0.00173 0.00000 -0.00001 124 2S -0.01185 -0.00015 -0.00918 0.00000 -0.00022 125 11 H 1S 0.00010 0.00001 0.00025 0.00000 0.00000 126 2S 0.00137 0.00010 0.00263 0.00000 -0.00001 127 12 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 128 2S 0.00015 0.00030 0.00003 0.00000 0.00000 129 13 H 1S 0.00012 0.00017 0.00013 0.00000 0.00000 130 2S 0.00232 0.00268 0.00150 0.00000 -0.00003 131 14 H 1S 0.00000 0.00001 -0.00001 0.00000 0.00000 132 2S -0.00006 0.00021 0.00006 0.00000 0.00000 133 15 H 1S 0.00020 -0.00063 0.00034 0.00024 0.00000 134 2S 0.00244 -0.00258 0.00106 0.00321 -0.00001 135 16 H 1S 0.00020 -0.00063 0.00034 0.00024 0.00000 136 2S 0.00244 -0.00258 0.00106 0.00321 -0.00001 116 117 118 119 120 116 4YY 0.00100 117 4ZZ 0.00009 0.00093 118 4XY 0.00000 0.00000 0.00120 119 4XZ 0.00000 0.00000 0.00000 0.00027 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 121 9 H 1S -0.00115 -0.00072 0.00068 0.00000 0.00000 122 2S -0.00302 -0.00070 0.00015 0.00000 0.00000 123 10 H 1S 0.00011 0.00000 0.00002 0.00000 0.00000 124 2S 0.00057 0.00008 0.00011 0.00000 0.00000 125 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00001 0.00000 0.00000 0.00000 0.00000 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00001 0.00000 0.00000 0.00000 0.00001 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00001 0.00000 0.00000 0.00000 0.00001 121 122 123 124 125 121 9 H 1S 0.21740 122 2S 0.11207 0.15812 123 10 H 1S -0.00002 -0.00086 0.21763 124 2S -0.00093 -0.00407 0.11333 0.15562 125 11 H 1S 0.00000 0.00000 -0.00001 -0.00084 0.21716 126 2S 0.00000 -0.00017 -0.00081 -0.00392 0.11407 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 128 2S 0.00000 0.00001 0.00000 -0.00020 -0.00081 129 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 -0.00016 0.00000 0.00002 0.00000 131 14 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 132 2S 0.00002 -0.00010 0.00000 0.00000 0.00000 133 15 H 1S -0.00001 0.00037 0.00000 0.00000 0.00000 134 2S -0.00021 0.00163 0.00000 0.00000 0.00000 135 16 H 1S -0.00001 0.00037 0.00000 0.00000 0.00000 136 2S -0.00021 0.00163 0.00000 0.00000 0.00000 126 127 128 129 130 126 2S 0.15819 127 12 H 1S -0.00081 0.21761 128 2S -0.00393 0.11320 0.15575 129 13 H 1S 0.00000 -0.00001 -0.00090 0.21574 130 2S -0.00015 -0.00089 -0.00470 0.11040 0.15773 131 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00003 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00003 131 132 133 134 135 131 14 H 1S 0.21585 132 2S 0.10132 0.12127 133 15 H 1S -0.00047 -0.00641 0.21646 134 2S -0.00695 -0.01822 0.11121 0.16345 135 16 H 1S -0.00047 -0.00641 -0.00054 -0.00902 0.21646 136 2S -0.00695 -0.01822 -0.00902 -0.03154 0.11121 136 136 2S 0.16345 Gross orbital populations: 1 1 1 C 1S 1.99180 2 2S 0.68795 3 2PX 0.58167 4 2PY 0.74352 5 2PZ 0.74897 6 3S 0.57859 7 3PX 0.15887 8 3PY 0.33879 9 3PZ 0.33111 10 4XX 0.00716 11 4YY 0.00930 12 4ZZ 0.00494 13 4XY 0.00946 14 4XZ 0.01829 15 4YZ 0.00369 16 2 O 1S 1.99216 17 2S 0.89013 18 2PX 0.90448 19 2PY 0.90739 20 2PZ 1.11731 21 3S 1.02451 22 3PX 0.47126 23 3PY 0.50224 24 3PZ 0.68675 25 4XX 0.00561 26 4YY 0.00639 27 4ZZ -0.01550 28 4XY 0.00557 29 4XZ 0.00353 30 4YZ 0.00479 31 3 C 1S 1.99203 32 2S 0.71894 33 2PX 0.78882 34 2PY 0.64601 35 2PZ 0.58915 36 3S 0.39007 37 3PX 0.07025 38 3PY 0.02995 39 3PZ 0.37083 40 4XX 0.00245 41 4YY 0.01144 42 4ZZ -0.02601 43 4XY 0.01976 44 4XZ 0.00704 45 4YZ 0.01534 46 4 C 1S 1.99186 47 2S 0.70678 48 2PX 0.74088 49 2PY 0.76268 50 2PZ 0.59149 51 3S 0.51956 52 3PX 0.21148 53 3PY 0.19045 54 3PZ 0.44758 55 4XX 0.00439 56 4YY 0.00814 57 4ZZ -0.02436 58 4XY 0.01274 59 4XZ 0.00406 60 4YZ 0.00383 61 5 C 1S 1.99189 62 2S 0.71141 63 2PX 0.75235 64 2PY 0.76134 65 2PZ 0.55898 66 3S 0.52081 67 3PX 0.22930 68 3PY 0.17267 69 3PZ 0.42431 70 4XX 0.01387 71 4YY 0.00080 72 4ZZ -0.02466 73 4XY 0.01095 74 4XZ 0.00208 75 4YZ 0.00692 76 6 C 1S 1.99185 77 2S 0.70696 78 2PX 0.75493 79 2PY 0.74702 80 2PZ 0.58305 81 3S 0.50735 82 3PX 0.17678 83 3PY 0.21313 84 3PZ 0.44333 85 4XX 0.00093 86 4YY 0.01274 87 4ZZ -0.02432 88 4XY 0.01207 89 4XZ 0.00549 90 4YZ 0.00237 91 7 C 1S 1.99189 92 2S 0.71137 93 2PX 0.76078 94 2PY 0.75001 95 2PZ 0.56041 96 3S 0.52004 97 3PX 0.19395 98 3PY 0.21474 99 3PZ 0.42366 100 4XX 0.00480 101 4YY 0.00604 102 4ZZ -0.02468 103 4XY 0.01472 104 4XZ 0.00478 105 4YZ 0.00425 106 8 C 1S 1.99183 107 2S 0.70279 108 2PX 0.74375 109 2PY 0.75244 110 2PZ 0.60253 111 3S 0.50232 112 3PX 0.20207 113 3PY 0.21464 114 3PZ 0.47428 115 4XX 0.01308 116 4YY 0.00133 117 4ZZ -0.02448 118 4XY 0.01154 119 4XZ 0.00211 120 4YZ 0.00573 121 9 H 1S 0.53327 122 2S 0.33755 123 10 H 1S 0.53390 124 2S 0.33801 125 11 H 1S 0.53342 126 2S 0.34216 127 12 H 1S 0.53374 128 2S 0.33709 129 13 H 1S 0.53007 130 2S 0.33378 131 14 H 1S 0.53159 132 2S 0.29975 133 15 H 1S 0.53173 134 2S 0.31724 135 16 H 1S 0.53173 136 2S 0.31724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892576 0.249650 -0.042998 0.004215 -0.000134 0.000006 2 O 0.249650 8.200649 0.278352 -0.054265 0.003058 0.000191 3 C -0.042998 0.278352 4.503957 0.541524 -0.012634 -0.039311 4 C 0.004215 -0.054265 0.541524 4.971483 0.541692 -0.037863 5 C -0.000134 0.003058 -0.012634 0.541692 4.848871 0.541785 6 C 0.000006 0.000191 -0.039311 -0.037863 0.541785 4.863856 7 C 0.000286 0.003833 0.001570 -0.037746 -0.026198 0.558136 8 C -0.006569 -0.061644 0.477709 -0.071509 -0.040209 -0.037159 9 H 0.006246 -0.008004 -0.046966 0.004664 0.000498 0.004497 10 H -0.000008 -0.000051 0.003191 0.000777 0.004703 -0.041634 11 H 0.000000 0.000002 0.000617 0.004611 -0.043589 0.360026 12 H 0.000003 -0.000060 0.004313 -0.041324 0.358733 -0.043868 13 H -0.000213 -0.000024 -0.037773 0.345302 -0.043552 0.005042 14 H 0.386166 -0.033722 0.003221 -0.000118 0.000003 0.000000 15 H 0.362429 -0.035671 -0.004349 0.000046 0.000000 -0.000007 16 H 0.362429 -0.035671 -0.004349 0.000046 0.000000 -0.000007 7 8 9 10 11 12 1 C 0.000286 -0.006569 0.006246 -0.000008 0.000000 0.000003 2 O 0.003833 -0.061644 -0.008004 -0.000051 0.000002 -0.000060 3 C 0.001570 0.477709 -0.046966 0.003191 0.000617 0.004313 4 C -0.037746 -0.071509 0.004664 0.000777 0.004611 -0.041324 5 C -0.026198 -0.040209 0.000498 0.004703 -0.043589 0.358733 6 C 0.558136 -0.037159 0.004497 -0.041634 0.360026 -0.043868 7 C 4.856421 0.503079 -0.040788 0.356617 -0.043164 0.005010 8 C 0.503079 5.095668 0.353736 -0.039958 0.005066 0.000507 9 H -0.040788 0.353736 0.599659 -0.005872 -0.000171 0.000015 10 H 0.356617 -0.039958 -0.005872 0.599908 -0.005585 -0.000202 11 H -0.043164 0.005066 -0.000171 -0.005585 0.603475 -0.005552 12 H 0.005010 0.000507 0.000015 -0.000202 -0.005552 0.599758 13 H -0.000001 0.007565 -0.000162 0.000015 -0.000154 -0.006499 14 H 0.000001 0.000261 -0.000096 0.000000 0.000000 0.000000 15 H -0.000154 0.004704 0.001785 0.000003 0.000000 0.000000 16 H -0.000154 0.004704 0.001785 0.000003 0.000000 0.000000 13 14 15 16 1 C -0.000213 0.386166 0.362429 0.362429 2 O -0.000024 -0.033722 -0.035671 -0.035671 3 C -0.037773 0.003221 -0.004349 -0.004349 4 C 0.345302 -0.000118 0.000046 0.000046 5 C -0.043552 0.000003 0.000000 0.000000 6 C 0.005042 0.000000 -0.000007 -0.000007 7 C -0.000001 0.000001 -0.000154 -0.000154 8 C 0.007565 0.000261 0.004704 0.004704 9 H -0.000162 -0.000096 0.001785 0.001785 10 H 0.000015 0.000000 0.000003 0.000003 11 H -0.000154 0.000000 0.000000 0.000000 12 H -0.006499 0.000000 0.000000 0.000000 13 H 0.594276 -0.000031 0.000030 0.000030 14 H -0.000031 0.539750 -0.032045 -0.032045 15 H 0.000030 -0.032045 0.602320 -0.050125 16 H 0.000030 -0.032045 -0.050125 0.602320 Mulliken charges: 1 1 C -0.214081 2 O -0.506621 3 C 0.373928 4 C -0.171533 5 C -0.133028 6 C -0.133689 7 C -0.136746 8 C -0.195952 9 H 0.129176 10 H 0.128095 11 H 0.124419 12 H 0.129167 13 H 0.136149 14 H 0.168652 15 H 0.151033 16 H 0.151033 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.256637 2 O -0.506621 3 C 0.373928 4 C -0.035385 5 C -0.003862 6 C -0.009270 7 C -0.008652 8 C -0.066776 Electronic spatial extent (au): = 980.9736 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3047 Y= 0.1118 Z= 0.0000 Tot= 1.3095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3852 YY= -43.4870 ZZ= -50.0067 XY= 3.1385 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2411 YY= 1.1393 ZZ= -5.3804 XY= 3.1385 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9792 YYY= 6.3282 ZZZ= 0.0000 XYY= 8.0395 XXY= 6.9234 XXZ= 0.0000 XZZ= 3.1824 YZZ= 6.6641 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -456.8935 YYYY= -701.5190 ZZZZ= -56.8952 XXXY= -119.8636 XXXZ= 