Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513492/Gau-13188.inp" -scrdir="/scratch/webmo-13362/513492/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13189. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Ace tonitrile) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,70=2201,72=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ---------------------- C4H9Br S-2-bromobutane ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 Br 2 B9 1 A8 3 D7 0 H 2 B10 1 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.51963 B2 1.52426 B3 1.52989 B4 1.09506 B5 1.09454 B6 1.09663 B7 1.10031 B8 1.0971 B9 2.02873 B10 1.09161 B11 1.09317 B12 1.09471 B13 1.09765 A1 114.22883 A2 115.18174 A3 110.53897 A4 111.06026 A5 111.06177 A6 105.89274 A7 109.13112 A8 107.91452 A9 111.32342 A10 111.54436 A11 111.17705 A12 108.92997 D1 -175.55191 D2 177.56438 D3 -62.32999 D4 57.87662 D5 -54.70472 D6 59.45178 D7 122.00533 D8 -126.87327 D9 -178.72591 D10 -57.27263 D11 61.88486 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.519633 3 6 0 1.389989 0.000000 2.145160 4 6 0 1.417143 -0.107375 3.671032 5 1 0 2.449193 -0.143979 4.035296 6 1 0 0.921321 0.751252 4.134632 7 1 0 0.907915 -1.017077 4.011215 8 1 0 1.915681 -0.863729 1.711223 9 1 0 1.934067 0.892641 1.812301 10 35 0 -1.023091 1.636950 2.143665 11 1 0 -0.610176 -0.813468 1.916577 12 1 0 -1.016541 0.022609 -0.401435 13 1 0 0.551879 0.858737 -0.395466 14 1 0 0.489287 -0.915771 -0.356092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519633 0.000000 3 C 2.556126 1.524255 0.000000 4 C 3.936534 2.578438 1.529886 0.000000 5 H 4.722593 3.513949 2.171464 1.095059 0.000000 6 H 4.302139 2.872531 2.177621 1.094535 1.773612 7 H 4.236579 2.840200 2.179221 1.096629 1.771558 8 H 2.710008 2.110111 1.100309 2.159041 2.490781 9 H 2.796759 2.150135 1.097098 2.173044 2.506320 10 Br 2.884721 2.028727 2.915915 3.366046 4.336673 11 H 2.169634 1.091609 2.171322 2.772490 3.781127 12 H 1.093168 2.173561 3.503861 4.746019 5.632374 13 H 1.094712 2.170162 2.809739 4.268308 4.923097 14 H 1.097652 2.143917 2.811790 4.210955 4.870439 6 7 8 9 10 6 H 0.000000 7 H 1.772682 0.000000 8 H 3.077308 2.515765 0.000000 9 H 2.537492 3.087917 1.759372 0.000000 10 Br 2.920471 3.776293 3.882883 3.067341 0.000000 11 H 3.116665 2.594912 2.534689 3.065103 2.495318 12 H 4.986194 4.925034 3.721134 3.789944 3.013913 13 H 4.546408 4.802528 3.043843 2.604962 3.087609 14 H 4.809597 4.388494 2.512190 3.171699 3.879749 11 12 13 14 11 H 0.000000 12 H 2.497466 0.000000 13 H 3.080939 1.777382 0.000000 14 H 2.526719 1.774861 1.776049 0.000000 Stoichiometry C4H9Br Framework group C1[X(C4H9Br)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170329 2.152769 -0.018315 2 6 0 -0.504669 0.722922 0.372885 3 6 0 -1.726032 0.149665 -0.336341 4 6 0 -2.145866 -1.249411 0.118496 5 1 0 -3.052131 -1.568396 -0.406944 6 1 0 -1.357905 -1.981694 -0.083708 7 1 0 -2.357001 -1.267207 1.194461 8 1 0 -2.546799 0.856091 -0.141447 9 1 0 -1.553682 0.166727 -1.419682 10 35 0 1.115393 -0.429552 -0.030772 11 1 0 -0.593168 0.618036 1.455833 12 1 0 0.723818 2.511636 0.498147 13 1 0 -0.010163 2.240300 -1.097703 14 1 0 -1.010349 2.803163 0.257716 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7960655 2.2122159 1.4847070 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 0.3047524880D+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 **** 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 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 **** 6 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 **** 7 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 **** 8 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 **** 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 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+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 **** There are 108 symmetry adapted cartesian basis functions of A symmetry. There are 108 symmetry adapted basis functions of A symmetry. 108 basis functions, 231 primitive gaussians, 108 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 336.8109215811 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.170329 2.152769 -0.018315 2 C 2 1.9255 1.100 -0.504669 0.722922 0.372885 3 C 3 1.9255 1.100 -1.726032 0.149665 -0.336341 4 C 4 1.9255 1.100 -2.145866 -1.249411 0.118496 5 H 5 1.4430 1.100 -3.052131 -1.568396 -0.406944 6 H 6 1.4430 1.100 -1.357905 -1.981694 -0.083708 7 H 7 1.4430 1.100 -2.357001 -1.267207 1.194461 8 H 8 1.4430 1.100 -2.546799 0.856091 -0.141447 9 H 9 1.4430 1.100 -1.553682 0.166727 -1.419682 10 Br 10 2.0945 1.100 1.115393 -0.429552 -0.030772 11 H 11 1.4430 1.100 -0.593168 0.618036 1.455833 12 H 12 1.4430 1.100 0.723818 2.511636 0.498147 13 H 13 1.4430 1.100 -0.010163 2.240300 -1.097703 14 H 14 1.4430 1.100 -1.010349 2.803163 0.257716 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 7.45D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. 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. Inv3: Mode=1 IEnd= 4435968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1204. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 753 357. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 510. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 798 654. EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.00890 SCF Done: E(RB3LYP) = -2729.57041137 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89238 -61.85461 -56.37484 -56.37150 -56.37142 Alpha occ. eigenvalues -- -10.24788 -10.19296 -10.18644 -10.17534 -8.56553 Alpha occ. eigenvalues -- -6.51821 -6.50711 -6.50704 -2.63402 -2.63093 Alpha occ. eigenvalues -- -2.63088 -2.62203 -2.62203 -0.82817 -0.74673 Alpha occ. eigenvalues -- -0.72107 -0.63826 -0.57509 -0.47096 -0.44173 Alpha occ. eigenvalues -- -0.43533 -0.41899 -0.38145 -0.35879 -0.35070 Alpha occ. eigenvalues -- -0.34425 -0.32744 -0.27368 -0.27231 Alpha virt. eigenvalues -- -0.00317 0.09309 0.12275 0.12933 0.15490 Alpha virt. eigenvalues -- 0.16353 0.17343 0.17941 0.18112 0.19444 Alpha virt. eigenvalues -- 0.22541 0.23521 0.24777 0.30289 0.42038 Alpha virt. eigenvalues -- 0.43076 0.45137 0.46375 0.47124 0.50123 Alpha virt. eigenvalues -- 0.51253 0.51975 0.55022 0.56221 0.61479 Alpha virt. eigenvalues -- 0.62720 0.64138 0.70480 0.72543 0.73555 Alpha virt. eigenvalues -- 0.79342 0.81838 0.86147 0.87469 0.89553 Alpha virt. eigenvalues -- 0.90687 0.91243 0.92922 0.93222 0.94167 Alpha virt. eigenvalues -- 0.97278 0.98611 1.03990 1.10671 1.37730 Alpha virt. eigenvalues -- 1.41803 1.45543 1.52924 1.57969 1.61616 Alpha virt. eigenvalues -- 1.68418 1.82671 1.86602 1.90350 1.92368 Alpha virt. eigenvalues -- 1.97232 2.00706 2.06478 2.13841 2.20392 Alpha virt. eigenvalues -- 2.25167 2.29130 2.35957 2.38231 2.39369 Alpha virt. eigenvalues -- 2.54363 2.67652 2.72450 4.11465 4.23143 Alpha virt. eigenvalues -- 4.35733 4.50181 8.64967 73.33992 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.89238 -61.85461 -56.37484 -56.37150 -56.37142 1 1 C 1S 0.00000 0.00002 -0.00021 0.00008 -0.00005 2 2S -0.00009 -0.00073 -0.00095 0.00050 -0.00027 3 2PX -0.00002 -0.00014 -0.00027 0.00016 -0.00013 4 2PY -0.00001 -0.00005 0.00015 -0.00013 0.00007 5 2PZ 0.00002 0.00015 0.00013 -0.00005 0.00001 6 3S 0.00006 0.00063 0.00578 -0.00208 0.00097 7 3PX 0.00016 0.00138 0.00177 -0.00075 0.00103 8 3PY -0.00049 -0.00425 -0.00382 0.00224 -0.00100 9 3PZ -0.00009 -0.00078 -0.00093 0.00012 0.00003 10 4XX 0.00003 0.00026 -0.00042 0.00012 -0.00016 11 4YY 0.00009 0.00079 0.00002 -0.00012 0.00006 12 4ZZ 0.00004 0.00030 -0.00031 0.00012 -0.00002 13 4XY -0.00002 -0.00015 -0.00016 0.00001 -0.00004 14 4XZ 0.00000 0.00002 0.00009 -0.00008 0.00001 15 4YZ 0.00000 0.00000 0.00010 0.00006 0.00004 16 2 C 1S 0.00003 0.00023 0.00048 -0.00005 0.00002 17 2S 0.00021 0.00185 0.00270 -0.00028 0.00015 18 2PX -0.00018 -0.00153 0.00037 -0.00006 0.00021 19 2PY 0.00011 0.00095 -0.00029 -0.00009 -0.00004 20 2PZ 0.00004 0.00032 -0.00019 0.00005 -0.00009 21 3S -0.00052 -0.00450 -0.01065 0.00224 -0.00120 22 3PX 0.00019 0.00166 -0.00060 0.00068 -0.00093 23 3PY -0.00016 -0.00137 0.00019 0.00125 0.00026 24 3PZ 0.00017 0.00151 0.00305 -0.00058 0.00057 25 4XX -0.00013 -0.00117 -0.00010 -0.00007 0.00002 26 4YY -0.00008 -0.00068 0.00036 0.00008 -0.00006 27 4ZZ -0.00000 -0.00001 0.00108 -0.00014 0.00003 28 4XY 0.00006 0.00056 0.00070 0.00001 -0.00008 29 4XZ 0.00003 0.00027 0.00033 -0.00009 -0.00002 30 4YZ -0.00003 -0.00027 -0.00032 -0.00014 0.00001 31 3 C 1S 0.00000 -0.00000 -0.00024 -0.00004 -0.00006 32 2S -0.00008 -0.00070 -0.00101 -0.00015 -0.00029 33 2PX 0.00001 0.00009 -0.00031 -0.00015 -0.00020 34 2PY 0.00003 0.00025 0.00032 0.00016 0.00010 35 2PZ 0.00002 0.00020 0.00018 0.00003 -0.00001 36 3S 0.00006 0.00060 0.00629 -0.00041 0.00098 37 3PX 0.00050 0.00436 0.00468 0.00118 0.00146 38 3PY -0.00001 -0.00009 -0.00111 -0.00044 -0.00113 39 3PZ -0.00010 -0.00089 -0.00098 -0.00054 0.00013 40 4XX 0.00010 0.00081 -0.00006 