0.0000 YYYX= -106.2283 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0199 XXZZ= -95.7421 YYZZ= -144.4318 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -44.9650 N-N= 3.451976957214D+02 E-N=-1.496081281181D+03 KE= 3.434761145239D+02 Symmetry A' KE= 3.304675522878D+02 Symmetry A" KE= 1.300856223607D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.174693 29.024097 2 O -10.243272 15.884788 3 O -10.239529 15.884258 4 O -10.187545 15.879590 5 O -10.186255 15.879793 6 O -10.184134 15.880683 7 O -10.180015 15.880120 8 O -10.178977 15.881100 9 O -1.060393 2.519438 10 O -0.843603 1.534267 11 O -0.751510 1.646788 12 O -0.739810 1.627918 13 O -0.691251 1.636504 14 O -0.604155 1.458469 15 O -0.585550 1.594837 16 O -0.531643 1.292755 17 O -0.481025 1.429861 18 O -0.472920 1.430865 19 O -0.465899 1.236939 20 O -0.442409 1.237834 21 O -0.418568 1.292579 22 O -0.408774 1.406337 23 O -0.372408 1.091842 24 O -0.362398 1.503002 25 O -0.352780 1.557988 26 O -0.322223 1.869905 27 O -0.314897 1.519785 28 O -0.246054 1.119898 29 O -0.215153 1.535816 30 V 0.004021 1.349078 31 V 0.017988 1.527725 32 V 0.091416 1.087065 33 V 0.108235 1.065545 34 V 0.132530 1.702190 35 V 0.148744 1.027929 36 V 0.156814 1.002987 37 V 0.166435 1.161246 38 V 0.168946 1.262931 39 V 0.173637 1.650282 40 V 0.191102 1.165656 41 V 0.202147 1.246788 42 V 0.256980 2.291458 43 V 0.304711 1.609102 44 V 0.308515 1.547830 45 V 0.343893 1.723970 46 V 0.362037 1.935456 47 V 0.468849 1.616946 48 V 0.505178 2.266660 49 V 0.523644 1.940670 50 V 0.524163 2.341167 51 V 0.554991 1.798131 52 V 0.555673 1.732863 53 V 0.581074 2.504819 54 V 0.596611 2.267746 55 V 0.603916 2.044162 56 V 0.609562 2.559938 57 V 0.618296 2.004466 58 V 0.618970 2.066026 59 V 0.623924 2.130817 60 V 0.641181 2.321436 61 V 0.669333 2.219312 62 V 0.685774 2.191092 63 V 0.745383 2.321172 64 V 0.760228 2.195381 65 V 0.836542 2.787781 66 V 0.843149 2.780327 67 V 0.847314 2.773717 68 V 0.852667 2.565749 69 V 0.858866 2.547503 70 V 0.870214 2.579019 71 V 0.913239 2.613504 72 V 0.922268 2.552577 73 V 0.939700 2.606371 74 V 0.949662 2.715335 75 V 0.969512 2.347256 76 V 1.027874 2.493664 77 V 1.048628 3.401662 78 V 1.049685 2.432623 79 V 1.099780 2.206181 80 V 1.108488 2.455734 81 V 1.177423 2.392180 82 V 1.208412 2.396250 83 V 1.256031 2.401640 84 V 1.291931 2.457877 85 V 1.327201 2.882267 86 V 1.368772 2.530819 87 V 1.425965 2.598202 88 V 1.444974 2.602117 89 V 1.458986 2.599150 90 V 1.461377 2.571934 91 V 1.496012 2.669792 92 V 1.517252 2.688888 93 V 1.528648 2.681860 94 V 1.687850 2.929069 95 V 1.766897 3.031527 96 V 1.821851 3.160769 97 V 1.832073 3.289893 98 V 1.876678 3.102770 99 V 1.897687 3.145096 100 V 1.961820 3.145953 101 V 1.969938 3.563523 102 V 1.981126 3.496758 103 V 2.017985 3.572127 104 V 2.070839 3.745044 105 V 2.088860 3.854637 106 V 2.103395 3.386018 107 V 2.141624 3.569408 108 V 2.154545 3.367261 109 V 2.157323 3.567827 110 V 2.235298 3.449762 111 V 2.243315 3.674584 112 V 2.274604 3.534132 113 V 2.313753 3.559529 114 V 2.354300 3.849751 115 V 2.370077 3.621656 116 V 2.517743 4.129994 117 V 2.546020 3.822257 118 V 2.594472 4.060809 119 V 2.626320 4.379405 120 V 2.665168 4.478578 121 V 2.672831 3.952375 122 V 2.732327 4.523038 123 V 2.746459 4.499429 124 V 2.787630 4.473504 125 V 2.888892 4.713609 126 V 2.988649 4.804765 127 V 3.172175 5.018645 128 V 3.426885 5.260281 129 V 4.052732 10.426153 130 V 4.095135 10.207964 131 V 4.120212 10.196989 132 V 4.203169 10.260423 133 V 4.306988 10.511612 134 V 4.344840 10.290604 135 V 4.440125 10.577047 136 V 4.742965 10.559320 Total kinetic energy from orbitals= 3.434761145239D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/44639/Gau-6321.EIn" output file "/scratch/webmo-13362/44639/Gau-6321.EOu" message file "/scratch/webmo-13362/44639/Gau-6321.EMs" fchk file "/scratch/webmo-13362/44639/Gau-6321.EFC" mat. el file "/scratch/webmo-13362/44639/Gau-6321.EUF" Writing Wrt12E file "/scratch/webmo-13362/44639/Gau-6321.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 9316 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C7H8O anisole NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.23951 2 C 1 s Val( 2s) 1.10189 -0.21805 3 C 1 s Ryd( 3s) 0.00127 1.15895 4 C 1 s Ryd( 4s) 0.00003 4.20733 5 C 1 px Val( 2p) 0.77421 -0.04919 6 C 1 px Ryd( 3p) 0.00286 0.53533 7 C 1 py Val( 2p) 1.20329 -0.10306 8 C 1 py Ryd( 3p) 0.00237 0.77729 9 C 1 pz Val( 2p) 1.22271 -0.09928 10 C 1 pz Ryd( 3p) 0.00027 0.59317 11 C 1 dxy Ryd( 3d) 0.00101 1.97076 12 C 1 dxz Ryd( 3d) 0.00205 2.06874 13 C 1 dyz Ryd( 3d) 0.00062 1.87332 14 C 1 dx2y2 Ryd( 3d) 0.00198 2.23216 15 C 1 dz2 Ryd( 3d) 0.00126 2.09160 16 O 2 s Cor( 1s) 2.00000 -19.17466 17 O 2 s Val( 2s) 1.59166 -0.69429 18 O 2 s Ryd( 3s) 0.00075 2.29333 19 O 2 s Ryd( 4s) 0.00004 3.60134 20 O 2 px Val( 2p) 1.53188 -0.28789 21 O 2 px Ryd( 3p) 0.00114 1.43071 22 O 2 py Val( 2p) 1.54566 -0.29293 23 O 2 py Ryd( 3p) 0.00188 1.25252 24 O 2 pz Val( 2p) 1.84097 -0.29969 25 O 2 pz Ryd( 3p) 0.00211 1.06970 26 O 2 dxy Ryd( 3d) 0.00153 2.23308 27 O 2 dxz Ryd( 3d) 0.00092 1.91032 28 O 2 dyz Ryd( 3d) 0.00136 1.93249 29 O 2 dx2y2 Ryd( 3d) 0.00264 2.54737 30 O 2 dz2 Ryd( 3d) 0.00147 2.17200 31 C 3 s Cor( 1s) 2.00000 -10.24324 32 C 3 s Val( 2s) 0.83608 -0.06379 33 C 3 s Ryd( 3s) 0.00106 1.20352 34 C 3 s Ryd( 4s) 0.00013 4.00305 35 C 3 px Val( 2p) 1.06640 -0.01003 36 C 3 px Ryd( 3p) 0.00414 0.96163 37 C 3 py Val( 2p) 0.77978 0.02740 38 C 3 py Ryd( 3p) 0.00778 0.97528 39 C 3 pz Val( 2p) 0.98103 -0.10398 40 C 3 pz Ryd( 3p) 0.00063 0.65730 41 C 3 dxy Ryd( 3d) 0.00131 2.48206 42 C 3 dxz Ryd( 3d) 0.00072 1.93368 43 C 3 dyz Ryd( 3d) 0.00175 2.00054 44 C 3 dx2y2 Ryd( 3d) 0.00168 2.50374 45 C 3 dz2 Ryd( 3d) 0.00054 2.35397 46 C 4 s Cor( 1s) 2.00000 -10.18001 47 C 4 s Val( 2s) 0.96432 -0.08285 48 C 4 s Ryd( 3s) 0.00063 1.23649 49 C 4 s Ryd( 4s) 0.00007 4.09098 50 C 4 px Val( 2p) 1.10859 -0.01519 51 C 4 px Ryd( 3p) 0.00406 0.88595 52 C 4 py Val( 2p) 1.15141 -0.01854 53 C 4 py Ryd( 3p) 0.00524 0.98116 54 C 4 pz Val( 2p) 1.03921 -0.09541 55 C 4 pz Ryd( 3p) 0.00090 0.63365 56 C 4 dxy Ryd( 3d) 0.00090 2.38030 57 C 4 dxz Ryd( 3d) 0.00043 1.88960 58 C 4 dyz Ryd( 3d) 0.00045 1.87207 59 C 4 dx2y2 Ryd( 3d) 0.00083 2.38957 60 C 4 dz2 Ryd( 3d) 0.00077 2.27382 61 C 5 s Cor( 1s) 2.00000 -10.18621 62 C 5 s Val( 2s) 0.96387 -0.08303 63 C 5 s Ryd( 3s) 0.00040 1.27849 64 C 5 s Ryd( 4s) 0.00006 4.01861 65 C 5 px Val( 2p) 1.19326 -0.03645 66 C 5 px Ryd( 3p) 0.00523 1.11269 67 C 5 py Val( 2p) 1.06548 0.01115 68 C 5 py Ryd( 3p) 0.00367 0.71818 69 C 5 pz Val( 2p) 0.98909 -0.09336 70 C 5 pz Ryd( 3p) 0.00058 0.62931 71 C 5 dxy Ryd( 3d) 0.00079 2.38479 72 C 5 dxz Ryd( 3d) 0.00033 1.80831 73 C 5 dyz Ryd( 3d) 0.00064 1.95188 74 C 5 dx2y2 Ryd( 3d) 0.00103 2.37253 75 C 5 dz2 Ryd( 3d) 0.00075 2.25464 76 C 6 s Cor( 1s) 2.00000 -10.17898 77 C 6 s Val( 2s) 0.96210 -0.08019 78 C 6 s Ryd( 3s) 0.00041 1.29492 79 C 6 s Ryd( 4s) 0.00005 4.00680 80 C 6 px Val( 2p) 1.07321 0.00832 81 C 6 px Ryd( 3p) 0.00389 0.74116 82 C 6 py Val( 2p) 1.18327 -0.03059 83 C 6 py Ryd( 3p) 0.00478 1.08012 84 C 6 pz Val( 2p) 1.03549 -0.09226 85 C 6 pz Ryd( 3p) 0.00102 0.63204 86 C 6 dxy Ryd( 3d) 0.00087 2.38159 87 C 6 dxz Ryd( 3d) 0.00049 1.94111 88 C 6 dyz Ryd( 3d) 0.00035 1.82426 89 C 6 dx2y2 Ryd( 3d) 0.00094 2.37239 90 C 6 dz2 Ryd( 3d) 0.00075 2.25370 91 C 7 s Cor( 1s) 2.00000 -10.18750 92 C 7 s Val( 2s) 0.96087 -0.08285 93 C 7 s Ryd( 3s) 0.00051 1.29553 94 C 7 s Ryd( 4s) 0.00006 4.00288 95 C 7 px Val( 2p) 1.12718 -0.01166 96 C 7 px Ryd( 3p) 0.00459 0.90206 97 C 7 py Val( 2p) 1.12771 -0.01567 98 C 7 py Ryd( 3p) 0.00448 0.93334 99 C 7 pz Val( 2p) 0.98991 -0.09429 100 C 7 pz Ryd( 3p) 0.00065 0.62822 101 C 7 dxy Ryd( 3d) 0.00108 2.36930 102 C 7 dxz Ryd( 3d) 0.00050 1.88991 103 C 7 dyz Ryd( 3d) 0.00045 1.87156 104 C 7 dx2y2 Ryd( 3d) 0.00074 2.38934 105 C 7 dz2 Ryd( 3d) 0.00074 2.25548 106 C 8 s Cor( 1s) 2.00000 -10.18414 107 C 8 s Val( 2s) 0.96166 -0.08701 108 C 8 s Ryd( 3s) 0.00048 1.18152 109 C 8 s Ryd( 4s) 0.00008 4.13848 110 C 8 px Val( 2p) 1.19633 -0.04378 111 C 8 px Ryd( 3p) 0.00402 1.11288 112 C 8 py Val( 2p) 1.07920 -0.00497 113 C 8 py Ryd( 3p) 0.00315 0.81717 114 C 8 pz Val( 2p) 1.07690 -0.10327 115 C 8 pz Ryd( 3p) 0.00094 0.63853 116 C 8 dxy Ryd( 3d) 0.00090 2.40406 117 C 8 dxz Ryd( 3d) 0.00037 1.81194 118 C 8 dyz Ryd( 3d) 0.00049 1.93603 119 C 8 dx2y2 Ryd( 3d) 0.00086 2.39231 120 C 8 dz2 Ryd( 3d) 0.00080 2.26840 121 H 9 s Val( 1s) 0.75944 0.10140 122 H 9 s Ryd( 2s) 0.00081 0.65188 123 H 10 s Val( 1s) 0.76009 0.10867 124 H 10 s Ryd( 2s) 0.00083 0.58891 125 H 11 s Val( 1s) 0.76069 0.11200 126 H 11 s Ryd( 2s) 0.00076 0.59030 127 H 12 s Val( 1s) 0.75951 0.11011 128 H 12 s Ryd( 2s) 0.00078 0.59105 129 H 13 s Val( 1s) 0.74987 0.11428 130 H 13 s Ryd( 2s) 0.00118 0.60063 131 H 14 s Val( 1s) 0.77079 0.09010 132 H 14 s Ryd( 2s) 0.00050 0.60705 133 H 15 s Val( 1s) 0.79599 0.06762 134 H 15 s Ryd( 2s) 0.00184 0.66210 135 H 16 s Val( 1s) 0.79599 0.06762 136 H 16 s Ryd( 2s) 0.00184 0.66210 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.31581 2.00000 4.30210 0.01371 6.31581 O 2 -0.52401 2.00000 6.51017 0.01384 8.52401 C 3 0.31697 2.00000 3.66329 0.01974 5.68303 C 4 -0.27780 2.00000 4.26353 0.01427 6.27780 C 5 -0.22520 2.00000 4.21171 0.01349 6.22520 C 6 -0.26762 2.00000 4.25407 0.01355 6.26762 C 7 -0.21947 2.00000 4.20568 0.01379 6.21947 C 8 -0.32617 2.00000 4.31408 0.01209 6.32617 H 9 0.23975 0.00000 0.75944 0.00081 0.76025 H 10 0.23908 0.00000 0.76009 0.00083 0.76092 H 11 0.23855 0.00000 0.76069 0.00076 0.76145 H 12 0.23971 0.00000 0.75951 0.00078 0.76029 H 13 0.24895 0.00000 0.74987 0.00118 0.75105 H 14 0.22871 0.00000 0.77079 0.00050 0.77129 H 15 0.20217 0.00000 0.79599 0.00184 0.79783 H 16 0.20217 0.00000 0.79599 0.00184 0.79783 ==================================================================== * Total * 0.00000 15.99998 41.87699 0.12303 58.00000 Natural Population --------------------------------------------------------- Core 15.99998 ( 99.9999% of 16) Valence 41.87699 ( 99.7071% of 42) Natural Minimal Basis 57.87697 ( 99.7879% of 58) Natural Rydberg Basis 0.12303 ( 0.2121% of 58) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.20)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.59)2p( 4.92)3p( 0.01)3d( 0.01) C 3 [core]2s( 0.84)2p( 2.83)3p( 0.01)3d( 0.01) C 4 [core]2s( 0.96)2p( 3.30)3p( 0.01) C 5 [core]2s( 0.96)2p( 3.25)3p( 0.01) C 6 [core]2s( 0.96)2p( 3.29)3p( 0.01) C 7 [core]2s( 0.96)2p( 3.24)3p( 0.01) C 8 [core]2s( 0.96)2p( 3.35)3p( 0.01) H 9 1s( 0.76) H 10 1s( 0.76) H 11 1s( 0.76) H 12 1s( 0.76) H 13 1s( 0.75) H 14 1s( 0.77) H 15 1s( 0.80) H 16 1s( 0.80) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 54.83712 3.16288 8 17 0 4 3 3 2 2 1.89 54.83712 3.16288 8 17 0 4 3 3 3 2 1.88 54.83712 3.16288 8 17 0 4 3 3 4 2 1.87 54.83712 3.16288 8 17 0 4 3 3 5 2 1.84 54.71067 3.28933 8 16 0 5 3 3 6 2 1.70 55.37651 2.62349 8 17 0 4 2 3 7 2 1.69 55.99107 2.00893 8 18 0 3 1 3 8 2 1.66 56.61888 1.38112 8 19 0 2 0 3 9 2 1.65 56.61888 1.38112 8 19 0 2 0 3 10 2 1.62 56.61888 1.38112 8 19 0 2 0 3 11 2 1.66 56.61888 1.38112 8 19 0 2 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 15.99998 (100.000% of 16) Valence Lewis 40.61890 ( 96.712% of 42) ================== ============================= Total Lewis 56.61888 ( 97.619% of 58) ----------------------------------------------------- Valence non-Lewis 1.30565 ( 2.251% of 58) Rydberg non-Lewis 0.07547 ( 0.130% of 58) ================== ============================= Total non-Lewis 1.38112 ( 2.381% of 58) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.96381) LP ( 1) O 2 s( 38.96%)p 1.56( 60.96%)d 0.00( 0.08%) 0.0000 0.6242 0.0049 -0.0011 -0.5394 0.0023 0.5645 -0.0044 0.0000 0.0000 0.0256 0.0000 0.0000 0.0017 0.0105 10. (1.84298) LP ( 2) O 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0015 0.0000 0.0209 -0.0255 0.0000 0.0000 11. (1.99274) BD ( 1) C 1- O 2 ( 31.94%) 0.5651* C 1 s( 20.60%)p 3.84( 79.16%)d 0.01( 0.24%) 0.0000 0.4528 -0.0315 0.0010 -0.8498 -0.0487 -0.2585 0.0177 0.0000 0.0000 0.0239 0.0000 0.0000 0.0343 -0.0252 ( 68.06%) 0.8250* O 2 s( 28.06%)p 2.56( 71.80%)d 0.00( 0.14%) 0.0000 0.5296 -0.0093 0.0008 0.8228 -0.0008 0.2014 0.0230 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0300 -0.0217 12. (1.99095) BD ( 1) C 1- H 14 ( 61.52%) 0.7844* C 1 s( 26.09%)p 2.83( 73.81%)d 0.00( 0.10%) 0.0000 0.5108 -0.0061 0.0009 0.0103 -0.0035 0.8589 -0.0140 0.0000 0.0000 -0.0012 0.0000 0.0000 -0.0278 -0.0141 ( 38.48%) 0.6203* H 14 s(100.00%) 1.0000 0.0008 13. (1.99600) BD ( 1) C 1- H 15 ( 60.74%) 0.7794* C 1 s( 26.68%)p 2.74( 73.22%)d 0.00( 0.10%) 0.0000 0.5164 0.0106 -0.0006 0.3686 0.0074 -0.3108 0.0177 0.7067 0.0003 -0.0094 0.0201 -0.0153 0.0008 0.0160 ( 39.26%) 0.6266* H 15 s(100.00%) 1.0000 0.0048 14. (1.99600) BD ( 1) C 1- H 16 ( 60.74%) 0.7794* C 1 s( 26.68%)p 2.74( 73.22%)d 0.00( 0.10%) 0.0000 0.5164 0.0106 -0.0006 0.3686 0.0074 -0.3108 0.0177 -0.7067 -0.0003 -0.0094 -0.0201 0.0153 0.0008 0.0160 ( 39.26%) 0.6266* H 16 s(100.00%) 1.0000 0.0048 15. (1.99151) BD ( 1) O 2- C 3 ( 67.46%) 0.8213* O 2 s( 32.94%)p 2.03( 66.92%)d 0.00( 0.14%) 0.0000 0.5739 -0.0005 0.0014 -0.1731 -0.0057 -0.7995 -0.0020 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0311 -0.0209 ( 32.54%) 0.5704* C 3 s( 25.18%)p 2.96( 74.64%)d 0.01( 0.19%) 0.0000 0.5013 -0.0212 0.0037 0.2466 -0.0136 0.8269 0.0402 0.0000 0.0000 0.0192 0.0000 0.0000 -0.0320 -0.0215 16. (1.97547) BD ( 1) C 3- C 4 ( 50.67%) 0.7118* C 3 s( 36.52%)p 1.74( 63.43%)d 0.00( 0.05%) 0.0000 0.6043 0.0018 -0.0011 -0.7844 0.0038 -0.1337 0.0348 0.0000 0.0000 0.0039 0.0000 0.0000 0.0190 -0.0112 ( 49.33%) 0.7024* C 4 s( 34.27%)p 1.92( 65.65%)d 0.00( 0.07%) 0.0000 0.5854 -0.0059 0.0022 0.7880 0.0064 0.1861 0.0310 0.0000 0.0000 0.0078 0.0000 0.0000 0.0191 -0.0171 17. (1.98117) BD ( 1) C 3- C 8 ( 50.15%) 0.7082* C 3 s( 38.09%)p 1.62( 61.86%)d 0.00( 0.05%) 0.0000 0.6171 0.0092 -0.0006 0.5685 0.0067 -0.5435 0.0067 0.0000 0.0000 -0.0191 0.0000 0.0000 0.0012 -0.0113 ( 49.85%) 0.7060* C 8 s( 34.37%)p 1.91( 65.55%)d 0.00( 0.07%) 0.0000 0.5863 -0.0039 -0.0028 -0.5102 0.0104 0.6282 0.0216 0.0000 0.0000 -0.0208 0.0000 0.0000 -0.0029 -0.0171 18. (1.66610) BD ( 2) C 3- C 8 ( 46.22%) 0.6798* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0144 0.0000 0.0066 -0.0206 0.0000 0.0000 ( 53.78%) 0.7334* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0132 0.0000 -0.0194 0.0066 0.0000 0.0000 19. (1.97811) BD ( 1) C 4- C 5 ( 50.25%) 0.7089* C 4 s( 36.34%)p 1.75( 63.60%)d 0.00( 0.06%) 0.0000 0.6027 -0.0118 0.0003 -0.2704 -0.0373 -0.7493 -0.0058 0.0000 0.0000 0.0085 0.0000 0.0000 -0.0165 -0.0156 ( 49.75%) 0.7053* C 5 s( 35.54%)p 1.81( 64.40%)d 0.00( 0.06%) 0.0000 0.5961 -0.0071 0.0013 0.2339 -0.0272 0.7668 0.0234 0.0000 0.0000 0.0131 0.0000 0.0000 -0.0146 -0.0161 20. (1.70572) BD ( 2) C 4- C 5 ( 51.82%) 0.7198* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0149 0.0000 0.0062 -0.0203 0.0000 0.0000 ( 48.18%) 0.6941* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0158 0.0000 0.0151 0.0157 0.0000 0.0000 21. (1.98052) BD ( 1) C 4- H 13 ( 62.52%) 0.7907* C 4 s( 29.31%)p 2.41( 70.63%)d 0.00( 0.07%) 0.0000 0.5412 0.0141 -0.0022 -0.5514 0.0042 0.6341 -0.0105 0.0000 0.0000 -0.0207 0.0000 0.0000 -0.0048 -0.0157 ( 37.48%) 0.6122* H 13 s(100.00%) 1.0000 0.0016 22. (1.98082) BD ( 1) C 5- C 6 ( 50.16%) 0.7083* C 5 s( 35.57%)p 1.81( 64.37%)d 0.00( 0.06%) 0.0000 0.5964 -0.0077 0.0010 0.5095 -0.0152 -0.6186 -0.0332 0.0000 0.0000 -0.0192 0.0000 0.0000 -0.0009 -0.0157 ( 49.84%) 0.7060* C 6 s( 35.15%)p 1.84( 64.79%)d 0.00( 0.06%) 0.0000 0.5928 -0.0082 0.0006 -0.5505 -0.0362 0.5860 -0.0094 0.0000 0.0000 -0.0190 0.0000 0.0000 -0.0044 -0.0160 23. (1.98312) BD ( 1) C 5- H 12 ( 62.08%) 0.7879* C 5 s( 28.80%)p 2.47( 71.12%)d 0.00( 0.08%) 0.0000 0.5365 0.0124 -0.0018 -0.8271 0.0112 -0.1644 0.0021 0.0000 0.0000 0.0083 0.0000 0.0000 0.0209 -0.0160 ( 37.92%) 0.6158* H 12 s(100.00%) 1.0000 0.0011 24. (1.98101) BD ( 1) C 6- C 7 ( 49.79%) 0.7056* C 6 s( 35.42%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5951 -0.0080 0.0007 0.7899 0.0224 0.1409 -0.0295 0.0000 0.0000 0.0098 0.0000 0.0000 0.0170 -0.0160 ( 50.21%) 0.7086* C 7 s( 35.95%)p 1.78( 63.99%)d 0.00( 0.06%) 0.0000 0.5995 -0.0075 0.0012 -0.7766 -0.0086 -0.1882 -0.0366 0.0000 0.0000 0.0064 0.0000 0.0000 0.0181 -0.0156 25. (1.69004) BD ( 2) C 6- C 7 ( 51.69%) 0.7190* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0175 0.0000 0.0147 0.0139 0.0000 0.0000 ( 48.31%) 0.6950* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0161 0.0000 -0.0203 0.0052 0.0000 0.0000 26. (1.98359) BD ( 1) C 6- H 11 ( 62.03%) 0.7876* C 6 s( 29.34%)p 2.41( 70.58%)d 0.00( 0.07%) 0.0000 0.5415 0.0133 -0.0010 -0.2656 0.0035 -0.7970 0.0097 0.0000 0.0000 0.0132 0.0000 0.0000 -0.0178 -0.0159 ( 37.97%) 0.6162* H 11 s(100.00%) 1.0000 0.0010 27. (1.97621) BD ( 1) C 7- C 8 ( 49.43%) 0.7030* C 7 s( 35.26%)p 1.83( 64.67%)d 0.00( 0.06%) 0.0000 0.5937 -0.0091 0.0005 0.2749 0.0371 0.7548 0.0050 0.0000 0.0000 0.0104 0.0000 0.0000 -0.0163 -0.0161 ( 