0.00003 0.00000 41 4YY 0.00001 0.00005 -0.00051 -0.00015 -0.00015 42 4ZZ 0.00003 0.00025 -0.00040 -0.00006 -0.00005 43 4XY 0.00000 0.00001 0.00003 -0.00001 0.00002 44 4XZ 0.00001 0.00009 0.00001 0.00008 0.00001 45 4YZ 0.00002 0.00016 -0.00003 0.00004 -0.00007 46 4 C 1S -0.00000 -0.00003 -0.00005 -0.00002 0.00004 47 2S -0.00003 -0.00027 -0.00006 -0.00004 0.00018 48 2PX -0.00003 -0.00025 -0.00030 -0.00028 0.00008 49 2PY -0.00004 -0.00034 -0.00025 -0.00026 -0.00004 50 2PZ -0.00003 -0.00026 -0.00018 -0.00014 0.00006 51 3S -0.00014 -0.00123 -0.00071 -0.00114 -0.00138 52 3PX 0.00001 0.00004 -0.00024 0.00060 -0.00102 53 3PY 0.00038 0.00330 0.00068 0.00184 -0.00021 54 3PZ 0.00020 0.00177 0.00165 0.00101 -0.00006 55 4XX 0.00002 0.00012 -0.00025 -0.00008 0.00003 56 4YY 0.00001 0.00005 -0.00005 0.00008 0.00009 57 4ZZ -0.00001 -0.00011 -0.00020 -0.00011 0.00007 58 4XY 0.00001 0.00007 -0.00013 0.00001 -0.00005 59 4XZ -0.00000 -0.00003 0.00006 -0.00009 0.00008 60 4YZ -0.00001 -0.00011 -0.00001 -0.00005 0.00001 61 5 H 1S 0.00003 0.00026 0.00010 0.00024 -0.00001 62 2S 0.00014 0.00122 0.00082 0.00094 -0.00032 63 6 H 1S -0.00006 -0.00057 -0.00008 -0.00056 0.00016 64 2S 0.00059 0.00519 0.00109 0.00285 0.00038 65 7 H 1S -0.00002 -0.00018 -0.00006 -0.00008 0.00008 66 2S -0.00011 -0.00100 -0.00111 -0.00036 0.00015 67 8 H 1S 0.00005 0.00041 0.00024 0.00015 0.00016 68 2S 0.00016 0.00142 0.00115 0.00065 0.00065 69 9 H 1S -0.00009 -0.00080 -0.00080 -0.00023 -0.00040 70 2S 0.00013 0.00116 -0.00082 0.00002 0.00065 71 10 Br 1S 0.99478 -0.42158 -0.00012 0.00003 0.00003 72 2S 0.03196 1.16607 0.00183 0.00011 0.00006 73 3S -0.04227 -0.27581 -0.00376 -0.00047 -0.00031 74 4S -0.04248 -0.39761 -0.00248 -0.00033 -0.00018 75 5S -0.02412 -0.20937 0.00173 0.00045 0.00021 76 6S -0.01894 -0.16481 -0.01319 -0.00235 -0.00103 77 7PX -0.00002 -0.00065 0.79220 0.56532 0.08616 78 7PY 0.00001 0.00044 -0.54162 0.78910 -0.19655 79 7PZ 0.00000 0.00017 -0.18331 0.11161 0.95327 80 8PX 0.00006 0.00049 0.04995 0.03545 0.00543 81 8PY -0.00003 -0.00024 -0.03415 0.04947 -0.01234 82 8PZ -0.00001 -0.00003 -0.01151 0.00699 0.05966 83 9PX -0.00029 -0.00247 -0.01614 -0.01077 -0.00178 84 9PY 0.00014 0.00123 0.01100 -0.01492 0.00381 85 9PZ 0.00002 0.00021 0.00348 -0.00207 -0.01757 86 10PX 0.00051 0.00448 0.00753 0.00540 0.00068 87 10PY -0.00026 -0.00225 -0.00504 0.00681 -0.00160 88 10PZ -0.00006 -0.00054 -0.00144 0.00091 0.00779 89 11XX 0.04043 0.35701 0.00364 0.00049 0.00030 90 11YY 0.04043 0.35697 0.00365 0.00044 0.00030 91 11ZZ 0.04042 0.35687 0.00359 0.00044 0.00029 92 11XY 0.00000 -0.00001 0.00003 0.00001 0.00001 93 11XZ -0.00000 -0.00001 0.00001 0.00001 0.00001 94 11YZ 0.00000 0.00002 0.00000 0.00001 -0.00000 95 12XX 0.01043 0.09057 0.00482 0.00021 0.00045 96 12YY 0.01044 0.09067 0.00469 0.00092 0.00041 97 12ZZ 0.01051 0.09125 0.00492 0.00075 0.00056 98 12XY -0.00001 -0.00008 -0.00032 -0.00008 -0.00007 99 12XZ 0.00001 0.00005 -0.00008 -0.00007 -0.00025 100 12YZ -0.00001 -0.00009 -0.00002 -0.00004 0.00014 101 11 H 1S 0.00000 0.00001 -0.00014 -0.00000 0.00018 102 2S 0.00032 0.00280 0.00162 0.00012 -0.00117 103 12 H 1S -0.00007 -0.00060 -0.00049 0.00051 -0.00006 104 2S 0.00026 0.00227 -0.00019 -0.00088 -0.00061 105 13 H 1S -0.00008 -0.00068 -0.00061 0.00027 -0.00036 106 2S 0.00015 0.00130 -0.00060 -0.00003 0.00059 107 14 H 1S 0.00004 0.00034 0.00012 -0.00008 0.00007 108 2S 0.00021 0.00185 0.00106 -0.00076 0.00056 6 7 8 9 10 O O O O O Eigenvalues -- -10.24788 -10.19296 -10.18644 -10.17534 -8.56553 1 1 C 1S 0.00176 -0.00055 0.99291 0.00007 0.00003 2 2S -0.00023 -0.00020 0.05014 -0.00019 0.00100 3 2PX 0.00001 0.00009 -0.00009 0.00003 0.00024 4 2PY 0.00005 0.00006 -0.00017 -0.00002 0.00002 5 2PZ -0.00006 0.00003 0.00001 0.00002 -0.00022 6 3S 0.00529 0.00050 -0.01722 0.00139 -0.00131 7 3PX -0.00036 -0.00025 0.00046 -0.00040 -0.00214 8 3PY -0.00224 0.00004 0.00114 -0.00060 0.00631 9 3PZ 0.00045 -0.00016 -0.00018 0.00005 0.00118 10 4XX -0.00015 -0.00004 -0.00911 -0.00006 -0.00027 11 4YY -0.00037 -0.00005 -0.00922 0.00001 -0.00100 12 4ZZ -0.00014 -0.00006 -0.00912 -0.00006 -0.00027 13 4XY -0.00008 0.00000 -0.00003 0.00003 0.00024 14 4XZ 0.00002 0.00005 0.00001 -0.00001 -0.00001 15 4YZ 0.00014 -0.00001 0.00004 -0.00001 -0.00001 16 2 C 1S 0.99321 -0.00217 -0.00199 0.00002 -0.00033 17 2S 0.04989 -0.00033 -0.00022 -0.00012 -0.00261 18 2PX 0.00051 0.00008 -0.00004 0.00006 0.00216 19 2PY -0.00029 0.00001 -0.00016 0.00017 -0.00135 20 2PZ -0.00019 0.00006 0.00004 -0.00002 -0.00044 21 3S -0.02077 0.00488 0.00398 -0.00016 0.00619 22 3PX -0.00030 -0.00210 0.00054 -0.00022 -0.00250 23 3PY 0.00011 -0.00096 0.00220 -0.00114 0.00212 24 3PZ 0.00142 -0.00088 -0.00025 0.00031 -0.00224 25 4XX -0.00883 -0.00033 -0.00015 -0.00004 0.00174 26 4YY -0.00873 -0.00016 -0.00037 -0.00010 0.00100 27 4ZZ -0.00852 -0.00016 -0.00009 -0.00004 0.00001 28 4XY 0.00014 -0.00005 -0.00004 0.00001 -0.00094 29 4XZ 0.00002 -0.00015 -0.00000 0.00004 -0.00043 30 4YZ -0.00006 -0.00006 0.00008 0.00001 0.00040 31 3 C 1S 0.00191 0.99302 0.00047 -0.00619 0.00005 32 2S -0.00027 0.05021 -0.00014 -0.00051 0.00097 33 2PX -0.00005 0.00012 -0.00004 0.00001 -0.00006 34 2PY -0.00000 0.00006 -0.00015 0.00019 -0.00037 35 2PZ -0.00007 0.00012 0.00004 -0.00007 -0.00028 36 3S 0.00534 -0.01987 0.00022 0.00423 -0.00125 37 3PX 0.00220 -0.00075 0.00028 -0.00072 -0.00648 38 3PY 0.00091 0.00032 0.00105 -0.00214 0.00027 39 3PZ 0.00094 -0.00106 -0.00043 0.00055 0.00134 40 4XX -0.00028 -0.00893 -0.00004 -0.00011 -0.00102 41 4YY -0.00020 -0.00895 -0.00008 -0.00030 0.00001 42 4ZZ -0.00022 -0.00888 -0.00007 -0.00009 -0.00020 43 4XY -0.00008 -0.00005 0.00001 -0.00008 0.00002 44 4XZ -0.00015 -0.00007 0.00003 -0.00001 -0.00012 45 4YZ -0.00005 0.00003 0.00002 0.00010 -0.00021 46 4 C 1S -0.00008 0.00595 -0.00014 0.99291 0.00005 47 2S -0.00017 0.00001 -0.00019 0.05002 0.00032 48 2PX -0.00008 0.00002 -0.00002 0.00003 0.00040 49 2PY -0.00008 -0.00008 0.00001 0.00007 0.00049 50 2PZ -0.00004 0.00006 -0.00001 0.00001 0.00037 51 3S 0.00042 0.00486 0.00126 -0.01734 0.00203 52 3PX 0.00009 0.00063 0.00034 -0.00050 -0.00000 53 3PY -0.00004 0.00201 0.00053 -0.00096 -0.00478 54 3PZ 0.00025 -0.00059 -0.00004 0.00019 -0.00262 55 4XX -0.00006 -0.00018 -0.00005 -0.00909 -0.00009 56 4YY -0.00007 -0.00043 -0.00000 -0.00920 -0.00006 57 4ZZ -0.00006 -0.00020 -0.00006 -0.00910 0.00018 58 4XY -0.00000 -0.00007 0.00003 -0.00004 -0.00007 59 4XZ 0.00006 0.00001 -0.00001 0.00002 0.00004 60 4YZ -0.00001 0.00014 -0.00001 0.00004 0.00015 61 5 H 1S -0.00004 -0.00016 -0.00003 -0.00006 -0.00038 62 2S 0.00029 -0.00016 0.00010 0.00259 -0.00181 63 6 H 1S 0.00002 -0.00016 -0.00006 -0.00004 0.00083 64 2S -0.00036 -0.00005 -0.00008 0.00290 -0.00770 65 7 H 1S -0.00002 -0.00019 -0.00006 -0.00002 0.00022 66 2S -0.00036 0.00001 -0.00005 0.00278 0.00152 67 8 H 1S -0.00015 0.00009 -0.00007 -0.00013 -0.00056 68 2S -0.00003 0.00288 -0.00031 0.00008 -0.00216 69 9 H 1S -0.00020 0.00007 -0.00006 -0.00015 0.00115 70 2S -0.00009 0.00278 -0.00039 0.00004 -0.00155 71 10 Br 1S 0.00000 0.00000 0.00000 0.00000 0.16787 72 2S -0.00001 0.00002 0.00002 0.00000 -0.93967 73 3S 0.00004 -0.00004 -0.00005 -0.00001 0.86414 74 4S -0.00009 -0.00003 -0.00003 -0.00001 1.24522 75 5S -0.00126 -0.00053 -0.00050 0.00016 0.30133 76 6S 0.00454 0.00098 0.00087 -0.00047 0.24044 77 7PX -0.00001 0.00001 0.00000 0.00000 0.00183 78 7PY 0.00001 -0.00000 -0.00001 -0.00000 -0.00122 79 7PZ 0.00000 0.00000 0.00000 -0.00000 -0.00043 80 8PX 0.00005 -0.00003 -0.00001 -0.00002 -0.00465 81 8PY -0.00004 0.00001 0.00002 0.00000 0.00306 82 8PZ -0.00001 -0.00000 -0.00000 0.00001 0.00106 83 9PX -0.00027 0.00020 0.00010 0.00006 0.00331 84 9PY 0.00022 -0.00008 -0.00016 -0.00002 -0.00162 85 9PZ 0.00006 0.00003 0.00001 -0.00004 -0.00025 86 10PX -0.00179 -0.00030 -0.00022 0.00019 -0.00662 87 10PY 0.00121 0.00015 0.00027 0.00005 0.00335 88 10PZ 0.00031 -0.00005 -0.00005 0.00001 0.00081 89 11XX -0.00002 0.00001 0.00005 0.00001 -0.43696 90 11YY 0.00000 0.00005 0.00002 0.00000 -0.43767 91 11ZZ 0.00001 0.00006 0.00007 0.00001 -0.43810 92 11XY 0.00003 0.00000 0.00001 -0.00000 -0.00113 93 11XZ -0.00000 -0.00002 0.00000 0.00000 -0.00041 94 11YZ 0.00000 -0.00001 0.00001 0.00000 0.00028 95 12XX -0.00007 -0.00009 -0.00017 -0.00004 -0.13042 96 12YY -0.00043 -0.00024 -0.00003 0.00009 -0.13062 97 12ZZ -0.00071 -0.00029 -0.00029 0.00007 -0.13150 98 12XY -0.00059 0.00001 -0.00004 0.00001 0.00002 99 12XZ -0.00011 0.00012 -0.00002 0.00002 -0.00010 100 12YZ 0.00007 0.00008 -0.00008 -0.00002 0.00015 101 11 H 1S 0.00008 -0.00019 -0.00016 -0.00007 0.00003 102 2S 0.00272 -0.00010 -0.00005 -0.00025 -0.00405 103 12 H 1S -0.00015 -0.00002 -0.00004 -0.00003 0.00087 104 2S -0.00025 0.00027 0.00253 0.00012 -0.00321 105 13 H 1S -0.00019 -0.00001 -0.00000 -0.00007 0.00097 106 2S -0.00009 -0.00029 0.00274 -0.00002 -0.00177 107 14 H 1S -0.00017 -0.00001 -0.00002 -0.00007 -0.00047 108 2S -0.00003 -0.00040 0.00273 -0.00011 -0.00277 11 12 13 14 15 O O O O O Eigenvalues -- -6.51821 -6.50711 -6.50704 -2.63402 -2.63093 1 1 C 1S 0.00012 -0.00000 -0.00006 -0.00005 -0.00001 2 2S 0.00065 -0.00004 -0.00036 -0.00024 -0.00006 3 2PX 0.00017 0.00001 -0.00014 -0.00010 -0.00008 4 2PY -0.00008 0.00001 0.00009 0.00032 0.00005 5 2PZ -0.00009 0.00002 0.00003 -0.00001 0.00004 6 3S -0.00354 0.00025 0.00132 0.00026 0.00028 7 3PX -0.00124 -0.00028 0.00086 0.00021 -0.00019 8 3PY 0.00257 -0.00036 -0.00164 -0.00038 -0.00047 9 3PZ 0.00065 -0.00006 -0.00006 -0.00014 -0.00106 10 4XX 0.00022 0.00004 -0.00010 -0.00005 -0.00003 11 4YY -0.00007 0.00002 0.00010 -0.00023 0.00002 12 4ZZ 0.00016 -0.00002 -0.00005 -0.00016 -0.00005 13 4XY 0.00011 0.00001 -0.00003 0.00002 0.00008 14 4XZ -0.00005 0.00002 0.00004 -0.00006 -0.00001 15 4YZ -0.00005 -0.00004 -0.00001 0.00001 0.00010 16 2 C 1S -0.00028 0.00001 0.00004 0.00041 0.00002 17 2S -0.00192 0.00002 0.00022 -0.00093 0.00011 18 2PX -0.00017 -0.00009 0.00012 -0.00081 -0.00032 19 2PY 0.00015 0.00007 0.00003 0.00061 -0.00010 20 2PZ 0.00010 0.00003 -0.00007 0.00022 -0.00042 21 3S 0.00652 -0.00026 -0.00164 0.00595 -0.00067 22 3PX 0.00042 0.00025 -0.00075 0.00289 0.00194 23 3PY -0.00016 -0.00066 -0.00051 -0.00216 0.00019 24 3PZ -0.00196 -0.00010 0.00057 -0.00048 0.00270 25 4XX 0.00024 0.00001 0.00002 -0.00085 -0.00000 26 4YY -0.00009 0.00001 -0.00005 -0.00049 0.00000 27 4ZZ -0.00055 0.00002 0.00008 -0.00017 0.00007 28 4XY -0.00050 0.00003 -0.00004 0.00059 -0.00002 29 4XZ -0.00022 0.00003 0.00005 0.00022 -0.00001 30 4YZ 0.00021 0.00006 0.00006 -0.00015 -0.00007 31 3 C 1S 0.00014 0.00004 -0.00001 -0.00006 0.00006 32 2S 0.00069 0.00022 -0.00004 -0.00026 0.00023 33 2PX 0.00018 0.00016 -0.00001 -0.00034 0.00041 34 2PY -0.00020 -0.00011 -0.00004 0.00005 -0.00018 35 2PZ -0.00013 -0.00001 -0.00002 -0.00009 -0.00003 36 3S -0.00376 -0.00022 0.00064 0.00054 0.00086 37 3PX -0.00312 -0.00133 0.00001 0.00031 -0.00050 38 3PY 0.00072 0.00079 -0.00022 -0.00039 0.00205 39 3PZ 0.00072 0.00015 0.00034 0.00020 0.00067 40 4XX -0.00004 -0.00004 -0.00002 -0.00025 0.00021 41 4YY 0.00027 0.00011 0.00001 -0.00008 0.00016 42 4ZZ 0.00021 0.00004 0.00001 -0.00016 0.00010 43 4XY -0.00002 0.00000 0.00002 -0.00002 0.00001 44 4XZ -0.00001 -0.00003 -0.00003 -0.00005 -0.00004 45 4YZ 0.00002 0.00002 -0.00004 0.00005 0.00004 46 4 C 1S 0.00004 -0.00001 0.00002 0.00001 -0.00002 47 2S 0.00010 -0.00008 0.00010 0.00007 -0.00012 48 2PX 0.00020 0.00007 0.00019 -0.00006 0.00013 49 2PY 0.00016 0.00013 0.00012 0.00002 0.00009 50 2PZ 0.00012 0.00002 0.00010 0.00003 0.00003 51 3S 0.00030 0.00117 0.00014 -0.00055 0.00137 52 3PX 0.00008 0.00031 -0.00076 -0.00008 0.00019 53 3PY -0.00055 -0.00070 -0.00110 -0.00034 -0.00000 54 3PZ -0.00112 -0.00038 -0.00059 -0.00012 -0.00070 55 4XX 0.00015 0.00002 0.00005 -0.00001 0.00008 56 4YY 0.00004 -0.00006 -0.00000 -0.00000 -0.00004 57 4ZZ 0.00012 0.00001 0.00007 -0.00001 0.00001 58 4XY 0.00008 0.00002 -0.00003 -0.00004 0.00006 59 4XZ -0.00003 -0.00001 0.00007 -0.00000 -0.00001 60 4YZ 0.00000 0.00002 0.00003 -0.00001 -0.00002 61 5 H 1S -0.00006 -0.00009 -0.00013 0.00002 -0.00010 62 2S -0.00058 -0.00021 -0.00068 -0.00005 -0.00024 63 6 H 1S 0.00006 0.00014 0.00035 0.00005 0.00007 64 2S -0.00076 -0.00146 -0.00146 -0.00002 -0.00066 65 7 H 1S 0.00006 -0.00000 0.00007 0.00006 -0.00002 66 2S 0.00076 0.00008 0.00025 0.00007 0.00029 67 8 H 1S -0.00016 -0.00014 -0.00001 -0.00003 -0.00018 68 2S -0.00082 -0.00066 -0.00007 0.00054 -0.00104 69 9 H 1S 0.00050 0.00030 -0.00005 -0.00005 0.00021 70 2S 0.00051 -0.00044 0.00027 -0.00002 0.00025 71 10 Br 1S 0.00078 -0.00000 -0.00000 0.00043 -0.00000 72 2S -0.00500 -0.00006 -0.00000 -0.00273 -0.00001 73 3S 0.00601 0.00019 0.00003 0.00325 0.00006 74 4S 0.00558 -0.00001 -0.00000 0.00430 -0.00003 75 5S -0.00107 -0.00048 -0.00021 0.00235 -0.00027 76 6S 0.00964 0.00154 0.00077 -0.01201 0.00067 77 7PX -0.34771 -0.18953 -0.17160 0.00079 -0.00042 78 7PY 0.23929 -0.13960 -0.33102 -0.00055 -0.00034 79 7PZ 0.08983 -0.36189 0.21758 -0.00021 -0.00073 80 8PX 0.85325 0.46516 0.42118 -0.00206 0.00109 81 8PY -0.58718 0.34262 0.81244 0.00143 0.00089 82 8PZ -0.22044 0.88821 -0.53403 0.00054 0.00191 83 9PX 0.02308 0.01189 0.01063 0.00004 -0.00009 84 9PY -0.01586 0.00861 0.02059 -0.00002 -0.00018 85 9PZ -0.00576 0.02221 -0.01334 -0.00004 -0.00043 86 10PX -0.00626 -0.00319 -0.00303 0.00400 -0.00056 87 10PY 0.00423 -0.00227 -0.00520 -0.00284 -0.00048 88 10PZ 0.00139 -0.00547 0.00329 -0.00097 -0.00076 89 11XX -0.00405 -0.00135 -0.00114 -0.47159 0.64621 90 11YY -0.00299 0.00049 0.00144 0.03423 -0.35853 91 11ZZ -0.00213 0.00047 -0.00037 0.43313 -0.28779 92 11XY 0.00158 -0.00005 -0.00078 0.77071 0.04398 93 11XZ 0.00059 -0.00117 0.00095 0.28923 0.54709 94 11YZ -0.00041 0.00103 -0.00025 -0.19676 -0.52003 95 12XX -0.00355 -0.00033 0.00010 -0.00907 0.01423 96 12YY -0.00342 -0.00057 -0.00026 0.00298 -0.00830 97 12ZZ -0.00353 -0.00058 -0.00014 0.01260 -0.00667 98 12XY 0.00028 0.00008 -0.00000 0.01847 0.00103 99 12XZ 0.00007 0.00014 -0.00006 0.00689 0.01228 100 12YZ -0.00001 -0.00005 0.00007 -0.00471 -0.01162 101 11 H 1S 0.00007 -0.00008 0.00007 -0.00050 -0.00036 102 2S -0.00115 0.00063 -0.00060 -0.00009 -0.00082 103 12 H 1S 0.00032 -0.00017 -0.00028 -0.00005 -0.00007 104 2S 0.00003 0.00075 0.00028 -0.00004 0.00051 105 13 H 1S 0.00039 0.00008 -0.00028 -0.00005 -0.00003 106 2S 0.00036 -0.00031 0.00034 -0.00013 -0.00066 107 14 H 1S -0.00010 -0.00001 0.00008 -0.00001 0.00003 108 2S -0.00077 0.00000 0.00069 0.00050 0.00026 16 17 18 19 20 O O O O O Eigenvalues -- -2.63088 -2.62203 -2.62203 -0.82817 -0.74673 1 1 C 1S 0.00006 -0.00001 -0.00007 0.08040 0.04373 2 2S 0.00027 -0.00008 -0.00036 -0.15202 -0.08324 3 2PX 0.00023 -0.00005 -0.00014 0.01325 -0.01249 4 2PY -0.00037 0.00002 0.00009 0.05308 0.01364 5 2PZ -0.00006 -0.00002 0.00005 -0.01068 -0.00610 6 3S 0.00079 0.00034 0.00209 -0.11227 -0.07413 7 3PX -0.00159 0.00011 0.00075 0.00237 -0.00475 8 3PY 0.00033 -0.00038 -0.00122 0.00530 0.00283 9 3PZ 0.00041 -0.00033 0.00013 -0.00151 -0.00041 10 4XX 0.00018 -0.00002 -0.00015 0.00089 0.00031 11 4YY 0.00016 0.00002 -0.00003 -0.00525 -0.00077 12 4ZZ 0.00012 -0.00004 -0.00009 0.00134 0.00001 13 4XY 0.00001 0.00002 0.00000 -0.00177 0.00125 14 4XZ -0.00005 0.00002 0.00004 0.00054 -0.00033 15 4YZ 0.00004 0.00004 -0.00004 0.00182 0.00033 16 2 C 1S -0.00000 0.00003 0.00000 0.13604 0.01992 17 2S 0.00005 0.00016 0.00002 -0.26315 -0.03975 18 2PX 0.00013 0.00003 0.00005 0.00824 -0.09790 19 2PY 0.00039 -0.00005 0.00002 0.00067 -0.02832 20 2PZ -0.00030 -0.00012 -0.00001 0.02264 -0.01398 21 3S -0.00015 -0.00103 0.00000 -0.21300 -0.04058 22 3PX -0.00048 0.00037 -0.00125 -0.00068 -0.02652 23 3PY -0.00225 0.00036 -0.00147 0.00198 -0.00380 24 3PZ 0.00191 0.00126 -0.00004 0.00298 -0.00448 25 4XX 0.00001 0.00003 0.00004 0.00103 0.00257 26 4YY 0.00000 0.00004 -0.00001 0.00096 -0.00256 27 4ZZ 0.00007 -0.00000 0.00001 0.00194 0.00139 28 4XY -0.00005 -0.00002 0.00000 -0.00197 0.00669 29 4XZ 0.00004 -0.00003 0.00003 -0.00174 0.00566 30 4YZ 0.00001 0.00001 0.00004 0.00042 0.00241 31 3 C 1S -0.00000 -0.00006 0.00007 0.10115 -0.11308 32 2S 0.00001 -0.00030 0.00034 -0.19183 0.21764 33 2PX -0.00011 -0.00009 0.00011 -0.04063 -0.03641 34 2PY 0.00006 0.00012 -0.00005 -0.01160 -0.04706 35 2PZ 0.00005 0.00003 -0.00004 -0.02630 0.01066 36 3S -0.00046 0.00177 -0.00214 -0.14091 0.18953 37 3PX 0.00064 0.00122 -0.00106 -0.00353 -0.01304 38 3PY 0.00059 -0.00024 0.00050 -0.00492 -0.00736 39 3PZ -0.00121 -0.00019 -0.00055 -0.00293 0.00067 40 4XX 0.00000 -0.00004 0.00007 -0.00243 -0.00539 41 4YY -0.00002 -0.00011 0.00009 0.00055 0.00357 42 4ZZ -0.00006 -0.00010 0.00005 0.00090 -0.00122 43 4XY 0.00007 0.00005 -0.00002 -0.00251 -0.00021 44 4XZ -0.00007 0.00003 -0.00007 -0.00264 -0.00322 45 4YZ 0.00004 -0.00001 0.00003 -0.00144 -0.00267 46 4 C 1S -0.00001 0.00002 -0.00001 0.05153 -0.12259 47 2S -0.00003 0.00010 -0.00006 -0.09638 0.23315 48 2PX -0.00009 -0.00012 -0.00004 -0.01580 0.00703 49 2PY -0.00003 -0.00015 0.00001 -0.03345 0.04167 50 2PZ -0.00002 -0.00002 -0.00005 0.00696 -0.01332 51 3S 0.00058 -0.00119 0.00060 -0.07333 0.20431 52 3PX 0.00005 -0.00011 0.00044 -0.00300 0.00006 53 3PY 0.00070 0.00060 0.00045 -0.00603 0.00206 54 3PZ 0.00015 0.00032 0.00007 0.00153 -0.00230 55 4XX -0.00009 -0.00005 -0.00002 0.00031 -0.00108 56 4YY 0.00002 0.00004 0.00001 -0.00349 0.00266 57 4ZZ -0.00006 -0.00001 -0.00002 0.00097 -0.00055 58 4XY -0.00003 -0.00003 0.00002 -0.00220 0.00112 59 4XZ -0.00003 0.00000 -0.00005 0.00056 -0.00015 60 4YZ -0.00001 -0.00001 -0.00001 0.00146 -0.00133 61 5 H 1S 0.00001 0.00007 0.00002 -0.02319 0.07275 62 2S 0.00014 0.00036 0.00016 -0.00258 0.01423 63 6 H 1S -0.00017 -0.00022 -0.00016 -0.02713 0.06820 64 2S 0.00065 0.00127 0.00033 -0.00623 0.00708 65 7 H 1S 0.00001 0.00002 -0.00002 -0.02621 0.07135 66 2S -0.00026 -0.00005 -0.00013 -0.00531 0.01484 67 8 H 1S 0.00005 0.00003 0.00001 -0.05223 0.07038 68 2S 0.00029 