50.57%) 0.7111* C 8 s( 36.24%)p 1.76( 63.70%)d 0.00( 0.06%) 0.0000 0.6019 -0.0113 -0.0006 -0.2437 0.0234 -0.7593 -0.0242 0.0000 0.0000 0.0133 0.0000 0.0000 -0.0123 -0.0161 28. (1.98292) BD ( 1) C 7- H 10 ( 62.05%) 0.7877* C 7 s( 28.71%)p 2.48( 71.21%)d 0.00( 0.08%) 0.0000 0.5357 0.0137 -0.0013 0.5650 -0.0102 -0.6266 0.0091 0.0000 0.0000 -0.0225 0.0000 0.0000 -0.0020 -0.0160 ( 37.95%) 0.6160* H 10 s(100.00%) 1.0000 0.0011 29. (1.98012) BD ( 1) C 8- H 9 ( 62.05%) 0.7877* C 8 s( 29.30%)p 2.41( 70.63%)d 0.00( 0.07%) 0.0000 0.5411 0.0121 0.0030 0.8240 -0.0039 0.1647 -0.0134 0.0000 0.0000 0.0087 0.0000 0.0000 0.0199 -0.0162 ( 37.95%) 0.6160* H 9 s(100.00%) 1.0000 0.0009 ---------------- non-Lewis ---------------------------------------------------- 30. (0.00772) BD*( 1) C 1- O 2 ( 68.06%) 0.8250* C 1 s( 20.60%)p 3.84( 79.16%)d 0.01( 0.24%) 0.0000 0.4528 -0.0315 0.0010 -0.8498 -0.0487 -0.2585 0.0177 0.0000 0.0000 0.0239 0.0000 0.0000 0.0343 -0.0252 ( 31.94%) -0.5651* O 2 s( 28.06%)p 2.56( 71.80%)d 0.00( 0.14%) 0.0000 0.5296 -0.0093 0.0008 0.8228 -0.0008 0.2014 0.0230 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0300 -0.0217 31. (0.00774) BD*( 1) C 1- H 14 ( 38.48%) 0.6203* C 1 s( 26.09%)p 2.83( 73.81%)d 0.00( 0.10%) 0.0000 -0.5108 0.0061 -0.0009 -0.0103 0.0035 -0.8589 0.0140 0.0000 0.0000 0.0012 0.0000 0.0000 0.0278 0.0141 ( 61.52%) -0.7844* H 14 s(100.00%) -1.0000 -0.0008 32. (0.02039) BD*( 1) C 1- H 15 ( 39.26%) 0.6266* C 1 s( 26.68%)p 2.74( 73.22%)d 0.00( 0.10%) 0.0000 -0.5164 -0.0106 0.0006 -0.3686 -0.0074 0.3108 -0.0177 -0.7067 -0.0003 0.0094 -0.0201 0.0153 -0.0008 -0.0160 ( 60.74%) -0.7794* H 15 s(100.00%) -1.0000 -0.0048 33. (0.02039) BD*( 1) C 1- H 16 ( 39.26%) 0.6266* C 1 s( 26.68%)p 2.74( 73.22%)d 0.00( 0.10%) 0.0000 -0.5164 -0.0106 0.0006 -0.3686 -0.0074 0.3108 -0.0177 0.7067 0.0003 0.0094 0.0201 -0.0153 -0.0008 -0.0160 ( 60.74%) -0.7794* H 16 s(100.00%) -1.0000 -0.0048 34. (0.02874) BD*( 1) O 2- C 3 ( 32.54%) 0.5704* O 2 s( 32.94%)p 2.03( 66.92%)d 0.00( 0.14%) 0.0000 -0.5739 0.0005 -0.0014 0.1731 0.0057 0.7995 0.0020 0.0000 0.0000 0.0005 0.0000 0.0000 0.0311 0.0209 ( 67.46%) -0.8213* C 3 s( 25.18%)p 2.96( 74.64%)d 0.01( 0.19%) 0.0000 -0.5013 0.0212 -0.0037 -0.2466 0.0136 -0.8269 -0.0402 0.0000 0.0000 -0.0192 0.0000 0.0000 0.0320 0.0215 35. (0.02224) BD*( 1) C 3- C 4 ( 49.33%) 0.7024* C 3 s( 36.52%)p 1.74( 63.43%)d 0.00( 0.05%) 0.0000 0.6043 0.0018 -0.0011 -0.7844 0.0038 -0.1337 0.0348 0.0000 0.0000 0.0039 0.0000 0.0000 0.0190 -0.0112 ( 50.67%) -0.7118* C 4 s( 34.27%)p 1.92( 65.65%)d 0.00( 0.07%) 0.0000 0.5854 -0.0059 0.0022 0.7880 0.0064 0.1861 0.0310 0.0000 0.0000 0.0078 0.0000 0.0000 0.0191 -0.0171 36. (0.02791) BD*( 1) C 3- C 8 ( 49.85%) 0.7060* C 3 s( 38.09%)p 1.62( 61.86%)d 0.00( 0.05%) 0.0000 0.6171 0.0092 -0.0006 0.5685 0.0067 -0.5435 0.0067 0.0000 0.0000 -0.0191 0.0000 0.0000 0.0012 -0.0113 ( 50.15%) -0.7082* C 8 s( 34.37%)p 1.91( 65.55%)d 0.00( 0.07%) 0.0000 0.5863 -0.0039 -0.0028 -0.5102 0.0104 0.6282 0.0216 0.0000 0.0000 -0.0208 0.0000 0.0000 -0.0029 -0.0171 37. (0.39242) BD*( 2) C 3- C 8 ( 53.78%) 0.7334* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0144 0.0000 0.0066 -0.0206 0.0000 0.0000 ( 46.22%) -0.6798* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0132 0.0000 -0.0194 0.0066 0.0000 0.0000 38. (0.01282) BD*( 1) C 4- C 5 ( 49.75%) 0.7053* C 4 s( 36.34%)p 1.75( 63.60%)d 0.00( 0.06%) 0.0000 0.6027 -0.0118 0.0003 -0.2704 -0.0373 -0.7493 -0.0058 0.0000 0.0000 0.0085 0.0000 0.0000 -0.0165 -0.0156 ( 50.25%) -0.7089* C 5 s( 35.54%)p 1.81( 64.40%)d 0.00( 0.06%) 0.0000 0.5961 -0.0071 0.0013 0.2339 -0.0272 0.7668 0.0234 0.0000 0.0000 0.0131 0.0000 0.0000 -0.0146 -0.0161 39. (0.32363) BD*( 2) C 4- C 5 ( 48.18%) 0.6941* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0149 0.0000 -0.0062 0.0203 0.0000 0.0000 ( 51.82%) -0.7198* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0158 0.0000 -0.0151 -0.0157 0.0000 0.0000 40. (0.01215) BD*( 1) C 4- H 13 ( 37.48%) 0.6122* C 4 s( 29.31%)p 2.41( 70.63%)d 0.00( 0.07%) 0.0000 -0.5412 -0.0141 0.0022 0.5514 -0.0042 -0.6341 0.0105 0.0000 0.0000 0.0207 0.0000 0.0000 0.0048 0.0157 ( 62.52%) -0.7907* H 13 s(100.00%) -1.0000 -0.0016 41. (0.01499) BD*( 1) C 5- C 6 ( 49.84%) 0.7060* C 5 s( 35.57%)p 1.81( 64.37%)d 0.00( 0.06%) 0.0000 0.5964 -0.0077 0.0010 0.5095 -0.0152 -0.6186 -0.0332 0.0000 0.0000 -0.0192 0.0000 0.0000 -0.0009 -0.0157 ( 50.16%) -0.7083* C 6 s( 35.15%)p 1.84( 64.79%)d 0.00( 0.06%) 0.0000 0.5928 -0.0082 0.0006 -0.5505 -0.0362 0.5860 -0.0094 0.0000 0.0000 -0.0190 0.0000 0.0000 -0.0044 -0.0160 42. (0.01216) BD*( 1) C 5- H 12 ( 37.92%) 0.6158* C 5 s( 28.80%)p 2.47( 71.12%)d 0.00( 0.08%) 0.0000 -0.5365 -0.0124 0.0018 0.8271 -0.0112 0.1644 -0.0021 0.0000 0.0000 -0.0083 0.0000 0.0000 -0.0209 0.0160 ( 62.08%) -0.7879* H 12 s(100.00%) -1.0000 -0.0011 43. (0.01463) BD*( 1) C 6- C 7 ( 50.21%) 0.7086* C 6 s( 35.42%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 -0.5951 0.0080 -0.0007 -0.7899 -0.0224 -0.1409 0.0295 0.0000 0.0000 -0.0098 0.0000 0.0000 -0.0170 0.0160 ( 49.79%) -0.7056* C 7 s( 35.95%)p 1.78( 63.99%)d 0.00( 0.06%) 0.0000 -0.5995 0.0075 -0.0012 0.7766 0.0086 0.1882 0.0366 0.0000 0.0000 -0.0064 0.0000 0.0000 -0.0181 0.0156 44. (0.33647) BD*( 2) C 6- C 7 ( 48.31%) 0.6950* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0175 0.0000 -0.0147 -0.0139 0.0000 0.0000 ( 51.69%) -0.7190* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0161 0.0000 0.0203 -0.0052 0.0000 0.0000 45. (0.01222) BD*( 1) C 6- H 11 ( 37.97%) 0.6162* C 6 s( 29.34%)p 2.41( 70.58%)d 0.00( 0.07%) 0.0000 -0.5415 -0.0133 0.0010 0.2656 -0.0035 0.7970 -0.0097 0.0000 0.0000 -0.0132 0.0000 0.0000 0.0178 0.0159 ( 62.03%) -0.7876* H 11 s(100.00%) -1.0000 -0.0010 46. (0.01397) BD*( 1) C 7- C 8 ( 50.57%) 0.7111* C 7 s( 35.26%)p 1.83( 64.67%)d 0.00( 0.06%) 0.0000 -0.5937 0.0091 -0.0005 -0.2749 -0.0371 -0.7548 -0.0050 0.0000 0.0000 -0.0104 0.0000 0.0000 0.0163 0.0161 ( 49.43%) -0.7030* C 8 s( 36.24%)p 1.76( 63.70%)d 0.00( 0.06%) 0.0000 -0.6019 0.0113 0.0006 0.2437 -0.0234 0.7593 0.0242 0.0000 0.0000 -0.0133 0.0000 0.0000 0.0123 0.0161 47. (0.01223) BD*( 1) C 7- H 10 ( 37.95%) 0.6160* C 7 s( 28.71%)p 2.48( 71.21%)d 0.00( 0.08%) 0.0000 -0.5357 -0.0137 0.0013 -0.5650 0.0102 0.6266 -0.0091 0.0000 0.0000 0.0225 0.0000 0.0000 0.0020 0.0160 ( 62.05%) -0.7877* H 10 s(100.00%) -1.0000 -0.0011 48. (0.01284) BD*( 1) C 8- H 9 ( 37.95%) 0.6160* C 8 s( 29.30%)p 2.41( 70.63%)d 0.00( 0.07%) 0.0000 -0.5411 -0.0121 -0.0030 -0.8240 0.0039 -0.1647 0.0134 0.0000 0.0000 -0.0087 0.0000 0.0000 -0.0199 0.0162 ( 62.05%) -0.7877* H 9 s(100.00%) -1.0000 -0.0009 49. (0.00199) RY ( 1) C 1 s( 18.74%)p 2.94( 55.09%)d 1.40( 26.17%) 0.0000 0.0101 0.4281 0.0632 -0.0544 0.7100 0.0136 0.2089 0.0000 0.0000 -0.4246 0.0000 0.0000 0.2715 0.0880 50. (0.00148) RY ( 2) C 1 s( 1.20%)p75.04( 90.28%)d 7.08( 8.52%) 0.0000 0.0234 -0.0623 0.0872 -0.0225 0.4614 -0.0344 -0.8296 0.0000 0.0000 0.1471 0.0000 0.0000 -0.2460 -0.0550 51. (0.00132) RY ( 3) C 1 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0253 -0.0567 0.0000 0.9900 0.1266 0.0000 0.0000 52. (0.00027) RY ( 4) C 1 s( 0.00%)p 1.00( 97.33%)d 0.03( 2.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0057 0.9866 0.0000 0.0749 -0.1450 0.0000 0.0000 53. (0.00027) RY ( 5) C 1 s( 10.55%)p 2.17( 22.95%)d 6.30( 66.50%) 0.0000 -0.0003 0.3156 -0.0768 -0.0220 0.2702 -0.0081 0.3948 0.0000 0.0000 0.5803 0.0000 0.0000 -0.5708 -0.0490 54. (0.00004) RY ( 6) C 1 s( 13.68%)p 0.18( 2.49%)d 6.13( 83.83%) 55. (0.00001) RY ( 7) C 1 s( 31.87%)p 0.03( 0.84%)d 2.11( 67.29%) 56. (0.00000) RY ( 8) C 1 s( 63.17%)p 0.42( 26.68%)d 0.16( 10.16%) 57. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 2.41%)d40.55( 97.59%) 58. (0.00000) RY (10) C 1 s( 60.73%)p 0.04( 2.14%)d 0.61( 37.13%) 59. (0.00255) RY ( 1) O 2 s( 19.15%)p 3.74( 71.72%)d 0.48( 9.12%) 0.0000 0.0129 0.4362 0.0331 0.0148 0.5683 0.0004 -0.6278 0.0000 0.0000 -0.2881 0.0000 0.0000 0.0231 0.0877 60. (0.00216) RY ( 2) O 2 s( 0.00%)p 1.00( 97.31%)d 0.03( 2.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0039 0.9864 0.0000 0.0889 -0.1380 0.0000 0.0000 61. (0.00050) RY ( 3) O 2 s( 7.22%)p10.08( 72.78%)d 2.77( 19.99%) 0.0000 0.0038 0.2687 0.0055 -0.0011 -0.7292 -0.0090 -0.4428 0.0000 0.0000 -0.0210 0.0000 0.0000 0.4456 0.0301 62. (0.00021) RY ( 4) O 2 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 0.0417 0.0000 0.6776 0.7342 0.0000 0.0000 63. (0.00012) RY ( 5) O 2 s( 72.46%)p 0.34( 24.76%)d 0.04( 2.78%) 0.0000 -0.0055 0.8235 -0.2154 -0.0038 -0.0274 0.0004 0.4968 0.0000 0.0000 0.0338 0.0000 0.0000 -0.0325 -0.1600 64. (0.00005) RY ( 6) O 2 s( 31.46%)p 0.46( 14.55%)d 1.72( 53.98%) 65. (0.00002) RY ( 7) O 2 s( 40.29%)p 0.14( 5.80%)d 1.34( 53.92%) 66. (0.00001) RY ( 8) O 2 s( 0.00%)p 1.00( 2.63%)d37.06( 97.37%) 67. (0.00001) RY ( 9) O 2 s( 13.10%)p 0.55( 7.21%)d 6.08( 79.69%) 68. (0.00000) RY (10) O 2 s( 16.36%)p 0.21( 3.48%)d 4.90( 80.15%) 69. (0.00599) RY ( 1) C 3 s( 1.73%)p55.13( 95.26%)d 1.74( 3.01%) 0.0000 0.0412 0.0998 0.0749 -0.0157 0.3274 0.0256 -0.9190 0.0000 0.0000 -0.0283 0.0000 0.0000 -0.1703 -0.0172 70. (0.00425) RY ( 2) C 3 s( 0.08%)p99.99( 85.39%)d99.99( 14.53%) 0.0000 0.0085 0.0252 -0.0090 -0.0148 -0.8910 -0.0148 -0.2443 0.0000 0.0000 -0.1261 0.0000 0.0000 -0.3576 -0.0393 71. (0.00188) RY ( 3) C 3 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0201 0.0436 0.0000 0.1329 0.9900 0.0000 0.0000 72. (0.00142) RY ( 4) C 3 s( 46.63%)p 0.03( 1.34%)d 1.12( 52.02%) 0.0000 0.0013 0.6806 0.0561 -0.0017 0.0483 0.0357 0.0991 0.0000 0.0000 -0.7068 0.0000 0.0000 0.0945 0.1082 73. (0.00077) RY ( 5) C 3 s( 0.00%)p 1.00( 0.93%)d99.99( 99.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0080 0.0961 0.0000 0.9860 -0.1364 0.0000 0.0000 74. (0.00039) RY ( 6) C 3 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0143 0.9943 0.0000 -0.1010 -0.0305 0.0000 0.0000 75. (0.00020) RY ( 7) C 3 s( 47.95%)p 0.11( 5.18%)d 0.98( 46.87%) 0.0000 0.0141 0.5420 -0.4308 0.0132 -0.1838 0.0139 -0.1327 0.0000 0.0000 0.5358 0.0000 0.0000 0.3887 0.1747 76. (0.00011) RY ( 8) C 3 s( 35.71%)p 0.28( 9.92%)d 1.52( 54.37%) 0.0000 0.0120 -0.1700 0.5728 0.0116 -0.2470 0.0190 -0.1942 0.0000 0.0000 -0.0537 0.0000 0.0000 0.7326 0.0637 77. (0.00003) RY ( 9) C 3 s( 61.62%)p 0.04( 2.62%)d 0.58( 35.75%) 78. (0.00000) RY (10) C 3 s( 6.49%)p 0.05( 0.36%)d14.36( 93.16%) 79. (0.00489) RY ( 1) C 4 s( 0.16%)p99.99( 94.88%)d31.88( 4.96%) 0.0000 -0.0129 0.0253 0.0274 -0.0281 -0.3598 0.0114 0.9047 0.0000 0.0000 0.2182 0.0000 0.0000 0.0375 0.0243 80. (0.00252) RY ( 2) C 4 s( 0.01%)p99.99( 97.25%)d99.99( 2.73%) 0.0000 0.0107 0.0041 0.0013 -0.0196 0.9053 -0.0304 0.3894 0.0000 0.0000 -0.0980 0.0000 0.0000 -0.1324 -0.0143 81. (0.00063) RY ( 3) C 4 s( 0.00%)p 1.00( 77.30%)d 0.29( 22.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0141 0.8791 0.0000 0.4392 0.1845 0.0000 0.0000 82. (0.00053) RY ( 4) C 4 s( 0.00%)p 1.00( 19.01%)d 4.26( 80.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 -0.4360 0.0000 0.5853 0.6836 0.0000 0.0000 83. (0.00023) RY ( 5) C 4 s( 98.27%)p 0.00( 0.06%)d 0.02( 1.67%) 0.0000 0.0033 0.9556 0.2639 0.0081 0.0026 -0.0185 -0.0135 0.0000 0.0000 -0.0974 0.0000 0.0000 0.0831 0.0168 84. (0.00010) RY ( 6) C 4 s( 1.31%)p 1.66( 2.18%)d73.40( 96.50%) 85. (0.00004) RY ( 7) C 4 s( 95.58%)p 0.00( 0.02%)d 0.05( 4.41%) 86. (0.00002) RY ( 8) C 4 s( 0.00%)p 1.00( 3.73%)d25.80( 96.27%) 87. (0.00001) RY ( 9) C 4 s( 2.15%)p 2.52( 5.40%)d43.10( 92.45%) 88. (0.00000) RY (10) C 4 s( 2.60%)p 0.13( 0.33%)d37.38( 97.07%) 89. (0.00480) RY ( 1) C 5 s( 0.13%)p99.99( 92.74%)d54.58( 7.13%) 0.0000 -0.0177 0.0267 0.0168 -0.0306 -0.9489 -0.0078 -0.1611 0.0000 0.0000 -0.1020 0.0000 0.0000 -0.2452 0.0271 90. (0.00208) RY ( 2) C 5 s( 0.01%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0010 -0.0019 0.0077 0.0088 -0.1705 -0.0367 0.9772 0.0000 0.0000 -0.1042 0.0000 0.0000 0.0603 -0.0099 91. (0.00077) RY ( 3) C 5 s( 0.00%)p 1.00( 0.88%)d99.99( 99.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0138 -0.0928 0.0000 -0.1986 0.9756 0.0000 0.0000 92. (0.00033) RY ( 4) C 5 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0075 0.9339 0.0000 0.3223 0.1545 0.0000 0.0000 93. (0.00012) RY ( 5) C 5 s( 80.40%)p 0.00( 0.25%)d 0.24( 19.35%) 0.0000 0.0020 0.7508 0.4902 0.0160 -0.0136 -0.0097 0.0441 0.0000 0.0000 0.4366 0.0000 0.0000 -0.0408 0.0344 94. (0.00011) RY ( 6) C 5 s( 17.39%)p 0.07( 1.25%)d 4.68( 81.36%) 0.0000 0.0018 0.3656 0.2006 0.0017 0.0176 0.0274 -0.1070 0.0000 0.0000 -0.8088 0.0000 0.0000 0.3962 0.0490 95. (0.00003) RY ( 7) C 5 s( 95.23%)p 0.00( 0.36%)d 0.05( 4.41%) 96. (0.00001) RY ( 8) C 5 s( 1.65%)p 2.00( 3.30%)d57.75( 95.06%) 97. (0.00000) RY ( 9) C 5 s( 0.00%)p 1.00( 11.95%)d 7.37( 88.05%) 98. (0.00000) RY (10) C 5 s( 5.28%)p 0.70( 3.68%)d17.23( 91.03%) 99. (0.00453) RY ( 1) C 6 s( 0.08%)p99.99( 92.49%)d91.33( 7.42%) 0.0000 -0.0168 0.0177 0.0148 -0.0093 -0.3112 -0.0285 -0.9095 0.0000 0.0000 -0.1653 0.0000 0.0000 0.2149 0.0271 100. (0.00197) RY ( 2) C 6 s( 0.02%)p99.99( 98.51%)d66.10( 1.47%) 0.0000 0.0001 0.0149 0.0010 -0.0382 0.9386 0.0133 -0.3201 0.0000 0.0000 -0.0975 0.0000 0.0000 -0.0718 -0.0002 101. (0.00063) RY ( 3) C 6 s( 0.00%)p 1.00( 88.18%)d 0.13( 11.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0095 0.9390 0.0000 0.2760 0.2050 0.0000 0.0000 102. (0.00058) RY ( 4) C 6 s( 0.00%)p 1.00( 3.56%)d27.07( 96.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0117 -0.1884 0.0000 0.9119 -0.3644 0.0000 0.0000 103. (0.00011) RY ( 5) C 6 s( 7.04%)p 0.21( 1.50%)d12.98( 91.45%) 0.0000 0.0011 0.2304 0.1317 0.0295 -0.1134 -0.0046 0.0358 0.0000 0.0000 -0.7364 0.0000 0.0000 -0.6095 0.0251 104. (0.00008) RY ( 6) C 6 s( 89.36%)p 0.00( 0.07%)d 0.12( 10.58%) 105. (0.00003) RY ( 7) C 6 s( 94.11%)p 0.00( 0.43%)d 0.06( 5.45%) 106. (0.00000) RY ( 8) C 6 s( 6.33%)p 1.09( 6.90%)d13.71( 86.77%) 107. (0.00000) RY ( 9) C 6 s( 0.00%)p 1.00( 8.30%)d11.05( 91.70%) 108. (0.00000) RY (10) C 6 s( 3.14%)p 0.07( 0.21%)d30.81( 96.65%) 109. (0.00460) RY ( 1) C 7 s( 0.15%)p99.99( 92.43%)d50.94( 7.43%) 0.0000 -0.0160 0.0300 0.0173 0.0205 0.6791 -0.0260 -0.6797 0.0000 0.0000 0.2696 0.0000 0.0000 0.0306 0.0258 110. (0.00224) RY ( 2) C 7 s( 0.25%)p99.99( 98.50%)d 5.00( 1.25%) 0.0000 -0.0012 0.0501 -0.0003 0.0301 -0.7082 0.0274 -0.6941 0.0000 0.0000 0.0398 0.0000 0.0000 -0.1041 0.0105 111. (0.00077) RY ( 3) C 7 s( 0.00%)p 1.00( 1.87%)d52.44( 98.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 0.1361 0.0000 0.7284 0.6714 0.0000 0.0000 112. (0.00038) RY ( 4) C 7 s( 0.00%)p 1.00( 87.28%)d 0.15( 12.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.9342 0.0000 0.3200 -0.1576 0.0000 0.0000 113. (0.00015) RY ( 5) C 7 s( 75.18%)p 0.00( 0.09%)d 0.33( 24.73%) 0.0000 0.0038 0.8232 0.2722 -0.0006 -0.0206 0.0212 0.0037 0.0000 0.0000 -0.1064 0.0000 0.0000 0.4815 0.0644 114. (0.00010) RY ( 6) C 7 s( 23.64%)p 0.06( 1.44%)d 3.17( 74.92%) 115. (0.00004) RY ( 7) C 7 s( 96.81%)p 0.00( 0.20%)d 0.03( 2.99%) 116. (0.00001) RY ( 8) C 7 s( 2.68%)p 2.76( 7.40%)d33.56( 89.92%) 117. (0.00000) RY ( 9) C 7 s( 0.00%)p 1.00( 10.89%)d 8.18( 89.11%) 118. (0.00000) RY (10) C 7 s( 1.38%)p 0.05( 0.07%)d71.67( 98.56%) 119. (0.00382) RY ( 1) C 8 s( 0.17%)p99.99( 92.73%)d42.91( 7.10%) 0.0000 0.0148 -0.0160 0.0344 -0.0223 -0.9545 -0.0066 -0.1252 0.0000 0.0000 0.1526 0.0000 0.0000 0.2164 -0.0302 120. (0.00195) RY ( 2) C 8 s( 0.06%)p99.99( 98.21%)d27.79( 1.73%) 0.0000 -0.0112 0.0135 0.0177 -0.0133 0.1159 0.0274 -0.9837 0.0000 0.0000 -0.1278 0.0000 0.0000 0.0303 -0.0035 121. (0.00071) RY ( 3) C 8 s( 0.00%)p 1.00( 77.80%)d 0.29( 22.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0129 0.8819 0.0000 -0.0941 -0.4617 0.0000 0.0000 122. (0.00055) RY ( 4) C 8 s( 0.00%)p 1.00( 17.71%)d 4.65( 82.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0057 0.4207 0.0000 -0.2844 0.8614 0.0000 0.0000 123. (0.00021) RY ( 5) C 8 s( 85.19%)p 0.00( 0.23%)d 0.17( 14.58%) 0.0000 0.0033 0.8568 -0.3432 -0.0143 0.0089 -0.0161 0.0415 0.0000 0.0000 -0.1954 0.0000 0.0000 0.3241 0.0514 124. (0.00008) RY ( 6) C 8 s( 19.01%)p 0.08( 1.47%)d 4.18( 79.52%) 125. (0.00004) RY ( 7) C 8 s( 32.67%)p 0.13( 4.21%)d 1.93( 63.12%) 126. (0.00002) RY ( 8) C 8 s( 0.00%)p 1.00( 4.54%)d21.02( 95.46%) 127. (0.00002) RY ( 9) C 8 s( 61.47%)p 0.05( 3.26%)d 0.57( 35.28%) 128. (0.00000) RY (10) C 8 s( 1.53%)p 0.00( 0.00%)d64.25( 98.46%) 129. (0.00081) RY ( 1) H 9 s(100.00%) -0.0009 1.0000 130. (0.00083) RY ( 1) H 10 s(100.00%) -0.0011 1.0000 131. (0.00076) RY ( 1) H 11 s(100.00%) -0.0010 1.0000 132. (0.00078) RY ( 1) H 12 s(100.00%) -0.0011 1.0000 133. (0.00118) RY ( 1) H 13 s(100.00%) -0.0016 1.0000 134. (0.00050) RY ( 1) H 14 s(100.00%) -0.0008 1.0000 135. (0.00186) RY ( 1) H 15 s(100.00%) -0.0048 1.0000 136. (0.00186) RY ( 1) H 16 s(100.00%) -0.0048 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 9. LP ( 1) O 2 -- -- 90.0 134.6 -- -- -- -- 10. LP ( 2) O 2 -- -- 179.6 309.0 -- -- -- -- 11. BD ( 1) C 1- O 2 90.0 194.4 90.0 195.8 1.4 -- -- -- 13. BD ( 1) C 1- H 15 35.5 323.9 34.4 321.8 1.6 -- -- -- 14. BD ( 1) C 