0.00034 -0.00032 -0.00569 0.01210 69 9 H 1S -0.00004 -0.00010 0.00020 -0.05200 0.06455 70 2S -0.00071 -0.00047 -0.00016 -0.00768 0.01049 71 10 Br 1S -0.00000 0.00000 -0.00000 0.02168 0.02970 72 2S -0.00000 0.00002 0.00003 -0.14019 -0.19259 73 3S 0.00002 -0.00010 -0.00007 0.16162 0.22287 74 4S -0.00003 0.00007 -0.00000 0.28806 0.39794 75 5S -0.00012 0.00050 0.00021 -0.23778 -0.33097 76 6S 0.00030 -0.00145 -0.00059 -0.13001 -0.20680 77 7PX 0.00033 -0.00001 -0.00001 0.01025 0.00363 78 7PY 0.00067 0.00000 -0.00000 -0.00704 -0.00496 79 7PZ -0.00051 -0.00000 -0.00000 -0.00205 -0.00169 80 8PX -0.00088 0.00003 0.00002 -0.03112 -0.01111 81 8PY -0.00175 -0.00001 -0.00000 0.02138 0.01511 82 8PZ 0.00134 0.00000 0.00000 0.00622 0.00514 83 9PX 0.00020 -0.00020 -0.00003 0.05141 0.02072 84 9PY 0.00026 0.00001 0.00007 -0.03526 -0.02604 85 9PZ -0.00032 0.00000 0.00001 -0.01019 -0.00885 86 10PX 0.00040 0.00025 0.00006 0.01760 0.00365 87 10PY 0.00088 0.00006 -0.00004 -0.01189 -0.01091 88 10PZ -0.00048 -0.00005 -0.00001 -0.00364 -0.00348 89 11XX -0.51065 -0.30233 0.00072 -0.06685 -0.09958 90 11YY 0.71055 -0.38406 -0.45699 -0.07314 -0.09913 91 11ZZ -0.19993 0.68657 0.45639 -0.07887 -0.10325 92 11XY -0.39150 -0.44449 -0.20971 -0.00974 -0.00614 93 11XZ 0.52563 -0.16714 0.55126 -0.00301 -0.00225 94 11YZ -0.15600 -0.54067 0.60449 0.00219 0.00172 95 12XX -0.01157 -0.00598 0.00017 -0.03726 -0.03768 96 12YY 0.01583 -0.00773 -0.00953 -0.02671 -0.03661 97 12ZZ -0.00458 0.01502 0.00989 -0.01742 -0.02902 98 12XY -0.00877 -0.00951 -0.00449 0.01631 0.01249 99 12XZ 0.01172 -0.00352 0.01173 0.00534 0.00433 100 12YZ -0.00353 -0.01153 0.01288 -0.00385 -0.00318 101 11 H 1S -0.00033 0.00005 0.00003 -0.07315 -0.01376 102 2S -0.00071 -0.00084 -0.00023 -0.00710 -0.00190 103 12 H 1S 0.00019 -0.00015 -0.00016 -0.03918 -0.03123 104 2S 0.00035 0.00035 -0.00034 -0.00574 -0.00808 105 13 H 1S 0.00016 0.00004 -0.00017 -0.04139 -0.02553 106 2S 0.00026 -0.00038 -0.00010 -0.00691 -0.00535 107 14 H 1S -0.00013 0.00002 0.00000 -0.04056 -0.02150 108 2S -0.00098 0.00016 0.00048 -0.00554 -0.00391 21 22 23 24 25 O O O O O Eigenvalues -- -0.72107 -0.63826 -0.57509 -0.47096 -0.44173 1 1 C 1S -0.13705 -0.09547 0.04851 0.00492 0.00392 2 2S 0.26443 0.18567 -0.09624 -0.00921 -0.00581 3 2PX -0.01691 0.03488 -0.00649 0.05179 0.21154 4 2PY -0.01054 0.06614 -0.09838 -0.12493 -0.05701 5 2PZ 0.00864 -0.00975 0.07813 -0.13680 0.15630 6 3S 0.24181 0.20241 -0.10678 -0.00996 -0.02510 7 3PX -0.00616 0.01274 -0.00166 0.02030 0.09473 8 3PY 0.00680 0.01802 -0.02777 -0.04704 -0.01841 9 3PZ 0.00134 -0.00313 0.03024 -0.05722 0.07287 10 4XX 0.00086 0.00237 -0.00349 -0.00882 0.00141 11 4YY -0.00212 -0.00749 0.00858 0.00380 0.00039 12 4ZZ 0.00035 0.00275 -0.00364 0.00385 -0.00279 13 4XY 0.00081 -0.00400 0.00305 0.00352 0.00490 14 4XZ -0.00037 0.00132 -0.00077 0.00049 0.00982 15 4YZ 0.00029 0.00291 -0.00695 0.00052 -0.00247 16 2 C 1S -0.04694 0.06969 -0.10936 -0.02887 -0.00040 17 2S 0.09310 -0.14179 0.22751 0.06236 -0.00394 18 2PX -0.02342 0.09894 0.03131 0.07562 0.20278 19 2PY 0.12619 0.07662 -0.01827 -0.03555 0.05464 20 2PZ -0.00393 0.00389 0.17160 -0.22377 0.13586 21 3S 0.07841 -0.14639 0.25285 0.07766 0.02076 22 3PX -0.00814 0.02562 0.00997 0.04320 0.09734 23 3PY 0.03300 0.01861 -0.01382 -0.02455 0.02656 24 3PZ 0.00129 -0.00208 0.06154 -0.09847 0.05367 25 4XX -0.00802 -0.00115 -0.01024 -0.00258 -0.00014 26 4YY 0.00530 0.01174 -0.00777 0.00191 -0.00128 27 4ZZ -0.00040 -0.00349 0.00744 -0.00427 0.00568 28 4XY 0.00681 -0.00046 -0.00143 0.00083 0.00099 29 4XZ 0.00028 -0.00558 -0.00493 0.00003 -0.00213 30 4YZ -0.00540 -0.00343 -0.00226 0.00196 0.00202 31 3 C 1S 0.01413 0.08052 0.08772 0.01415 -0.01354 32 2S -0.02612 -0.16082 -0.17650 -0.02862 0.02481 33 2PX 0.01973 -0.06354 0.07826 0.22688 -0.13619 34 2PY 0.05746 -0.11605 -0.03944 -0.07027 -0.09514 35 2PZ 0.00192 0.00081 0.12636 -0.14459 -0.18748 36 3S -0.02758 -0.15830 -0.19364 -0.03517 0.05539 37 3PX 0.00262 -0.01240 0.01704 0.09263 -0.06051 38 3PY 0.01782 -0.03658 -0.02120 -0.03036 -0.04345 39 3PZ 0.00152 0.00423 0.04803 -0.06348 -0.07778 40 4XX 0.00129 -0.00298 0.00410 -0.00083 -0.00360 41 4YY -0.00127 0.01090 0.00385 -0.00362 -0.00149 42 4ZZ 0.00053 -0.00242 -0.00188 0.00479 0.00682 43 4XY 0.00155 0.00411 0.00800 0.00917 -0.00201 44 4XZ 0.00184 -0.00330 0.00907 0.00168 -0.00467 45 4YZ 0.00307 -0.00638 -0.00015 -0.00225 0.00058 46 4 C 1S 0.05659 -0.12572 -0.04371 -0.00819 0.00510 47 2S -0.10868 0.24564 0.08788 0.01596 -0.00796 48 2PX -0.00495 -0.02970 0.00265 0.10476 -0.08683 49 2PY -0.00362 -0.07616 -0.07516 -0.11262 0.04506 50 2PZ 0.00381 0.01601 0.06184 -0.07316 -0.19110 51 3S -0.09212 0.24857 0.09131 0.02834 -0.02739 52 3PX -0.00103 -0.00950 0.00414 0.04346 -0.04030 53 3PY -0.00044 -0.02529 -0.02957 -0.04934 0.01399 54 3PZ -0.00239 0.00749 0.02184 -0.03222 -0.08459 55 4XX -0.00064 0.00288 0.00276 0.00623 0.00273 56 4YY 0.00085 -0.00862 -0.00667 -0.00272 0.00142 57 4ZZ 0.00007 0.00281 0.00251 -0.00310 -0.00474 58 4XY 0.00024 -0.00480 -0.00225 -0.00260 0.00285 59 4XZ -0.00003 0.00152 0.00059 -0.00269 0.00584 60 4YZ -0.00013 0.00405 0.00589 0.00005 -0.00415 61 5 H 1S -0.03571 0.10757 0.03071 -0.00274 0.08404 62 2S -0.00999 0.03799 0.01286 -0.00474 0.06399 63 6 H 1S -0.03919 0.10224 0.05321 0.09885 -0.03980 64 2S -0.01585 0.03573 0.01800 0.06067 -0.02898 65 7 H 1S -0.03477 0.10018 0.06527 -0.04439 -0.10462 66 2S -0.00713 0.03141 0.03393 -0.03501 -0.07375 67 8 H 1S 0.00045 -0.06888 -0.10018 -0.15267 0.01430 68 2S 0.00102 -0.01838 -0.04720 -0.10826 0.00275 69 9 H 1S -0.00801 -0.06295 -0.12400 0.08793 0.10775 70 2S -0.00166 -0.01680 -0.05559 0.06276 0.07444 71 10 Br 1S 0.03446 -0.00813 0.01276 0.00840 0.00408 72 2S -0.22358 0.05274 -0.08300 -0.05502 -0.02686 73 3S 0.25886 -0.06097 0.09640 0.06468 0.03176 74 4S 0.46304 -0.11033 0.17406 0.11526 0.05614 75 5S -0.38190 0.08539 -0.13683 -0.08876 -0.04101 76 6S -0.26249 0.08810 -0.14674 -0.11527 -0.06479 77 7PX 0.00230 0.00571 -0.01290 -0.02341 -0.00623 78 7PY 0.00103 -0.00157 0.00822 0.01377 0.01764 79 7PZ -0.00063 -0.00108 0.00827 -0.00583 0.00910 80 8PX -0.00709 -0.01741 0.03938 0.07170 0.01909 81 8PY -0.00307 0.00478 -0.02509 -0.04220 -0.05407 82 8PZ 0.00193 0.00329 -0.02525 0.01786 -0.02789 83 9PX 0.01444 0.02877 -0.06624 -0.12476 -0.03413 84 9PY 0.00298 -0.00752 0.04262 0.07415 0.09431 85 9PZ -0.00382 -0.00544 0.04236 -0.03010 0.04871 86 10PX 0.00469 0.01220 -0.03248 -0.07430 -0.01291 87 10PY 0.00452 -0.00286 0.01824 0.03812 0.06202 88 10PZ -0.00140 -0.00186 0.02484 -0.02743 0.03149 89 11XX -0.11362 0.03118 -0.04683 -0.03529 -0.01158 90 11YY -0.11906 0.02489 -0.04258 -0.02963 -0.01818 91 11ZZ -0.11799 0.02641 -0.04103 -0.02269 -0.01331 92 11XY -0.00141 -0.00278 0.00613 0.00728 0.00501 93 11XZ -0.00125 -0.00095 0.00601 -0.00277 0.00314 94 11YZ 0.00068 0.00050 -0.00393 0.00170 -0.00423 95 12XX -0.04400 -0.00100 -0.00221 0.00679 -0.00838 96 12YY -0.03352 0.00910 -0.00871 -0.00348 0.00621 97 12ZZ -0.03338 0.00566 -0.01069 -0.01577 -0.00247 98 12XY 0.00541 0.00445 -0.00938 -0.01161 -0.00826 99 12XZ 0.00300 0.00114 -0.01028 0.00672 -0.00524 100 12YZ -0.00190 -0.00067 0.00652 -0.00429 0.00863 101 11 H 1S 0.02561 -0.05636 0.17209 -0.09811 0.06538 102 2S 0.00181 -0.01309 0.07425 -0.07131 0.04329 103 12 H 1S 0.08469 0.08905 -0.04007 -0.04065 0.13240 104 2S 0.01644 0.03051 -0.02016 -0.03056 0.09712 105 13 H 1S 0.08517 0.07770 -0.08101 0.07127 -0.07724 106 2S 0.01725 0.02403 -0.03972 0.05021 -0.05064 107 14 H 1S 0.09302 0.07353 -0.05667 -0.09272 -0.09783 108 2S 0.01927 0.02348 -0.02947 -0.07074 -0.07258 26 27 28 29 30 O O O O O Eigenvalues -- -0.43533 -0.41899 -0.38145 -0.35879 -0.35070 1 1 C 1S -0.01202 -0.00146 -0.00386 0.00215 0.01676 2 2S 0.02264 0.00212 0.00962 -0.00483 -0.03620 3 2PX 0.11479 0.26506 0.11034 0.13941 0.07046 4 2PY 0.25500 -0.05556 -0.11264 -0.07137 0.19549 5 2PZ 0.03805 -0.17447 0.28699 -0.17206 -0.02169 6 3S 0.03993 0.00946 0.01234 -0.00891 -0.07073 7 3PX 0.05086 0.12927 0.05592 0.06488 0.01721 8 3PY 0.11249 -0.02892 -0.05771 -0.04320 0.09850 9 3PZ 0.02531 -0.08359 0.13701 -0.09250 -0.01232 10 4XX 0.00955 -0.00616 0.00666 -0.00631 0.00603 11 4YY -0.00909 -0.00518 0.00566 -0.00709 -0.00541 12 4ZZ 0.00411 0.01169 -0.01599 0.01373 0.00464 13 4XY -0.00243 0.00860 0.00904 0.00937 -0.00068 14 4XZ 0.00479 0.00637 0.00997 0.00045 0.00332 15 4YZ 0.00494 -0.00076 0.00370 -0.00664 0.00345 16 2 C 1S 0.02793 0.00290 0.00702 0.00764 0.00834 17 2S -0.06427 -0.00806 -0.00524 -0.01397 -0.02363 18 2PX -0.05246 0.06442 -0.00229 -0.05937 -0.01566 19 2PY -0.22999 -0.08604 0.15817 0.06717 -0.18235 20 2PZ 0.12100 -0.06707 -0.14234 0.15326 0.09250 21 3S -0.06576 -0.00167 -0.06907 -0.04799 -0.01778 22 3PX -0.01785 0.03584 0.00601 -0.02931 0.01173 23 3PY -0.09557 -0.04518 0.07975 0.03745 -0.07773 24 3PZ 0.05004 -0.03645 -0.05172 0.08682 0.03283 25 4XX 0.00065 0.01049 0.00366 -0.00078 0.00117 26 4YY 0.00194 -0.00435 0.00600 -0.00923 -0.00971 