1- H 16 144.5 323.9 145.6 321.8 1.6 -- -- -- 15. BD ( 1) O 2- C 3 90.0 256.2 90.0 257.6 1.4 90.0 74.3 1.9 16. BD ( 1) C 3- C 4 90.0 191.8 90.0 188.7 3.1 90.0 13.1 1.3 17. BD ( 1) C 3- C 8 90.0 311.6 90.0 315.6 4.0 90.0 129.4 2.2 18. BD ( 2) C 3- C 8 90.0 311.6 0.9 289.4 89.2 0.7 151.6 89.4 19. BD ( 1) C 4- C 5 90.0 251.8 90.0 250.2 1.5 90.0 73.2 1.5 20. BD ( 2) C 4- C 5 90.0 251.8 0.7 279.0 89.4 179.2 55.9 89.3 22. BD ( 1) C 5- C 6 90.0 311.2 90.0 309.4 1.8 90.0 133.2 2.0 24. BD ( 1) C 6- C 7 90.0 12.0 90.0 10.1 1.9 90.0 193.8 1.8 25. BD ( 2) C 6- C 7 90.0 12.0 179.3 34.1 89.4 0.7 175.7 89.3 27. BD ( 1) C 7- C 8 90.0 71.1 90.0 69.7 1.4 90.0 252.1 1.0 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 9. LP ( 1) O 2 31. BD*( 1) C 1- H 14 2.03 0.93 0.039 9. LP ( 1) O 2 32. BD*( 1) C 1- H 15 1.17 0.90 0.029 9. LP ( 1) O 2 33. BD*( 1) C 1- H 16 1.17 0.90 0.029 9. LP ( 1) O 2 35. BD*( 1) C 3- C 4 0.95 1.04 0.028 9. LP ( 1) O 2 36. BD*( 1) C 3- C 8 7.01 1.04 0.076 9. LP ( 1) O 2 49. RY ( 1) C 1 1.68 1.53 0.045 9. LP ( 1) O 2 69. RY ( 1) C 3 2.21 1.47 0.051 9. LP ( 1) O 2 70. RY ( 2) C 3 0.61 1.71 0.029 9. LP ( 1) O 2 72. RY ( 4) C 3 0.57 2.37 0.033 10. LP ( 2) O 2 32. BD*( 1) C 1- H 15 5.95 0.73 0.059 10. LP ( 2) O 2 33. BD*( 1) C 1- H 16 5.95 0.73 0.059 10. LP ( 2) O 2 37. BD*( 2) C 3- C 8 34.51 0.34 0.096 10. LP ( 2) O 2 51. RY ( 3) C 1 1.39 2.32 0.051 10. LP ( 2) O 2 71. RY ( 3) C 3 2.07 2.30 0.062 11. BD ( 1) C 1- O 2 35. BD*( 1) C 3- C 4 2.58 1.29 0.052 11. BD ( 1) C 1- O 2 69. RY ( 1) C 3 0.67 1.72 0.030 11. BD ( 1) C 1- O 2 70. RY ( 2) C 3 1.72 1.96 0.052 12. BD ( 1) C 1- H 14 34. BD*( 1) O 2- C 3 2.89 0.87 0.045 12. BD ( 1) C 1- H 14 59. RY ( 1) O 2 0.79 1.64 0.032 13. BD ( 1) C 1- H 15 60. RY ( 2) O 2 0.63 1.56 0.028 14. BD ( 1) C 1- H 16 60. RY ( 2) O 2 0.63 1.56 0.028 15. BD ( 1) O 2- C 3 31. BD*( 1) C 1- H 14 0.68 1.24 0.026 15. BD ( 1) O 2- C 3 38. BD*( 1) C 4- C 5 1.18 1.38 0.036 15. BD ( 1) O 2- C 3 46. BD*( 1) C 7- C 8 0.89 1.37 0.031 15. BD ( 1) O 2- C 3 50. RY ( 2) C 1 1.06 1.69 0.038 15. BD ( 1) O 2- C 3 79. RY ( 1) C 4 0.68 1.99 0.033 16. BD ( 1) C 3- C 4 30. BD*( 1) C 1- O 2 2.45 0.88 0.042 16. BD ( 1) C 3- C 4 36. BD*( 1) C 3- C 8 2.40 1.15 0.047 16. BD ( 1) C 3- C 4 38. BD*( 1) C 4- C 5 1.62 1.19 0.039 16. BD ( 1) C 3- C 4 40. BD*( 1) C 4- H 13 1.06 1.07 0.030 16. BD ( 1) C 3- C 4 42. BD*( 1) C 5- H 12 1.89 1.06 0.040 16. BD ( 1) C 3- C 4 48. BD*( 1) C 8- H 9 1.95 1.06 0.041 16. BD ( 1) C 3- C 4 59. RY ( 1) O 2 0.66 1.73 0.030 16. BD ( 1) C 3- C 4 89. RY ( 1) C 5 1.28 1.85 0.044 16. BD ( 1) C 3- C 4 90. RY ( 2) C 5 0.76 1.32 0.028 16. BD ( 1) C 3- C 4 119. RY ( 1) C 8 0.72 1.85 0.032 17. BD ( 1) C 3- C 8 35. BD*( 1) C 3- C 4 2.58 1.16 0.049 17. BD ( 1) C 3- C 8 40. BD*( 1) C 4- H 13 1.59 1.07 0.037 17. BD ( 1) C 3- C 8 46. BD*( 1) C 7- C 8 1.86 1.18 0.042 17. BD ( 1) C 3- C 8 47. BD*( 1) C 7- H 10 1.70 1.07 0.038 17. BD ( 1) C 3- C 8 48. BD*( 1) C 8- H 9 1.20 1.07 0.032 17. BD ( 1) C 3- C 8 79. RY ( 1) C 4 1.27 1.81 0.043 17. BD ( 1) C 3- C 8 109. RY ( 1) C 7 1.18 1.87 0.042 17. BD ( 1) C 3- C 8 110. RY ( 2) C 7 0.77 1.33 0.028 18. BD ( 2) C 3- C 8 37. BD*( 2) C 3- C 8 0.54 0.28 0.011 18. BD ( 2) C 3- C 8 39. BD*( 2) C 4- C 5 16.85 0.29 0.063 18. BD ( 2) C 3- C 8 44. BD*( 2) C 6- C 7 22.04 0.29 0.072 18. BD ( 2) C 3- C 8 60. RY ( 2) O 2 0.83 1.31 0.029 18. BD ( 2) C 3- C 8 81. RY ( 3) C 4 1.89 1.16 0.042 18. BD ( 2) C 3- C 8 111. RY ( 3) C 7 0.67 2.18 0.034 18. BD ( 2) C 3- C 8 112. RY ( 4) C 7 1.23 0.99 0.031 19. BD ( 1) C 4- C 5 34. BD*( 1) O 2- C 3 2.99 0.95 0.048 19. BD ( 1) C 4- C 5 35. BD*( 1) C 3- C 4 1.70 1.15 0.039 19. BD ( 1) C 4- C 5 40. BD*( 1) C 4- H 13 1.37 1.06 0.034 19. BD ( 1) C 4- C 5 41. BD*( 1) C 5- C 6 1.79 1.16 0.041 19. BD ( 1) C 4- C 5 42. BD*( 1) C 5- H 12 1.02 1.06 0.029 19. BD ( 1) C 4- C 5 45. BD*( 1) C 6- H 11 1.89 1.06 0.040 19. BD ( 1) C 4- C 5 69. RY ( 1) C 3 1.53 1.57 0.044 19. BD ( 1) C 4- C 5 99. RY ( 1) C 6 1.03 1.84 0.039 19. BD ( 1) C 4- C 5 100. RY ( 2) C 6 0.74 1.30 0.028 20. BD ( 2) C 4- C 5 37. BD*( 2) C 3- C 8 22.84 0.28 0.071 20. BD ( 2) C 4- C 5 44. BD*( 2) C 6- C 7 17.75 0.28 0.063 20. BD ( 2) C 4- C 5 73. RY ( 5) C 3 0.58 2.16 0.032 20. BD ( 2) C 4- C 5 74. RY ( 6) C 3 0.96 0.91 0.026 20. BD ( 2) C 4- C 5 81. RY ( 3) C 4 0.57 1.15 0.023 20. BD ( 2) C 4- C 5 101. RY ( 3) C 6 0.94 0.99 0.027 20. BD ( 2) C 4- C 5 102. RY ( 4) C 6 0.62 2.14 0.033 21. BD ( 1) C 4- H 13 34. BD*( 1) O 2- C 3 1.36 0.85 0.030 21. BD ( 1) C 4- H 13 36. BD*( 1) C 3- C 8 3.56 1.04 0.054 21. BD ( 1) C 4- H 13 38. BD*( 1) C 4- C 5 0.70 1.07 0.024 21. BD ( 1) C 4- H 13 41. BD*( 1) C 5- C 6 3.11 1.06 0.051 21. BD ( 1) C 4- H 13 89. RY ( 1) C 5 0.83 1.74 0.034 22. BD ( 1) C 5- C 6 38. BD*( 1) C 4- C 5 1.75 1.17 0.040 22. BD ( 1) C 5- C 6 40. BD*( 1) C 4- H 13 2.04 1.05 0.041 22. BD ( 1) C 5- C 6 42. BD*( 1) C 5- H 12 1.06 1.05 0.030 22. BD ( 1) C 5- C 6 43. BD*( 1) C 6- C 7 1.69 1.17 0.040 22. BD ( 1) C 5- C 6 45. BD*( 1) C 6- H 11 1.10 1.05 0.030 22. BD ( 1) C 5- C 6 47. BD*( 1) C 7- H 10 2.06 1.05 0.041 22. BD ( 1) C 5- C 6 79. RY ( 1) C 4 0.57 1.78 0.028 22. BD ( 1) C 5- C 6 80. RY ( 2) C 4 1.42 1.38 0.039 22. BD ( 1) C 5- C 6 109. RY ( 1) C 7 0.92 1.84 0.037 22. BD ( 1) C 5- C 6 110. RY ( 2) C 7 0.90 1.30 0.031 22. BD ( 1) C 5- C 6 131. RY ( 1) H 11 0.50 1.16 0.022 23. BD ( 1) C 5- H 12 35. BD*( 1) C 3- C 4 3.32 1.05 0.053 23. BD ( 1) C 5- H 12 38. BD*( 1) C 4- C 5 0.55 1.08 0.022 23. BD ( 1) C 5- H 12 43. BD*( 1) C 6- C 7 2.98 1.07 0.050 23. BD ( 1) C 5- H 12 79. RY ( 1) C 4 0.56 1.69 0.027 23. BD ( 1) C 5- H 12 99. RY ( 1) C 6 0.76 1.74 0.032 24. BD ( 1) C 6- C 7 41. BD*( 1) C 5- C 6 1.70 1.16 0.040 24. BD ( 1) C 6- C 7 42. BD*( 1) C 5- H 12 1.96 1.05 0.041 24. BD ( 1) C 6- C 7 45. BD*( 1) C 6- H 11 1.16 1.05 0.031 24. BD ( 1) C 6- C 7 46. BD*( 1) C 7- C 8 1.78 1.16 0.041 24. BD ( 1) C 6- C 7 47. BD*( 1) C 7- H 10 1.14 1.05 0.031 24. BD ( 1) C 6- C 7 48. BD*( 1) C 8- H 9 1.88 1.05 0.040 24. BD ( 1) C 6- C 7 89. RY ( 1) C 5 1.04 1.84 0.039 24. BD ( 1) C 6- C 7 90. RY ( 2) C 5 0.84 1.31 0.029 24. BD ( 1) C 6- C 7 119. RY ( 1) C 8 1.24 1.84 0.043 24. BD ( 1) C 6- C 7 120. RY ( 2) C 8 0.53 1.42 0.025 25. BD ( 2) C 6- C 7 37. BD*( 2) C 3- C 8 17.91 0.27 0.062 25. BD ( 2) C 6- C 7 39. BD*( 2) C 4- C 5 21.71 0.28 0.070 25. BD ( 2) C 6- C 7 91. RY ( 3) C 5 0.59 2.18 0.032 25. BD ( 2) C 6- C 7 92. RY ( 4) C 5 1.26 0.98 0.031 25. BD ( 2) C 6- C 7 121. RY ( 3) C 8 1.87 1.15 0.041 26. BD ( 1) C 6- H 11 38. BD*( 1) C 4- C 5 2.99 1.08 0.051 26. BD ( 1) C 6- H 11 41. BD*( 1) C 5- C 6 0.52 1.06 0.021 26. BD ( 1) C 6- H 11 43. BD*( 1) C 6- C 7 0.57 1.07 0.022 26. BD ( 1) C 6- H 11 46. BD*( 1) C 7- C 8 3.16 1.06 0.052 26. BD ( 1) C 6- H 11 89. RY ( 1) C 5 0.76 1.74 0.033 26. BD ( 1) C 6- H 11 109. RY ( 1) C 7 0.75 1.75 0.032 27. BD ( 1) C 7- C 8 34. BD*( 1) O 2- C 3 4.10 0.95 0.056 27. BD ( 1) C 7- C 8 36. BD*( 1) C 3- C 8 2.11 1.14 0.044 27. BD ( 1) C 7- C 8 43. BD*( 1) C 6- C 7 1.82 1.17 0.041 27. BD ( 1) C 7- C 8 45. BD*( 1) C 6- H 11 1.92 1.06 0.040 27. BD ( 1) C 7- C 8 47. BD*( 1) C 7- H 10 0.97 1.05 0.028 27. BD ( 1) C 7- C 8 48. BD*( 1) C 8- H 9 1.31 1.05 0.033 27. BD ( 1) C 7- C 8 70. RY ( 2) C 3 1.61 1.81 0.048 27. BD ( 1) C 7- C 8 99. RY ( 1) C 6 1.04 1.84 0.039 27. BD ( 1) C 7- C 8 100. RY ( 2) C 6 0.74 1.30 0.028 28. BD ( 1) C 7- H 10 36. BD*( 1) C 3- C 8 3.35 1.05 0.053 28. BD ( 1) C 7- H 10 41. BD*( 1) C 5- C 6 3.08 1.06 0.051 28. BD ( 1) C 7- H 10 43. BD*( 1) C 6- C 7 0.52 1.07 0.021 28. BD ( 1) C 7- H 10 46. BD*( 1) C 7- C 8 0.50 1.07 0.021 28. BD ( 1) C 7- H 10 99. RY ( 1) C 6 0.84 1.74 0.034 28. BD ( 1) C 7- H 10 119. RY ( 1) C 8 0.81 1.74 0.034 29. BD ( 1) C 8- H 9 34. BD*( 1) O 2- C 3 0.84 0.86 0.024 29. BD ( 1) C 8- H 9 35. BD*( 1) C 3- C 4 3.30 1.05 0.053 29. BD ( 1) C 8- H 9 36. BD*( 1) C 3- C 8 0.59 1.05 0.022 29. BD ( 1) C 8- H 9 43. BD*( 1) C 6- C 7 2.98 1.08 0.051 29. BD ( 1) C 8- H 9 46. BD*( 1) C 7- C 8 0.65 1.07 0.023 29. BD ( 1) C 8- H 9 109. RY ( 1) C 7 0.91 1.76 0.036 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H8O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.23951 2. CR ( 1) O 2 2.00000 -19.17466 3. CR ( 1) C 3 2.00000 -10.24324 4. CR ( 1) C 4 2.00000 -10.18001 5. CR ( 1) C 5 2.00000 -10.18621 6. CR ( 1) C 6 2.00000 -10.17898 7. CR ( 1) C 7 2.00000 -10.18750 8. CR ( 1) C 8 2.00000 -10.18414 9. LP ( 1) O 2 1.96381 -0.47169 36(v),69(v),31(v),49(v) 32(v),33(v),35(v),70(v) 72(v) 10. LP ( 2) O 2 1.84298 -0.30082 37(v),32(v),33(v),71(v) 51(v) 11. BD ( 1) C 1- O 2 1.99274 -0.72382 35(v),70(v),69(v) 12. BD ( 1) C 1- H 14 1.99095 -0.49694 34(v),59(v) 13. BD ( 1) C 1- H 15 1.99600 -0.49944 60(v) 14. BD ( 1) C 1- H 16 1.99600 -0.49944 60(v) 15. BD ( 1) O 2- C 3 1.99151 -0.77917 38(v),50(v),46(v),79(v) 31(v) 16. BD ( 1) C 3- C 4 1.97547 -0.58609 30(v),36(g),48(v),42(v) 38(g),89(v),40(g),90(v) 119(v),59(v) 17. BD ( 1) C 3- C 8 1.98117 -0.59528 35(g),46(g),47(v),40(v) 79(v),48(g),109(v),110(v) 18. BD ( 2) C 3- C 8 1.66610 -0.24575 44(v),39(v),81(v),112(v) 60(v),111(v),37(g) 19. BD ( 1) C 4- C 5 1.97811 -0.57722 34(v),45(v),41(g),35(g) 69(v),40(g),99(v),42(g) 100(v) 20. BD ( 2) C 4- C 5 1.70572 -0.23768 37(v),44(v),74(v),101(v) 102(v),73(v),81(g) 21. BD ( 1) C 4- H 13 1.98052 -0.47421 36(v),41(v),34(v),89(v) 38(g) 22. BD ( 1) C 5- C 6 1.98082 -0.57085 47(v),40(v),38(g),43(g) 80(v),45(g),42(g),109(v) 110(v),79(v),131(v) 23. BD ( 1) C 5- H 12 1.98312 -0.47674 35(v),43(v),99(v),79(v) 38(g) 24. BD ( 1) C 6- C 7 1.98101 -0.57432 42(v),48(v),46(g),41(g) 119(v),45(g),47(g),89(v) 90(v),120(v) 25. BD ( 2) C 6- C 7 1.69004 -0.23551 39(v),37(v),121(v),92(v) 91(v) 26. BD ( 1) C 6- H 11 1.98359 -0.47489 46(v),38(v),89(v),109(v) 43(g),41(g) 27. BD ( 1) C 7- C 8 1.97621 -0.57499 34(v),36(g),45(v),43(g) 70(v),48(g),99(v),47(g) 100(v) 28. BD ( 1) C 7- H 10 1.98292 -0.47761 36(v),41(v),99(v),119(v) 43(g),46(g) 29. BD ( 1) C 8- H 9 1.98012 -0.48475 35(v),43(v),109(v),34(v) 46(g),36(g) ------ non-Lewis ---------------------------------- 30. BD*( 1) C 1- O 2 0.00772 0.29770 31. BD*( 1) C 1- H 14 0.00774 0.45690 32. BD*( 1) C 1- H 15 0.02039 0.43154 33. BD*( 1) C 1- H 16 0.02039 0.43154 34. BD*( 1) O 2- C 3 0.02874 0.37755 35. BD*( 1) C 3- C 4 0.02224 0.56941 36. BD*( 1) C 3- C 8 0.02791 0.56887 37. BD*( 2) C 3- C 8 0.39242 0.03738 38. BD*( 1) C 4- C 5 0.01282 0.60020 39. BD*( 2) C 4- C 5 0.32363 0.04721 40. BD*( 1) C 4- H 13 0.01215 0.47968 41. BD*( 1) C 5- C 6 0.01499 0.58631 42. BD*( 1) C 5- H 12 0.01216 0.47809 43. BD*( 1) C 6- C 7 0.01463 0.59556 44. BD*( 2) C 6- C 7 0.33647 0.04679 45. BD*( 1) C 6- H 11 0.01222 0.48039 46. BD*( 1) C 7- C 8 0.01397 0.58795 47. BD*( 1) C 7- H 10 0.01223 0.47675 48. BD*( 1) C 8- H 9 0.01284 0.47192 49. RY ( 1) C 1 0.00199 1.06176 50. RY ( 2) C 1 0.00148 0.91102 51. RY ( 3) C 1 0.00132 2.02016 52. RY ( 4) C 1 0.00027 0.59289 53. RY ( 5) C 1 0.00027 1.67335 54. RY ( 6) C 1 0.00004 2.04994 55. RY ( 7) C 1 0.00001 2.72635 56. RY ( 8) C 1 0.00000 1.18460 57. RY ( 9) C 1 0.00000 1.91604 58. RY (10) C 1 0.00000 3.33982 59. RY ( 1) O 2 0.00255 1.14704 60. RY ( 2) O 2 0.00216 1.06464 61. RY ( 3) O 2 0.00050 1.91456 62. RY ( 4) O 2 0.00021 1.96973 63. RY ( 5) O 2 0.00012 2.17250 64. RY ( 6) O 2 0.00005 2.61263 65. RY ( 7) O 2 0.00002 2.91386 66. RY ( 8) O 2 0.00001 1.87928 67. RY ( 9) O 2 0.00001 2.47128 68. RY (10) O 2 0.00000 2.29565 69. RY ( 1) C 3 0.00599 0.99511 70. RY ( 2) C 3 0.00425 1.23357 71. RY ( 3) C 3 0.00188 1.99623 72. RY ( 4) C 3 0.00142 1.89640 73. RY ( 5) C 3 0.00077 1.92367 74. RY ( 6) C 3 0.00039 0.67210 75. RY ( 7) C 3 0.00020 2.03744 76. RY ( 8) C 3 0.00011 2.58980 77. RY ( 9) C 3 0.00003 3.34625 78. RY (10) C 3 0.00000 2.37025 79. RY ( 1) C 4 0.00489 1.21345 80. RY ( 2) C 4 0.00252 0.80612 81. RY ( 3) C 4 0.00063 0.91294 82. RY ( 4) C 4 0.00053 1.69545 83. RY ( 5) C 4 0.00023 1.10447 84. RY ( 6) C 4 0.00010 2.35173 85. RY ( 7) C 4 0.00004 4.17662 86. RY ( 8) C 4 0.00002 1.78778 87. RY ( 9) C 4 0.00001 2.18684 88. RY (10) C 4 0.00000 2.38169 89. RY ( 1) C 5 0.00480 1.26714 90. RY ( 2) C 5 0.00208 0.73197 91. RY ( 3) C 5 0.00077 1.94542 92. RY ( 4) C 5 0.00033 0.74719 93. RY ( 5) C 5 0.00012 1.54555 94. RY ( 6) C 5 0.00011 2.14862 95. RY ( 7) C 5 0.00003 3.85007 96. RY ( 8) C 5 0.00001 2.17767 97. RY ( 9) C 5 0.00000 1.69774 98. RY (10) C 5 0.00000 2.40177 99. RY ( 1) C 6 0.00453 1.26561 100. RY ( 2) C 6 0.00197 0.72505 101. RY ( 3) C 6 0.00063 0.74938 102. RY ( 4) C 6 0.00058 1.90595 103. RY ( 5) C 6 0.00011 2.27439 104. RY ( 6) C 6 0.00008 1.65995 105. RY ( 7) C 6 0.00003 3.57069 106. RY ( 8) C 6 0.00000 2.33185 107. RY ( 9) C 6 0.00000 1.74331 108. RY (10) C 6 0.00000 2.28516 109. RY ( 1) C 7 0.00460 1.27366 110. RY ( 2) C 7 0.00224 0.73230 111. RY ( 3) C 7 0.00077 1.93417 112. RY ( 4) C 7 0.00038 0.74879 113. RY ( 5) C 7 0.00015 1.35316 114. RY ( 6) C 7 0.00010 2.04004 115. RY ( 7) C 7 0.00004 4.18981 116. RY ( 8) C 7 0.00001 2.25369 117. RY ( 9) C 7 0.00000 1.70767 118. RY (10) C 7 0.00000 2.28734 119. RY ( 1) C 8 0.00382 1.26299 120. RY ( 2) C 8 0.00195 0.84901 121. RY ( 3) C 8 0.00071 0.90970 122. RY ( 4) C 8 0.00055 1.70097 123. RY ( 5) C 8 0.00021 1.36179 124. RY ( 6) C 8 0.00008 2.54206 125. RY ( 7) C 8 0.00004 2.59506 126. RY ( 8) C 8 0.00002 1.77646 127. RY ( 9) C 8 0.00002 3.35463 128. RY (10) C 8 0.00000 2.33318 129. RY ( 1) H 9 0.00081 0.65139 130. RY ( 1) H 10 0.00083 0.58832 131. RY ( 1) H 11 0.00076 0.58978 132. RY ( 1) H 12 0.00078 0.59049 133. RY ( 1) H 13 0.00118 0.59975 134. RY ( 1) H 14 0.00050 0.60657 135. RY ( 1) H 15 0.00186 0.65932 136. RY ( 1) H 16 0.00186 0.65932 ------------------------------- Total Lewis 56.61888 ( 97.6188%) Valence non-Lewis 1.30565 ( 2.2511%) Rydberg non-Lewis 0.07547 ( 0.1301%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2615654 words of 99932080 available 53 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 53 bonding pattern(s); 5 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 3.74 kcal/mol for reference 3 Delocalization list threshold set to 1.13 kcal/mol for reference 4 Delocalization list threshold set to 3.48 kcal/mol for reference 5 Reference 1: rho*=1.38112, f(w)=0.97688 converged after 85 iterations Reference 2: rho*=1.46926, f(w)=0.97863 converged after 95 iterations Reference 3: rho*=1.92602, f(w)=0.93682 converged after 58 iterations Warning: reference structure has lower weight than 3 of the secondaries Reference 4: rho*=1.88248, f(w)=0.81284 converged after 143 iterations low weight, neglected in multi-reference treatment Reference 5: rho*=1.84325, f(w)=0.94013 converged after 74 iterations Warning: reference structure has lower weight than 2 of the secondaries Multi-ref( 4): D(W)=0.03885, F(W)=0.32165 converged after 220 iterations 3 reference structures have low weight (<35.0% of 21.3%); discarded Multi-ref( 2): D(W)=0.03897, F(W)=0.31961 converged after 215 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.51471 1.38112 0.07182 0.97688 0.98520 0.98520 2 0.48529 1.46926 0.07779 0.97863 0.98631 0.98631 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2. O 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 1 0 0 0 2 0 0 0 0 0 0 0 0 4. C 0 0 1 0 2 0 0 0 0 0 0 0 1 0 0 0 5. C 0 0 0 2 0 1 0 0 0 0 0 1 0 0 0 0 6. C 0 0 0 0 1 0 2 0 0 0 1 0 0 0 0 0 7. C 0 0 0 0 0 2 0 1 0 1 0 0 0 0 0 0 8. C 0 0 2 0 0 0 1 0 1 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 14. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 34.92 2* 32.00 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8 3 4.10 ( C 3- C 8), ( C 6- C 7), C 7- C 8, C 6 4 (2) 3.60 O 2- C 3, ( C 3- C 8), ( O 2), C 8 5 3.10 O 2- C 3, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( O 2), C 4 6 2.51 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 8 7 2.05 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 4 8 2.02 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 9 1.79 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5 10 (2) 0.57 C 1- O 2, ( C 1- H 15), ( O 2), H 15 11 (2) 0.57 C 1- O 2, ( C 1- H 16), ( O 2), H 16 12 (2) 0.54 C 1- O 2, ( C 1- H 15), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( O 2), H 15 13 (2) 0.54 C 1- O 2, ( C 1- H 16), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( O 2), H 16 14 0.30 O 2- C 3, C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( O 2), C 8 15 0.28 C 6- C 7, ( C 6- H 11), ( C 7- C 8), C 8 16 0.26 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- H 11), C 8 17 0.25 ( O 2- C 3), C 3- C 4, ( C 4- H 13), O 2 18 0.25 ( C 1- O 2), O 2- C 3, ( C 3- C 4), C 1 19 0.25 C 1- O 2, ( C 1- H 14), ( O 2), H 14 20 0.24 ( C 3- C 4), C 3- C 8, ( C 8- H 9), C 4 21 0.24 ( O 2- C 3), C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- H 13), C 5- C 6, ( C 6- C 7), C 7- C 8, O 2 22 0.23 ( C 1- O 2), O 2- C 3, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 1 23 0.23 C 1- O 2, ( C 1- H 14), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( O 2), H 14 24 0.23 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 4 25 0.21 ( O 2- C 3), C 3- C 8, ( C 7- C 8), O 2 26 0.21 ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 6 27 0.20 ( O 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), O 2 28 0.20 ( C 3- C 4), C 4- C 5, ( C 5- H 12), C 3 29 0.20 ( C 3- C 8), C 7- C 8, ( C 7- H 10), C 3 30 0.20 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 8- H 9), C 6 31 0.19 ( C 3- C 8), C 5- C 6, ( C 5- H 12), ( C 6- C 7), C 7- C 8, C 3 32 0.19 ( C 5- C 6), C 6- C 7, ( C 7- H 10), C 5 33 0.19 C 1- O 2, ( C 1- H 14), ( O 2- C 3), C 3 34 0.19 C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 7- H 10), C 3 35 0.18 ( O 2- C 3), C 3- C 4, ( C 4- C 5), C 5 36 0.18 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 7- C 8, ( C 7- H 10), C 5 37 0.18 C 1- O 2, ( C 1- H 14), ( O 2- C 3), C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 3 38 0.17 ( O 2- C 3), C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 5 39 0.17 C 5- C 6, ( C 5- H 12), ( C 6- C 7), C 7 40 0.16 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 12), ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7 41 0.14 ( C 3- C 8), C 7- C 8, ( C 7- H 10), H 10 42 0.13 C 3- C 4, ( C 3- C 8), ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 7- H 10), H 10 43 0.13 ( C 1- O 2), O 2- C 3, ( C 3- C 4), C 4 44 0.13 ( O 2- C 3), C 3- C 4, ( C 4- C 5), O 2 45 0.12 ( C 1- O 2), O 2- C 3, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, C 4 46 0.12 ( C 5- C 6), C 6- C 7, ( C 7- H 10), H 10 47 0.12 ( C 7- C 8), ( C 8- H 9), C 8, H 9 48 0.12 C 6- C 7, ( C 6- H 11), ( C 7- C 8), H 11 49 0.12 ( O 2- C 3), C 3- C 4, C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, O 2 50 0.11 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 7- C 8, ( C 7- H 10), H 10 51 0.11 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- H 11), H 11 52 0.11 C 3- C 4, ( C 3- C 8), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 8- H 9), C 8, H 9 53 0.11 C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6 54 0.11 ( C 4- C 5), C 5- C 6, ( C 6- H 11), C 4 55 0.11 ( C 3- C 8), ( C 6- C 7), C 7- C 8, C 3 56 0.10 C 3- C 4, ( C 3- C 8), ( C 4- H 13), C 8 57 0.10 ( C 4- C 5), ( C 4- H 13), C 4, H 13 58 0.10 ( C 4- C 5), ( C 5- H 12), C 5, H 12 59 0.10 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), ( C 4- H 13), C 5- C 6, ( C 6- C 7), C 7- C 8, C 4, H 13 60 0.10 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 5- H 12), ( C 6- C 7), C 7- C 8, C 5, H 12 61 0.10 C 3- C 4, ( C 3- C 8), ( C 4- H 13), ( C 6- C 7), C 7- C 8, C 6 62 0.10 ( C 3- C 8), ( C 8- H 9), C 8, H 9 63-113 3.42 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0048 1.0232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.6342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.3890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. O t 1.0232 1.9147 1.0586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6342 --- 0.6424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3890 --- 0.4162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0586 0.0166 1.4225 0.0000 0.0000 0.0000 1.4496 0.0000 c 0.0000 0.6424 --- 1.3552 0.0000 0.0000 0.0000 1.3853 0.0000 i 0.0000 0.4162 --- 0.0674 0.0000 0.0000 0.0000 0.0643 0.0000 4. C t 0.0000 0.0000 1.4225 0.0670 1.4889 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.3552 --- 1.4391 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0674 --- 0.0498 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4889 0.0330 1.4515 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4391 --- 1.4031 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0498 --- 0.0484 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4515 0.0540 1.4942 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.4031 --- 1.4318 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0484 --- 0.0624 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4942 0.0290 1.4549 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4318 --- 1.3877 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0624 --- 0.0672 0.0000 8. C t 0.0000 0.0000 1.4496 0.0000 0.0000 0.0000 1.4549 0.0810 0.9840 c 0.0000 0.0000 1.3853 0.0000 0.0000 0.0000 1.3877 --- 0.7468 i 0.0000 0.0000 0.0643 0.0000 0.0000 0.0000 0.0672 --- 0.2371 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9840 0.0073 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7468 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2371 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9854 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7479 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2375 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9857 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7484 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2372 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.9858 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7476 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2382 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.9840 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7376 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2464 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7630 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.9915 0.9890 0.9890 c 0.0000 0.0000 0.0000 0.0000 0.7630 0.7765 0.7765 i 0.0000 0.0000 0.0000 0.0000 0.2285 0.2125 0.2125 2. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.9840 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7376 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2464 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.9858 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7476 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2382 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.9857 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7484 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2372 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9854 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0070 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0070 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0048 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0110 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0110 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9927 2.9502 1.0425 2. O 2.0818 1.2766 0.8052 3. C 3.9308 3.3829 0.5479 4. C 3.8955 3.5319 0.3636 5. C 3.9262 3.5898 0.3364 6. C 3.9314 3.5834 0.3480 7. C 3.9346 3.5674 0.3671 8. C 3.8885 3.5199 0.3686 9. H 0.9840 0.7468 0.2371 10. H 0.9854 0.7479 0.2375 11. H 0.9857 0.7484 0.2372 12. H 0.9858 0.7476 0.2382 13. H 0.9840 0.7376 0.2464 14. H 0.9915 0.7630 0.2285 15. H 0.9890 0.7765 0.2125 16. H 0.9890 0.7765 0.2125 $NRTSTR STR ! Wgt = 34.92% LONE 2 2 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 3 4 D 3 8 D 4 5 S 4 13 S 5 6 S 5 12 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 END END STR ! Wgt = 32.00% LONE 2 2 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 D 3 4 S 3 8 S 4 5 S 4 13 D 5 6 S 5 12 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 END END $END Maximum scratch memory used by NBO was 2764355 words Maximum scratch memory used by G09NBO was 103900 words Read Unf file /scratch/webmo-13362/44639/Gau-6321.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C7H8O anisole NAtoms= 16 NBasis= 136 NBsUse= 136 ICharg= 0 Multip= 1 NE= 58 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 16 LenBuf= 4000 N= 16 0 0 0 0 Recovered energy= -346.771316426 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-13\SP\RB3LYP\6-31G(d)\C7H8O1\BESSELMAN\01-Dec-2016\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C7H8O anisole\\0,1\C\O,1,1.417608154\C,2,1.366925267,1,118.1953503\C, 3,1.403030649,2,115.5757651,1,180.,0\C,4,1.390053481,3,120.0187924,2,1 80.,0\C,5,1.399540321,4,120.5665149,3,0.,0\C,6,1.392705575,5,119.17451 46,4,0.,0\C,3,1.399884077,4,119.8307914,5,0.,0\H,8,1.084108698,3,120.9 999421,4,180.,0\H,7,1.087095155,6,120.0544211,5,180.,0\H,6,1.086100861 ,5,120.4150899,4,180.,0\H,5,1.086965247,6,120.0969924,7,180.,0\H,4,1.0 85701955,5,121.5382727,6,180.,0\H,1,1.091683817,2,105.9569641,3,180.,0 \H,1,1.098347262,2,111.6432133,3,-61.17738523,0\H,1,1.098347262,2,111. 6432133,3,61.17738523,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-346.7 713164\RMSD=4.891e-09\Dipole=0.085116,0.,-0.508118\Quadrupole=-0.13491 42,-4.0001876,4.1351018,0.,1.4886946,0.\PG=CS [SG(C7H6O1),X(H2)]\\@ YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 2 minutes 42.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 1 10:32:09 2016.