27 4ZZ 0.00531 -0.00412 -0.01222 0.01032 0.01343 28 4XY 0.00413 0.00532 0.00813 0.00400 -0.00972 29 4XZ 0.00120 -0.00450 0.00299 -0.00048 0.00538 30 4YZ 0.00614 -0.00328 0.00582 -0.00916 0.00220 31 3 C 1S -0.02863 -0.01044 -0.01293 0.00225 0.01053 32 2S 0.06260 0.02301 0.02074 -0.00835 -0.02945 33 2PX 0.09377 -0.06897 0.02978 -0.12099 0.07988 34 2PY -0.19061 0.00017 0.09170 0.15051 0.24792 35 2PZ 0.04875 0.14856 -0.01789 0.02593 -0.22695 36 3S 0.07049 0.02836 0.07716 0.00723 -0.01348 37 3PX 0.04151 -0.03871 0.03167 -0.05763 0.03225 38 3PY -0.08261 0.00480 0.04293 0.08369 0.11441 39 3PZ 0.01928 0.07341 0.00071 0.01909 -0.10483 40 4XX -0.00728 0.00575 -0.00187 -0.00138 0.00187 41 4YY -0.00350 -0.00232 0.00019 0.00756 -0.01463 42 4ZZ 0.00328 -0.00625 0.00059 -0.00275 0.01844 43 4XY -0.00275 -0.00199 -0.00461 -0.01380 -0.00755 44 4XZ 0.00420 -0.00223 -0.00330 0.00178 -0.00083 45 4YZ -0.00448 -0.00502 -0.00181 0.00636 0.00094 46 4 C 1S 0.01106 0.00110 -0.00128 0.00505 0.02145 47 2S -0.02208 -0.00162 0.00204 -0.01182 -0.04817 48 2PX 0.23895 -0.06963 0.16932 0.19949 -0.13388 49 2PY 0.11540 0.15387 -0.06434 -0.19484 -0.24293 50 2PZ -0.01527 0.18429 0.19740 -0.09480 0.19638 51 3S -0.03214 -0.00423 0.00239 -0.01486 -0.07548 52 3PX 0.11449 -0.03467 0.07281 0.10197 -0.05619 53 3PY 0.04710 0.06990 -0.03421 -0.09301 -0.11878 54 3PZ -0.00257 0.08863 0.09171 -0.04947 0.09943 55 4XX -0.00407 -0.00881 -0.00608 0.00422 0.00299 56 4YY 0.00724 -0.00058 0.00075 0.00845 -0.01120 57 4ZZ -0.00635 0.00825 0.00687 -0.01041 0.01575 58 4XY -0.00052 0.00543 -0.01003 -0.01664 -0.00224 59 4XZ -0.00757 -0.00211 -0.01052 -0.00130 -0.00077 60 4YZ -0.00340 -0.00121 -0.00097 0.00426 0.00164 61 5 H 1S -0.14484 -0.04788 -0.14416 -0.05033 0.03774 62 2S -0.10391 -0.03777 -0.12859 -0.04260 0.04827 63 6 H 1S 0.04869 -0.11714 0.08525 0.19708 -0.00126 64 2S 0.03380 -0.09067 0.07342 0.18182 0.00472 65 7 H 1S -0.04752 0.11635 0.10725 -0.09371 0.13803 66 2S -0.03222 0.08815 0.08787 -0.07835 0.14292 67 8 H 1S -0.08213 0.05312 0.03327 0.13061 0.02908 68 2S -0.06678 0.02764 0.02248 0.10938 0.02857 69 9 H 1S 0.00762 -0.08338 0.02374 -0.03082 0.16065 70 2S -0.00067 -0.06056 0.00725 -0.02055 0.15451 71 10 Br 1S 0.00199 0.00347 -0.00125 -0.00146 0.00144 72 2S -0.01327 -0.02273 0.00818 0.00924 -0.00948 73 3S 0.01613 0.02668 -0.00957 -0.01020 0.01128 74 4S 0.02701 0.04795 -0.01740 -0.02065 0.01992 75 5S -0.02979 -0.02854 0.00225 -0.01097 -0.01012 76 6S -0.00513 -0.07274 0.04963 0.09224 -0.03797 77 7PX -0.01092 -0.01063 0.01363 0.02607 -0.01755 78 7PY -0.00845 0.01897 -0.00184 -0.01648 0.00016 79 7PZ 0.00603 0.00111 -0.01152 0.00509 0.01351 80 8PX 0.03348 0.03265 -0.04188 -0.08017 0.05398 81 8PY 0.02592 -0.05821 0.00565 0.05067 -0.00050 82 8PZ -0.01850 -0.00340 0.03538 -0.01563 -0.04152 83 9PX -0.05802 -0.05898 0.07483 0.14506 -0.09704 84 9PY -0.04533 0.10224 -0.01030 -0.09119 0.00130 85 9PZ 0.03216 0.00623 -0.06300 0.02700 0.07361 86 10PX -0.04272 -0.02613 0.04475 0.09437 -0.06626 87 10PY -0.03403 0.07214 -0.00330 -0.06258 -0.00414 88 10PZ 0.02251 0.00224 -0.04315 0.02426 0.05775 89 11XX -0.01258 -0.01260 0.00736 0.01029 -0.00813 90 11YY -0.00207 -0.01468 0.00012 0.00242 -0.00101 91 11ZZ -0.00740 -0.00878 0.00543 0.00068 -0.00615 92 11XY -0.00337 0.00555 -0.00249 -0.00690 0.00114 93 11XZ 0.00284 0.00096 -0.00459 0.00128 0.00329 94 11YZ -0.00123 0.00034 0.00148 -0.00016 -0.00164 95 12XX 0.00486 0.00146 -0.00894 -0.02520 0.00772 96 12YY -0.01701 0.00881 0.00517 -0.00795 -0.00845 97 12ZZ -0.00573 -0.00366 -0.00808 -0.00457 0.00534 98 12XY 0.00853 -0.01026 0.00446 0.01524 -0.00141 99 12XZ -0.00550 -0.00167 0.00964 -0.00297 -0.00754 100 12YZ 0.00230 -0.00127 -0.00269 0.00007 0.00339 101 11 H 1S 0.05886 -0.03961 -0.11074 0.09738 0.07805 102 2S 0.04874 -0.02345 -0.08820 0.08457 0.08985 103 12 H 1S 0.12986 0.07457 0.13245 0.00492 0.06211 104 2S 0.09246 0.05477 0.11265 0.01238 0.07071 105 13 H 1S 0.01253 0.12866 -0.18201 0.12855 0.02077 106 2S 0.00977 0.09417 -0.15629 0.11575 0.03639 107 14 H 1S 0.05525 -0.17327 -0.04916 -0.13627 0.02370 108 2S 0.03614 -0.13093 -0.04002 -0.11503 0.02716 31 32 33 34 35 O O O O V Eigenvalues -- -0.34425 -0.32744 -0.27368 -0.27231 -0.00317 1 1 C 1S 0.00546 -0.00496 0.00041 0.02122 -0.00162 2 2S -0.01213 0.01163 -0.00159 -0.04519 0.00122 3 2PX 0.16221 0.09020 -0.01249 -0.03344 0.02497 4 2PY 0.10290 -0.06945 0.00729 0.11437 0.04443 5 2PZ 0.09304 -0.03731 0.00351 -0.01571 -0.01707 6 3S -0.02747 0.01335 0.00786 -0.12318 0.06951 7 3PX 0.08499 0.04555 -0.02228 0.00554 0.04154 8 3PY 0.05855 -0.03099 -0.00424 0.05248 0.09511 9 3PZ 0.04132 -0.00804 -0.02182 -0.01681 -0.05892 10 4XX 0.00932 -0.00298 0.00217 0.00367 -0.00697 11 4YY -0.00199 -0.00384 0.00119 -0.00117 0.01460 12 4ZZ -0.00490 0.00688 -0.00318 0.00005 -0.00603 13 4XY 0.00999 0.01166 0.00067 -0.00684 -0.01527 14 4XZ 0.00831 0.00104 0.00139 -0.00243 0.00440 15 4YZ 0.00770 -0.00388 0.00220 0.00179 0.00285 16 2 C 1S -0.01947 -0.01254 -0.00106 0.00214 -0.08520 17 2S 0.04385 0.03277 0.00873 -0.00763 0.15630 18 2PX -0.20465 -0.20023 -0.05110 -0.03389 0.37233 19 2PY -0.14412 0.09441 -0.02542 -0.08288 -0.26500 20 2PZ -0.15110 0.09118 -0.10784 0.05790 -0.10084 21 3S 0.07934 0.01419 -0.01717 -0.00415 0.73669 22 3PX -0.09972 -0.10177 0.01158 -0.01081 0.47491 23 3PY -0.04622 0.05031 -0.01710 0.00115 -0.35224 24 3PZ -0.06999 0.03233 -0.01618 0.01721 -0.09502 25 4XX 0.00770 -0.01680 0.00956 0.00769 -0.01420 26 4YY -0.00423 -0.00616 -0.00076 -0.01333 -0.00837 27 4ZZ -0.00954 0.01373 -0.00957 0.00692 -0.00221 28 4XY 0.00587 0.01770 0.00201 0.00085 0.01004 29 4XZ 0.00418 0.00369 0.01089 -0.00420 0.00421 30 4YZ 0.00743 -0.00138 -0.00371 0.00336 -0.00377 31 3 C 1S -0.00507 -0.00699 -0.01708 -0.00441 0.00053 32 2S 0.01148 0.01699 0.03668 0.00862 -0.00231 33 2PX 0.14972 0.19728 0.10615 0.03299 -0.03881 34 2PY 0.15176 -0.10276 0.00650 0.01614 -0.01450 35 2PZ 0.20553 -0.08963 0.03498 0.00672 -0.03455 36 3S 0.02740 0.01802 0.10885 0.02788 0.04039 37 3PX 0.06601 0.08991 0.05060 0.01272 -0.06656 38 3PY 0.04674 -0.04967 0.03645 0.00038 -0.03129 39 3PZ 0.09693 -0.03535 0.01473 0.03048 -0.11437 40 4XX 0.01158 -0.01010 -0.00070 -0.00149 0.01914 41 4YY -0.00100 -0.00708 0.00027 -0.00134 -0.00769 42 4ZZ -0.01441 0.01528 -0.00149 0.00264 -0.00858 43 4XY 0.00434 0.01691 0.00626 -0.00114 -0.00858 44 4XZ 0.00906 0.00268 0.00298 0.00191 0.00228 45 4YZ 0.00959 -0.00091 0.00021 0.00072 -0.00762 46 4 C 1S 0.00606 -0.00283 -0.00614 -0.00407 0.00275 47 2S -0.01249 0.00669 0.01031 0.00789 -0.00740 48 2PX -0.14814 -0.10306 0.00740 0.04294 0.00655 49 2PY -0.12919 0.07357 -0.00917 -0.04977 -0.03868 50 2PZ -0.17587 0.04489 -0.01779 -0.00876 0.01685 51 3S -0.03439 0.00527 0.04946 0.01938 -0.00008 52 3PX -0.07683 -0.05003 0.01297 0.02227 -0.00395 53 3PY -0.06981 0.03597 -0.01667 -0.05374 -0.04811 54 3PZ -0.07989 0.01681 -0.00902 -0.01426 0.07129 55 4XX 0.01317 -0.00165 0.00075 -0.00046 0.00039 56 4YY 0.00003 -0.00714 0.00044 0.00164 0.00190 57 4ZZ -0.01113 0.00805 -0.00178 -0.00109 -0.00156 58 4XY 0.00646 0.01162 0.00238 -0.00232 -0.00216 59 4XZ 0.01153 -0.00011 0.00060 -0.00093 0.00008 60 4YZ 0.00939 -0.00267 0.00096 0.00142 -0.00141 61 5 H 1S 0.17187 0.03560 0.01236 -0.00947 -0.00917 62 2S 0.16629 0.03344 0.01259 -0.01846 -0.00078 63 6 H 1S 0.00378 -0.10222 0.00133 0.03432 0.01238 64 2S 0.00935 -0.10422 -0.03286 -0.00849 0.00252 65 7 H 1S -0.11452 0.05532 -0.01131 -0.00715 -0.00162 66 2S -0.11502 0.06246 -0.02056 -0.00727 -0.05668 67 8 H 1S 0.01762 -0.17353 -0.04020 -0.00372 0.07041 68 2S 0.01367 -0.19053 -0.06997 -0.00608 0.17235 69 9 H 1S -0.12803 0.10124 -0.00656 0.00893 -0.03413 70 2S -0.13062 0.11186 -0.04303 0.02710 -0.18447 71 10 Br 1S -0.00070 -0.00322 -0.00009 0.00004 0.01243 72 2S 0.00478 0.02083 0.00047 -0.00029 -0.08410 73 3S -0.00596 -0.02390 -0.00029 0.00041 0.10401 74 4S -0.00964 -0.04534 -0.00144 0.00056 0.17548 75 5S 0.00912 0.00382 0.00085 -0.00463 -0.11957 76 6S 0.00849 0.12901 -0.00057 0.01204 -0.39366 77 7PX -0.00261 0.05907 0.04329 0.04373 0.05175 78 7PY -0.01040 -0.03687 0.02752 0.08505 -0.03493 79 7PZ -0.01509 -0.01808 0.09219 -0.04527 -0.01417 80 8PX 0.00806 -0.18181 -0.13337 -0.13471 -0.16034 81 8PY 0.03198 0.11350 -0.08479 -0.26203 0.10820 82 8PZ 0.04639 0.05563 -0.28399 0.13945 0.04394 83 9PX -0.01475 0.32921 0.24016 0.24213 0.28742 84 9PY -0.05758 -0.20701 0.15227 0.47161 -0.19193 85 9PZ -0.08249 -0.10000 0.50937 -0.24996 -0.08039 86 10PX -0.01095 0.24876 0.21889 0.21374 0.58221 87 10PY -0.03886 -0.14713 0.13484 0.42659 -0.40827 88 10PZ -0.06411 -0.08009 0.46391 -0.22890 -0.14798 89 11XX -0.00159 0.01574 -0.00001 0.00008 -0.07168 90 11YY 0.00507 0.01137 -0.00014 -0.00018 -0.04607 91 11ZZ 0.00474 0.00478 0.00042 -0.00050 -0.02411 92 11XY -0.00138 -0.00881 -0.00021 0.00035 0.04091 93 11XZ -0.00284 -0.00358 0.00002 -0.00016 0.01500 94 11YZ 0.00260 0.00240 -0.00053 -0.00036 -0.01013 95 12XX 0.01218 -0.02997 -0.00382 -0.00355 0.03648 96 12YY -0.00330 -0.01776 0.00040 0.00178 -0.01424 97 12ZZ -0.00361 -0.00080 -0.00063 -0.00194 -0.05786 98 12XY 0.00249 0.02236 0.00178 -0.00378 -0.08020 99 12XZ 0.00627 0.00952 -0.00244 0.00221 -0.02996 100 12YZ -0.00537 -0.00625 0.00375 0.00072 0.01936 101 11 H 1S -0.07235 0.09382 -0.07613 0.04965 -0.00762 102 2S -0.08717 0.10518 -0.08905 0.05539 -0.15364 103 12 H 1S 0.14827 0.03169 0.00597 -0.01679 -0.02730 104 2S 0.14012 0.03062 0.03673 0.00403 -0.13863 105 13 H 1S -0.05508 0.04479 -0.01436 -0.00207 -0.02906 106 2S -0.05873 0.05738 -0.04198 0.02261 -0.15727 107 14 H 1S -0.03523 -0.09455 0.00980 0.05350 0.06485 108 2S -0.02982 -0.11068 0.00714 0.08965 0.15294 36 37 38 39 40 V V V V V Eigenvalues -- 0.09309 0.12275 0.12933 0.15490 0.16353 1 1 C 1S -0.05856 0.11051 -0.02185 0.03924 -0.03714 2 2S 0.07181 -0.14040 0.01732 -0.04716 0.03154 3 2PX -0.02735 -0.01882 -0.03215 -0.19344 -0.22163 4 2PY 0.14279 -0.05335 0.01707 0.06403 -0.03899 5 2PZ -0.00470 0.00982 -0.18555 0.00024 -0.07404 6 3S 0.94586 -1.73449 0.40208 -0.63020 0.77824 7 3PX -0.06483 -0.14786 -0.09312 -0.57665 -0.88259 8 3PY 0.43213 -0.12455 0.04071 0.27036 -0.29287 9 3PZ -0.08413 0.04026 -0.40802 0.03926 -0.23511 10 4XX -0.00803 0.00841 0.00059 -0.00140 0.00525 11 4YY -0.00309 0.00803 0.00103 0.01115 -0.00619 12 4ZZ -0.00353 0.00907 -0.00761 -0.00067 -0.00462 13 4XY 0.00576 0.00094 0.00406 0.00030 0.00787 14 4XZ -0.00182 0.00392 0.00448 0.00554 0.01397 15 4YZ -0.00847 0.00186 0.00787 0.00547 0.00611 16 2 C 1S -0.04309 -0.00076 0.04361 -0.02318 0.02699 17 2S 0.05537 0.01227 -0.04225 0.05012 -0.03960 18 2PX -0.04798 0.05997 -0.00618 0.02871 0.00319 19 2PY 0.03548 0.04093 0.02555 -0.00317 -0.07381 20 2PZ 0.15498 -0.01966 -0.21372 -0.10684 -0.01500 21 3S 0.72852 -0.14388 -0.79455 0.13510 -0.39867 22 3PX 0.06842 0.32782 0.03271 0.33304 0.05179 23 3PY -0.02817 0.29944 0.06985 0.06825 -0.62950 24 3PZ 0.43832 0.04254 -0.53223 -0.33635 0.08262 25 4XX 0.00006 -0.00028 -0.00251 0.00124 -0.00879 26 4YY -0.00434 -0.01102 -0.00370 -0.00815 0.01287 27 4ZZ -0.00680 0.01028 0.01819 0.00388 0.00275 28 4XY -0.00544 -0.00727 -0.00702 -0.00810 -0.00500 29 4XZ 0.00582 0.00568 0.00395 0.00410 0.00591 30 4YZ -0.00077 0.00424 -0.00737 -0.00642 -0.01590 31 3 C 1S -0.06802 -0.00698 -0.04136 -0.01741 0.05105 32 2S 0.08342 0.00575 0.03534 0.00024 -0.06082 33 2PX -0.11936 0.02120 -0.00623 -0.18710 -0.00784 34 2PY 0.08836 0.04907 0.02798 0.10623 0.04007 35 2PZ -0.06164 -0.02032 -0.20804 0.08011 0.02246 36 3S 1.10152 0.22595 0.76530 0.49342 -0.77400 37 3PX -0.31999 0.33074 0.01334 -0.46626 -0.14135 38 3PY 0.25971 0.39363 0.08652 0.29967 0.45847 39 3PZ -0.24145 -0.04210 -0.44818 0.35411 -0.21031 40 4XX -0.01053 -0.00223 -0.00121 0.00919 -0.00005 41 4YY -0.00423 0.01006 0.00594 -0.00712 0.00957 42 4ZZ -0.00115 -0.00870 -0.01701 -0.00515 0.00324 43 4XY 0.00417 0.00902 0.00684 0.01688 -0.00583 44 4XZ 0.00577 -0.00431 -0.00261 -0.00449 0.00518 45 4YZ 0.00104 -0.00559 0.00228 -0.00329 -0.01787 46 4 C 1S -0.05067 -0.11461 -0.00737 0.04381 -0.04075 47 2S 0.06853 0.14317 0.02219 -0.04133 0.02596 48 2PX -0.04894 -0.05260 -0.00584 -0.17021 0.16992 49 2PY -0.08393 -0.03486 -0.01596 0.16521 0.04227 50 2PZ 0.05439 0.01389 -0.16269 0.01322 0.14878 51 3S 0.79459 1.84184 0.03944 -0.82078 0.83655 52 3PX -0.11360 -0.19567 0.01426 -0.48537 0.73403 53 3PY -0.31465 -0.09400 -0.07724 0.36274 0.31747 54 3PZ 0.17577 0.04235 -0.34537 -0.00044 0.48972 55 4XX -0.01027 -0.00904 -0.00260 0.00000 0.00570 56 4YY 0.00272 -0.00546 -0.00342 0.01075 -0.00736 57 4ZZ -0.00384 -0.00894 0.00525 -0.00116 -0.00710 58 4XY -0.00221 -0.00003 -0.00267 -0.01523 0.00460 59 4XZ -0.00056 -0.00218 -0.00098 0.00077 0.01274 60 4YZ -0.00617 -0.00222 -0.00605 0.00281 0.00435 61 5 H 1S -0.03064 -0.02116 -0.01546 -0.03512 0.07805 62 2S -0.49029 -0.87992 -0.34756 -0.15343 0.90916 63 6 H 1S 0.00262 -0.01234 -0.01032 0.08923 -0.03222 64 2S -0.32012 -0.59928 -0.20821 1.27744 -0.58695 65 7 H 1S 0.00221 -0.01792 0.03041 -0.01730 -0.05302 66 2S -0.50663 -0.79561 0.55331 0.08144 -0.79469 67 8 H 1S -0.03314 -0.00764 0.00425 -0.07549 0.00638 68 2S -0.88714 -0.08643 -0.16126 -1.07063 0.02147 69 9 H 1S 0.01475 -0.02442 -0.07555 -0.00272 0.00184 70 2S -0.50798 -0.20198 -1.09154 0.33764 0.22535 71 10 Br 1S -0.00739 0.00061 -0.00134 0.00662 0.00082 72 2S 0.05495 -0.00481 0.00969 -0.05207 -0.00691 73 3S -0.07748 0.00733 -0.01327 0.07832 0.01127 74 4S -0.10051 0.00778 -0.01827 0.08782 0.00991 75 5S 0.44064 -0.03869 0.05428 -0.41257 -0.03982 76 6S -0.72335 0.05327 -0.05846 0.61399 0.00288 77 7PX -0.00899 -0.00674 -0.00368 0.00418 0.00061 78 7PY 0.00449 -0.01564 -0.00008 0.00582 -0.00076 79 7PZ -0.00410 -0.00025 -0.01056 -0.00151 -0.00953 80 8PX 0.02799 0.02107 0.01149 -0.01301 -0.00192 81 8PY -0.01404 0.04896 0.00025 -0.01832 0.00263 82 8PZ 0.01273 0.00075 0.03335 0.00472 0.02992 83 9PX -0.05624 -0.04540 -0.02252 0.02349 0.00201 84 9PY 0.03093 -0.10749 -0.00059 0.04666 -0.01737 85 9PZ -0.02155 0.00096 -0.08956 -0.00931 -0.06882 86 10PX -0.01456 -0.02565 -0.04141 0.11837 0.10092 87 10PY -0.01219 -0.07666 0.00986 -0.08345 0.01676 88 10PZ -0.06979 -0.01986 0.06492 -0.02071 -0.04914 89 11XX 0.03760 0.00760 0.01033 -0.03560 -0.01572 90 11YY 0.03827 -0.01076 0.00725 -0.04306 0.00967 91 11ZZ 0.03417 -0.00734 0.00094 -0.03435 -0.01027 92 11XY 0.00357 0.01240 -0.00029 -0.00138 -0.00579 93 11XZ 0.01053 -0.00209 -0.00142 -0.00031 0.01426 94 11YZ -0.00693 -0.00354 0.00162 -0.00509 -0.00317 95 12XX 0.16040 -0.04841 0.00971 -0.19709 -0.00427 96 12YY 0.15964 -0.00200 0.01478 -0.16180 -0.07151 97 12ZZ 0.17360 -0.00335 0.03802 -0.18084 -0.00371 98 12XY -0.00561 -0.03889 -0.00270 0.02814 0.03298 99 12XZ -0.02612 0.00943 -0.00734 0.00446 -0.04267 100 12YZ 0.01595 0.00820 0.00329 0.01682 0.00783 101 11 H 1S -0.01491 0.02169 0.10369 0.01081 0.01353 102 2S -0.78772 0.10783 1.21366 0.29884 0.09794 103 12 H 1S -0.01861 0.02889 0.02655 0.02291 0.08930 104 2S -0.44640 0.80946 0.28418 0.76816 0.94932 105 13 H 1S 0.01195 0.02014 -0.04588 -0.01264 -0.04246 106 2S -0.37226 0.75647 -0.82376 0.31097 -0.44354 107 14 H 1S -0.03446 0.00782 -0.00453 -0.00333 -0.04806 108 2S -0.73894 0.63332 -0.09792 -0.49909 -0.84319 41 42 43 44 45 V V V V V Eigenvalues -- 0.17343 0.17941 0.18112 0.19444 0.22541 1 1 C 1S 0.03194 -0.00020 0.06048 -0.03818 0.06110 2 2S -0.03071 0.00488 -0.06751 0.05060 -0.05317 3 2PX -0.13488 -0.14371 -0.07928 -0.06720 0.11177 4 2PY 0.01580 0.11929 -0.08379 0.07571 0.22285 5 2PZ -0.12624 0.27655 0.02927 0.07652 -0.02321 6 3S -0.52254 -0.01459 -1.06983 0.61559 -1.15946 7 3PX -0.43100 -0.56506 -0.16694 -0.31275 0.53640 8 3PY 0.14046 0.45606 -0.09383 0.13854 1.29600 9 3PZ -0.61821 1.02334 0.00255 0.26620 -0.09721 10 4XX 0.00897 -0.01214 0.00127 -0.00390 -0.01110 11 4YY 0.00290 -0.00067 -0.00092 -0.01225 0.02456 12 4ZZ -0.00392 0.01356 0.01195 0.00966 -0.00777 13 4XY 0.01752 0.00587 -0.00201 0.00524 0.01993 14 4XZ 0.00409 0.00219 -0.00327 0.00093 -0.00449 15 4YZ -0.00757 0.00104 -0.01284 -0.00379 -0.00495 16 2 C 1S -0.08889 0.00356 -0.00861 0.02886 -0.08964 17 2S 0.11995 0.00411 -0.00236 -0.02847 0.06694 18 2PX -0.10848 0.06822 0.02400 -0.01192 -0.02430 19 2PY 0.00069 -0.02055 0.07967 -0.01527 0.26022 20 2PZ 0.10132 -0.09960 0.13302 0.03303 -0.17193 21 3S 1.46860 -0.17945 0.34808 -0.57734 1.95526 22 3PX -0.27978 0.24799 0.13648 0.09353 -0.22304 23 3PY 0.04735 -0.07357 0.19578 0.11518 0.91588 24 3PZ 0.48869 -0.50392 0.54586 0.20610 -0.80631 25 4XX -0.01052 -0.00712 -0.00171 -0.01681 -0.00623 26 4YY -0.00233 0.01034 0.00688 0.01185 -0.01797 27 4ZZ -0.00426 -0.00415 -0.00581 0.01145 0.00796 28 4XY -0.01857 -0.00568 0.00307 -0.00353 -0.00902 29 4XZ -0.00373 0.00640 0.01349 0.00915 -0.00546 30 4YZ -0.00478 0.01410 0.00807 0.01532 0.00828 31 3 C 1S 0.07362 0.00410 -0.08960 0.00367 0.06626 32 2S -0.10525 -0.00748 0.10116 -0.02064 -0.06224 33 2PX -0.00660 -0.00196 0.05010 0.21715 0.00249 34 2PY -0.10960 0.00631 -0.04962 -0.11051 0.07133 35 2PZ -0.08640 0.02485 -0.15743 -0.14106 -0.12032 36 3S -1.10211 -0.10041 1.63200 0.00341 -1.32243 37 3PX 0.11271 -0.07403 0.10933 0.98672 -0.27512 38 3PY -0.33518 0.04221 -0.15878 -0.45206 -0.09037 39 3PZ -0.25909 0.21297 -0.67587 -0.51814 -0.45914 40 4XX 0.00221 0.00717 -0.00894 0.01569 0.00288 41 4YY 0.01041 0.00612 0.00054 -0.00662 0.00570 42 4ZZ -0.00176 -0.01386 -0.00716 -0.00845 -0.00342 43 4XY 0.00936 -0.00743 -0.00719 -0.00260 0.01385 44 4XZ 0.01014 -0.00003 0.00641 -0.01012 -0.00286 45 4YZ 0.01453 0.00346 -0.00225 -0.00429 -0.00452 46 4 C 1S -0.00064 -0.00034 0.07644 -0.01205 -0.02653 47 2S -0.00113 0.00087 -0.07614 0.00494 0.04905 48 2PX -0.02633 0.11033 0.14044 -0.19932 0.15176 49 2PY 0.00487 -0.08094 0.04344 0.05373 0.15930 50 2PZ -0.16368 -0.16643 0.06399 0.11877 0.11750 51 3S -0.03884 -0.01550 -1.31528 0.24106 0.17934 52 3PX -0.20797 0.33550 0.37325 -0.87569 0.42103 53 3PY 0.08370 -0.26850 -0.06017 0.36505 0.64414 54 3PZ -0.58585 -0.54750 0.43440 0.54059 0.39938 55 4XX -0.00577 -0.00423 0.00766 0.01369 0.00138 56 4YY -0.00933 -0.00154 0.00395 -0.00926 -0.01163 57 4ZZ 0.01348 0.00516 0.00602 -0.01030 0.00579 58 4XY -0.00765 0.00136 0.00912 0.00161 -0.02018 59 4XZ -0.01010 -0.00065 -0.00051 -0.01092 0.00106 60 4YZ -0.00510 0.00083 -0.01304 -0.00496 -0.00029 61 5 H 1S -0.07833 -0.00688 0.04289 -0.01122 -0.00225 62 2S -0.61411 -0.07323 1.16977 -0.48733 0.76262 63 6 H 1S 0.00158 -0.03373 -0.03098 0.04095 0.06117 64 2S 0.04844 -0.70523 0.14755 0.97738 0.12786 65 7 H 1S 0.08712 0.04208 0.02096 -0.04163 0.00667 66 2S 0.80822 0.79592 0.22054 -0.87394 -0.47933 67 8 H 1S 0.00720 0.05905 -0.00055 0.07213 -0.02936 68 2S 0.79081 0.07947 -0.17684 1.29837 0.30442 69 9 H 1S -0.01996 -0.05996 -0.06352 -0.03452 -0.01380 70 2S 0.08202 0.08372 -1.39366 -0.76811 -0.07267 71 10 Br 1S -0.00266 -0.00167 0.00006 0.00329 -0.00565 72 2S 0.02131 0.01266 -0.00067 -0.02603 0.04571 73 3S -0.03277 -0.01815 0.00140 0.03944 -0.07101 74 4S -0.03463 -0.02293 0.00045 0.04371 -0.07395 75 5S 0.23477 0.17177 -0.02693 -0.29306 0.50713 76 6S -0.41676 -0.37787 0.07034 0.56226 -0.90758 77 7PX -0.00157 0.00233 -0.00412 0.00591 0.00415 78 7PY 0.00069 -0.00241 -0.00096 0.01210 0.00698 79 7PZ 0.00325 0.00156 -0.00579 0.00115 0.00251 80 8PX 0.00513 -0.00723 0.01293 -0.01850 -0.01307 81 8PY -0.00214 0.00763 0.00315 -0.03786 -0.02223 82 8PZ -0.01032 -0.00494 0.01819 -0.00354 -0.00771 83 9PX -0.02395 0.01096 -0.02999 0.04139 0.03066 84 9PY 0.00370 -0.02008 -0.01310 0.08015 0.06831 85 9PZ 0.03102 0.01327 -0.04195 0.00518 0.00776 86 10PX 0.05184 0.10858 -0.02985 -0.02844 -0.00552 87 10PY 0.01806 -0.05064 0.02060 0.08742 -0.08984 88 10PZ -0.04233 -0.00390 -0.03465 0.01633 0.09964 89 11XX 0.00167 -0.00467 0.00319 -0.03199 0.03093 90 11YY 0.02081 0.02838 -0.00942 -0.00485 0.03125 91 11ZZ 0.02493 0.00223 0.00407 -0.02022 0.04093 92 11XY 0.00099 0.01833 -0.01411 -0.02176 0.01692 93 11XZ 0.00109 -0.00146 0.00993 -0.00945 -0.01717 94 11YZ -0.00908 0.00265 -0.00957 -0.00313 0.01050 95 12XX 0.14670 0.10024 -0.01842 -0.06080 0.22906 96 12YY 0.08591 -0.01635 0.02019 -0.17020 0.21175 97 12ZZ 0.06265 0.09715 -0.03649 -0.11916 0.19663 98 12XY -0.00160 -0.05335 0.05420 0.07097 -0.04953 99 12XZ 0.00611 0.00393 -0.03202 0.03487 0.04965 100 12YZ 0.03061 -0.01053 0.02831 0.01218 -0.03419 101 11 H 1S -0.04225 -0.02614 -0.04799 0.03388 0.05349 102 2S -1.11828 0.48400 -0.68349 0.06652 0.37314 103 12 H 1S 0.08599 -0.00499 -0.02285 -0.00366 -0.01940 104 2S 1.05368 -0.21920 0.58273 -0.20450 -0.42841 105 13 H 1S -0.02448 0.08371 0.06507 0.04659 -0.03339 106 2S -0.39780 1.35082 0.60222 0.19651 0.05406 107 14 H 1S -0.05847 -0.08344 -0.00152 -0.06029 -0.06732 108 2S -0.24453 -1.21741 0.28044 -0.81215 0.00097 46 47 48 49 50 V V V V V Eigenvalues -- 0.23521 0.24777 0.30289 0.42038 0.43076 1 1 C 1S 0.00842 -0.01496 0.01069 0.01966 -0.00029 2 2S 0.00703 -0.03536 0.01328 0.11887 0.01033 3 2PX -0.04078 0.13216 -0.05694 0.18895 -0.02507 4 2PY 0.15242 0.06520 0.12165 -0.35540 0.00625 5 2PZ -0.15666 0.08738 0.00132 -0.03624 -0.05236 6 3S -0.37868 0.71452 -0.17911 -0.53730 -0.11061 7 3PX -0.35792 0.09949 0.28217 -0.14967 0.07370 8 3PY 0.72715 -0.25265 0.52965 0.77068 -0.06923 9 3PZ -0.69014 0.02213 -0.16339 -0.07814 -0.00300 10 4XX -0.00776 0.00638 0.00254 -0.01434 0.00135 11 4YY 0.00751 -0.00344 0.02031 0.02839 -0.00673 12 4ZZ 0.00079 -0.00535 -0.01153 0.01906 0.00689 13 4XY -0.01003 0.00280 -0.00565 0.03743 -0.01276 14 4XZ 0.00867 0.01010 -0.01438 0.00713 -0.00253 15 4YZ -0.01689 -0.00250 -0.00632 -0.02242 0.00341 16 2 C 1S 0.03430 0.02226 -0.03643 -0.00119 0.01222 17 2S -0.02491 -0.00064 0.03154 -0.02932 -0.01296 18 2PX 0.24911 0.06197 -0.08176 0.08487 0.22451 19 2PY 0.20806 0.00523 0.14134 0.28439 -0.04728 20 2PZ 0.08715 0.12921 0.00431 -0.10401 0.25848 21 3S -0.76198 -0.66111 0.75907 0.43844 -0.53775 22 3PX 1.34860 0.38306 -0.40750 0.30918 -0.19352 23 3PY 1.22904 -0.35278 0.41045 0.02141 0.35908 24 3PZ 0.44237 0.82431 -0.12558 0.01435 -0.04541 25 4XX 0.01766 0.01207 0.00149 -0.02696 -0.04560 26 4YY -0.01613 -0.00985 0.00233 0.06780 -0.00047 27 4ZZ 0.00114 0.00427 0.00169 -0.03107 0.03287 28 4XY 0.00324 -0.00565 -0.00048 0.00023 -0.00441 29 4XZ 0.01332 0.02057 -0.00271 0.01823 -0.03917 30 4YZ 0.00775 -0.00617 0.00268 -0.01647 0.02050 31 3 C 1S -0.06304 0.03428 0.01161 -0.01249 -0.01925 32 2S 0.02222 -0.02899 0.00690 -0.00851 -0.10519 33 2PX 0.19943 0.16171 -0.07951 -0.08296 -0.28407 34 2PY 0.00168 0.33781 0.00636 0.02776 0.19389 35 2PZ 0.22469 -0.06341 -0.01305 0.06507 -0.04411 36 3S 1.49597 -0.64405 -0.26558 0.13348 0.40793 37 3PX 1.09983 0.74788 -0.32779 0.10468 0.66089 38 3PY -0.06267 1.67151 -0.31782 0.10266 -0.06490 39 3PZ 1.18816 -0.33484 -0.18284 0.10451 0.18540 40 4XX -0.01501 -0.00995 0.00962 -0.00146 -0.00342 41 4YY 0.00836 0.02374 0.00344 -0.00843 -0.00666 42 4ZZ -0.00338 -0.00464 -0.00640 -0.00657 -0.02623 43 4XY -0.00399 0.00390 -0.01081 -0.01881 -0.04063 44 4XZ -0.02061 -0.00022 0.00403 -0.00812 -0.02716 45 4YZ 0.00429 -0.00837 0.01312 0.00532 -0.00226 46 4 C 1S 0.02209 -0.04999 -0.01745 -0.00031 -0.00395 47 2S 0.01887 0.02574 0.01564 -0.07352 0.00625 48 2PX 0.08729 0.02138 0.02841 -0.17578 -0.01375 49 2PY -0.01128 0.23901 -0.12167 -0.05686 0.01598 50 2PZ 0.01701 -0.16914 -0.00498 -0.00862 0.04548 51 3S -0.62459 1.14350 0.28732 0.20112 -0.07235 52 3PX -0.20234 0.30203 0.35480 0.20724 0.00032 53 3PY -0.39828 1.37803 -0.29269 -0.01248 0.10805 54 3PZ -0.22692 -0.77036 0.03346 -0.03237 -0.17477 55 4XX 0.00023 0.01284 0.00195 -0.00322 0.00194 56 4YY 0.00759 -0.02697 -0.01170 -0.00550 -0.01856 57 4ZZ -0.00196 0.00714 0.00711 -0.01013 0.00774 58 4XY 0.01235 -0.00076 0.00752 0.01537 0.00253 59 4XZ -0.01157 0.00361 0.00340 0.00910 -0.00114 60 4YZ 0.01028 0.01687 -0.00965 0.00385 0.00916 61 5 H 1S 0.01032 0.07185 0.02144 0.07326 0.06319 62 2S 0.12261 -0.04887 0.03637 -0.08240 0.04110 63 6 H 1S -0.02632 0.01668 -0.08067 -0.08086 -0.04953 64 2S -0.12257 0.24470 -0.72562 -0.05832 0.00649 65 7 H 1S 0.00292 0.06296 0.03169 -0.01563 0.06326 66 2S 0.27566 0.62087 -0.01284 0.00940 0.08952 67 8 H 1S 0.04872 -0.02352 0.06428 0.05471 0.16686 68 2S 0.27481 -0.25668 -0.00076 -0.14029 -0.17165 69 9 H 1S 0.03997 -0.03452 -0.04820 0.01190 -0.05101 70 2S 0.62373 -0.28683 -0.04791 0.11332 -0.05227 71 10 Br 1S -0.00044 0.00415 0.02150 -0.00040 0.00039 72 2S 0.00350 -0.03354 -0.18062 0.00116 0.00226 73 3S -0.00544 0.05205 0.29212 0.00182 -0.01238 74 4S -0.00547 0.05431 0.27346 -0.00863 0.01107 75 5S 0.06567 -0.34915 -2.42261 0.02518 -0.00211 76 6S -0.15460 0.59004 4.72223 -0.09671 0.05385 77 7PX -0.00114 0.00160 -0.02556 -0.00145 0.01166 78 7PY -0.00285 0.00662 0.00650 0.00840 -0.01631 79 7PZ -0.00131 -0.00088 0.00404 -0.00094 -0.00265 80 8PX 0.00342 -0.00520 0.08076 0.00474 -0.03687 81 8PY 0.00872 -0.02098 -0.02035 -0.02619 0.05230 82 8PZ 0.00402 0.00253 -0.01259 0.00281 0.00893 83 9PX 0.00301 0.02101 -0.20114 -0.02315 0.09994 84 9PY -0.00581 0.05686 0.04065 0.05259 -0.17015 85 9PZ -0.00279 0.00901 0.02295 0.00258 -0.05025 86 10PX -0.08788 -0.00069 -0.10795 0.14863 -0.19091 87 10PY -0.16124 -0.04313 0.10940 -0.02601 0.25951 88 10PZ -0.06607 -0.12619 0.07656 -0.07485 0.16724 89 11XX 0.03225 -0.01453 -0.11838 -0.09346 -0.09618 90 11YY -0.01531 -0.03197 -0.13908 0.13067 0.03853 91 11ZZ -0.00921 -0.02886 -0.16829 -0.04061 0.07877 92 11XY 0.01438 -0.01326 -0.02260 -0.05944 -0.01003 93 11XZ -0.01272 0.02151 -0.02134 0.04434 -0.12456 94 11YZ -0.03735 -0.01434 0.01824 -0.04212 0.04008 95 12XX -0.05584 -0.19105 -1.12021 0.38899 0.53885 96 12YY 0.06215 -0.11929 -1.05150 -0.60684 -0.09750 97 12ZZ 0.07087 -0.13980 -0.93463 0.17136 -0.29080 98 12XY -0.04424 0.05523 0.07403 0.29237 0.01247 99 12XZ 0.05815 -0.06628 0.07589 -0.18951 0.54581 100 12YZ 0.13563 0.04338 -0.06821 0.18088 -0.16939 101 11 H 1S -0.00813 -0.02941 -0.01157 -0.12222 0.16352 102 2S 0.01149 -0.63320 -0.23656 0.12121 -0.14789 103 12 H 1S -0.03323 0.01121 -0.07599 0.00316 0.01196 104 2S 0.36416 -0.49227 -0.21056 0.00629 0.05391 105 13 H 1S -0.01621 -0.02506 -0.06476 0.03812 0.00249 106 2S -0.69021 -0.04888 -0.16427 -0.02706 -0.07509 107 14 H 1S -0.02537 0.00215 0.03691 -0.17002 0.03625 108 2S -0.45010 0.08661 -0.17587 0.17327 0.04038 51 52 53 54 55 V V V V V Eigenvalues -- 0.45137 0.46375 0.47124 0.50123 0.51253 1 1 C 1S -0.00855 -0.00722 -0.00313 0.00151 -0.00365 2 2S 0.00547 0.05339 -0.03758 -0.06085 0.12395 3 2PX 0.30274 -0.02725 -0.01950 -0.02776 -0.21481 4 2PY 0.04665 -0.01223 0.04615 0.21812 -0.19092 5 2PZ -0.03770 -0.19596 -0.08648 0.01859 -0.14125 6 3S 0.06603 -0.25580 0.04879 0.28386 -0.40634 7 3PX -0.53168 0.11991 0.09748 0.12338 0.34745 8 3PY -0.36191 -0.07047 -0.06924 -0.28673 0.24399 9 3PZ 0.07398 0.45597 0.18921 -0.17710 0.23340 10 4XX 0.01752 -0.00985 -0.00808 0.01834 -0.00491 11 4YY -0.03860 -0.03012 -0.02231 0.01323 -0.00829 12 4ZZ 0.01705 0.03808 0.01394 -0.02633 0.02830 13 4XY 0.03343 -0.01777 0.01800 -0.00239 -0.03086 14 4XZ 0.02524 -0.02076 -0.00866 -0.00815 -0.03111 15 4YZ 0.01705 0.00455 -0.01195 0.01358 -0.00898 16 2 C 1S 0.00174 -0.00117 0.01789 0.00350 0.01409 17 2S -0.05398 0.01248 -0.22070 0.05833 -0.11078 18 2PX -0.21149 -0.19340 0.07115 0.10227 0.12110 19 2PY -0.12380 -0.26290 0.11190 0.00539 -0.05644 20 2PZ 0.09453 -0.17249 0.03797 -0.12708 0.17718 21 3S -0.34658 0.08549 0.18737 -0.64143 0.31856 22 3PX 0.51652 -0.06752 -0.12002 -0.28073 -0.26613 23 3PY -0.11080 0.34269 -0.04702 0.14232 0.25299 24 3PZ 0.07878 -0.03855 -0.16088 0.34081 -0.33363 25 4XX -0.00600 0.02574 0.03187 -0.01008 0.01026 26 4YY -0.02641 0.00164 0.00032 -0.02127 0.01777 27 4ZZ 0.01296 -0.01936 -0.04962 0.02272 -0.02095 28 4XY -0.05603 -0.00159 -0.05165 -0.04143 0.01090 29 4XZ -0.01406 0.01426 -0.03272 -0.00334 0.00413 30 4YZ 0.00727 0.01768 0.02375 -0.00114 0.00469 31 3 C 1S -0.00255 0.01175 -0.00812 -0.00303 -0.01337 32 2S -0.07584 -0.05750 0.00979 -0.05030 0.08172 33 2PX -0.15752 0.00832 0.02035 -0.15252 0.18623 34 2PY -0.14194 0.25042 -0.02823 -0.01752 0.32694 35 2PZ -0.00685 -0.03333 -0.10057 -0.09710 -0.17433 36 3S 0.74572 -0.16092 -0.11971 0.34326 -0.53664 37 3PX 0.30667 -0.19737 0.04846 0.43641 0.02902 38 3PY 0.17915 -0.43045 -0.02060 -0.05569 -0.43434 39 3PZ 0.08439 -0.06868 0.29787 0.12893 0.32743 40 4XX -0.00876 0.02370 -0.04880 0.00225 -0.01391 41 4YY 0.03553 -0.03150 0.00199 0.01693 -0.05207 42 4ZZ -0.02013 -0.00315 0.03129 -0.01799 0.04925 43 4XY 0.03661 0.00029 -0.00120 0.01352 -0.02021 44 4XZ 0.00815 0.02962 -0.01776 -0.02110 -0.02653 45 4YZ -0.00975 0.02815 0.00198 0.00055 0.01149 46 4 C 1S 0.01257 -0.01351 -0.00334 0.00332 -0.00117 47 2S 0.06888 0.02886 0.03367 0.03526 -0.02954 48 2PX 0.20275 0.04279 -0.03281 0.13264 0.15806 49 2PY 0.25733 -0.16820 -0.00982 0.11993 -0.24217 50 2PZ 0.04530 0.20566 -0.03480 0.10817 0.05242 51 3S -0.31495 -0.12923 -0.04729 -0.17281 -0.26705 52 3PX -0.39280 0.09542 0.05851 -0.33580 -0.47332 53 3PY -0.35232 0.26317 -0.06511 -0.15688 0.69887 54 3PZ -0.03623 -0.25689 0.01145 -0.14924 -0.13073 55 4XX -0.01207 -0.00848 0.00209 -0.01340 0.02137 56 4YY 0.02804 -0.03403 0.00780 0.00971 -0.02298 57 4ZZ 0.00699 0.03030 -0.00396 0.00852 -0.01615 58 4XY -0.01167 -0.03005 0.01191 -0.00777 -0.05095 59 4XZ -0.01848 -0.00473 0.00939 -0.01858 -0.01209 60 4YZ -0.01611 0.00708 0.01054 -0.00173 0.04270 61 5 H 1S -0.14190 -0.05672 0.06680 -0.08804 -0.01871 62 2S 0.08555 0.10161 -0.03265 0.00228 -0.06850 63 6 H 1S 0.04634 0.03835 -0.03881 0.01508 0.30713 64 2S 0.13735 -0.09899 -0.00064 0.12882 0.32690 65 7 H 1S 0.02285 0.15371 -0.05741 0.04285 -0.03259 66 2S 0.03246 -0.04178 -0.00077 -0.02173 0.05466 67 8 H 1S -0.08363 0.01155 -0.06750 0.01516 -0.02213 68 2S -0.01909 0.00120 0.08582 0.06773 0.12867 69 9 H 1S -0.10454 -0.02813 0.17617 -0.03935 0.21699 70 2S -0.05628 0.00786 0.06399 -0.06933 -0.01445 71 10 Br 1S 0.00100 0.00106 0.00133 0.00131 -0.00089 72 2S -0.01367 -0.00727 -0.01358 -0.00715 0.00432 73 3S 0.02968 0.00901 0.02450 0.00518 -0.00219 74 4S 0.01018 0.01628 0.01972 0.02266 -0.01424 75 5S -0.05837 -0.09415 0.01257 -0.12436 0.00276 76 6S 0.04574 0.20688 -0.05934 0.31224 0.09822 77 7PX -0.03737 -0.00745 -0.06684 -0.01315 -0.02836 78 7PY 0.02848 -0.00034 0.04785 -0.05385 -0.02339 79 7PZ 0.01110 0.00731 0.00342 0.09075 -0.00280 80 8PX 0.12000 0.02403 0.21517 0.04259 0.09124 81 8PY -0.09141 0.00094 -0.15400 0.17291 0.07519 82 8PZ -0.03558 -0.02361 -0.01108 -0.29183 0.00897 83 9PX -0.39414 -0.07914 -0.72516 -0.14743 -0.30109 84 9PY 0.29864 0.00465 0.51672 -0.56153 -0.24587 85 9PZ 0.11430 0.08180 0.04130 0.95809 -0.03071 86 10PX 0.48860 -0.00890 0.76323 -0.01261 0.23157 87 10PY -0.37944 -0.00066 -0.52514 0.63073 0.26350 88 10PZ -0.14081 -0.06987 -0.04737 -0.86013 0.08051 89 11XX -0.01891 -0.01507 -0.08586 -0.03507 0.00508 90 11YY 0.06705 -0.02406 -0.06575 0.01473 0.06932 91 11ZZ -0.09550 0.02662 0.11253 0.01438 -0.07341 92 11XY 0.07648 -0.01591 0.02662 -0.01555 0.06018 93 11XZ -0.05107 -0.04319 0.04568 0.06201 0.01143 94 11YZ -0.02204 -0.14504 0.01330 -0.00743 0.05500 95 12XX -0.06425 0.04981 0.31556 0.16752 -0.03412 96 12YY -0.45608 0.05782 0.24061 -0.08395 -0.33718 97 12ZZ 0.31611 -0.17109 -0.58017 -0.10466 0.33446 98 12XY -0.32203 0.06587 -0.10915 0.03170 -0.28937 99 12XZ 0.24663 0.19513 -0.21079 -0.29691 -0.07004 100 12YZ 0.09032 0.67288 -0.06108 0.03979 -0.24657 101 11 H 1S 0.06277 -0.10165 -0.09694 0.06643 -0.09328 102 2S -0.06117 0.16700 0.22183 0.01776 0.08948 103 12 H 1S 0.21364 -0.12931 -0.00619 0.02512 -0.13680 104 2S 0.00661 -0.05461 -0.04555 -0.07360 0.06615 105 13 H 1S 0.04402 0.22205 0.10010 -0.10627 0.10189 106 2S 0.00416 0.11936 0.01141 -0.11563 0.02198 107 14 H 1S -0.09823 0.02601 -0.09372 0.06985 0.07571 108 2S 0.11551 0.04344 0.06837 -0.03455 0.01062 56 57 58 59 60 V V V V V Eigenvalues -- 0.51975 0.55022 0.56221 0.61479 0.62720 1 1 C 1S -0.00078 0.00692 0.01426 0.01001 0.00247 2 2S 0.04632 -0.09668 -0.10430 -0.07000 0.02726 3 2PX -0.09363 0.11868 0.00119 0.20238 0.22014 4 2PY -0.16570 0.26771 0.31423 0.15045 -0.01318 5 2PZ -0.07621 -0.38185 -0.07955 -0.43850 0.23574 6 3S -0.34172 -0.08442 0.13021 -0.07466 -0.29707 7 3PX 0.08908 -0.17873 0.28900 -0.50630 -0.53733 8 3PY 0.16463 -0.27871 -0.39483 -0.12467 0.15292 9 3PZ 0.01220 0.60548 0.09705 0.87066 -0.62958 10 4XX -0.00445 -0.03043 0.01116 -0.05275 0.03275 11 4YY -0.01779 -0.03240 -0.00090 -0.00792 -0.01222 12 4ZZ 0.01526 0.04506 -0.00540 0.05167 -0.01545 13 4XY 0.01018 -0.00153 0.02076 0.00483 0.02472 14 4XZ -0.00146 -0.01333 -0.01798 0.00525 0.05367 15 4YZ 0.01119 -0.00759 -0.00761 0.00591 0.00694 16 2 C 1S 0.01054 -0.01391 -0.02855 -0.02887 -0.00038 17 2S -0.11208 0.15050 0.21908 0.10651 0.13966 18 2PX 0.04818 0.03827 0.29611 -0.09804 -0.06073 19 2PY -0.07321 -0.14658 -0.08809 0.03075 -0.18818 20 2PZ 0.07318 -0.07649 -0.13478 0.06090 -0.09123 21 3S 0.19778 -0.51003 -0.85742 0.00470 -0.98160 22 3PX -0.11693 -0.13967 -1.14692 0.51858 0.74924 23 3PY 0.31053 0.50654 0.51412 -0.18824 0.74514 24 3PZ -0.09921 0.06868 0.37918 -0.25813 0.41834 25 4XX -0.00972 0.01500 0.01214 -0.01016 -0.02178 26 4YY 0.01448 -0.02034 -0.00622 -0.03261 0.01341 27 4ZZ -0.01089 0.00475 -0.02561 0.03687 0.01242 28 4XY -0.00325 -0.02537 -0.05074 0.00825 -0.02743 29 4XZ -0.02116 0.03076 -0.03513 0.01728 -0.01710 30 4YZ -0.00987 0.04239 -0.00305 0.02675 -0.02250 31 3 C 1S -0.01012 0.00854 0.01729 0.00593 -0.02886 32 2S 0.02717 -0.01554 -0.16013 -0.00210 -0.01011 33 2PX -0.09639 0.02453 -0.32698 -0.04187 -0.35930 34 2PY 0.06665 0.12677 -0.12792 0.05902 -0.15997 35 2PZ -0.10446 0.09904 -0.34601 0.16946 -0.16999 36 3S -0.13939 0.20551 0.07693 0.19246 0.54103 37 3PX 0.06635 -0.01090 0.34354 0.00418 1.16129 38 3PY -0.10536 -0.33085 -0.08780 -0.14629 0.27993 39 3PZ 0.10872 0.07401 0.28736 -0.33917 0.82060 40 4XX 0.01383 0.01542 -0.03362 0.03340 0.02445 41 4YY -0.01698 0.03783 -0.00589 -0.00105 -0.04824 42 4ZZ -0.00177 -0.03287 0.03166 -0.01634 0.00838 43 4XY -0.04959 0.00581 0.01015 0.02336 0.00779 44 4XZ -0.00644 0.01284 -0.01788 0.00343 -0.00528 45 4YZ 0.02329 0.02476 0.00040 -0.01882 0.05010 46 4 C 1S 0.00030 -0.00605 -0.00003 -0.00654 0.01206 47 2S -0.05349 0.04402 0.00360 0.05734 -0.09858 48 2PX -0.13014 -0.10315 -0.02096 0.32001 0.31139 49 2PY -0.18049 0.23985 0.04716 -0.18407 -0.51195 50 2PZ 0.13868 0.25959 -0.20877 -0.47823 0.30998 51 3S 0.10738 -0.18556 0.01106 -0.01923 0.03680 52 3PX 0.31443 0.22235 0.01007 -0.51965 -0.78556 53 3PY 0.18342 -0.50405 -0.12184 0.28175 0.72732 54 3PZ -0.23547 -0.48251 0.47406 1.00789 -0.75803 55 4XX 0.00798 -0.03497 0.02554 0.04489 -0.02810 56 4YY -0.03177 -0.02877 0.00834 0.02275 0.01529 57 4ZZ 0.01628 0.05771 -0.03285 -0.06210 0.00050 58 4XY 0.01899 0.00533 0.00291 -0.03285 -0.03539 59 4XZ 0.00570 -0.01859 0.02845 0.00098 -0.06341 60 4YZ 0.00041 -0.00952 0.00088 -0.01427 -0.00050 61 5 H 1S 0.11442 -0.11080 0.15863 -0.01308 -0.18338 62 2S 0.02351 0.02658 0.03480 0.07232 -0.07914 63 6 H 1S -0.08420 -0.17210 0.02632 0.17670 0.18262 64 2S -0.19553 -0.15945 -0.10941 0.03975 0.15769 65 7 H 1S 0.09472 0.25563 -0.22144 -0.24608 0.13221 66 2S 0.03300 0.03134 -0.11515 -0.24124 0.19192 67 8 H 1S 0.14778 0.08472 -0.09690 -0.07243 -0.06543 68 2S -0.15054 0.00206 0.06677 0.03875 0.06821 69 9 H 1S -0.03344 -0.12422 0.22812 -0.00964 0.03376 70 2S -0.04808 0.19167 -0.06719 -0.04614 0.15460 71 10 Br 1S 0.00059 0.00259 0.00589 0.00046 0.00227 72 2S -0.00316 -0.01570 -0.03785 -0.00563 -0.01592 73 3S 0.00228 0.01574 0.04264 0.01212 0.02085 74 4S 0.00964 0.04105 0.09146 0.00314 0.03341 75 5S -0.04975 -0.28213 -0.74185 0.01560 -0.23962 76 6S 0.12167 0.60205 1.66679 -0.16891 0.44830 77 7PX 0.05248 0.01388 0.03602 0.01860 0.01029 78 7PY 0.06893 -0.00816 -0.00986 0.01214 0.01037 79 7PZ 0.06088 -0.03088 -0.02293 0.02428 -0.02671 80 8PX -0.16872 -0.04447 -0.11552 -0.06027 -0.03310 81 8PY -0.22179 0.02610 0.03136 -0.03917 -0.03351 82 8PZ -0.19590 0.09938 0.07382 -0.07833 0.08627 83 9PX 0.55211 0.14925 0.38405 0.20949 0.11460 84 9PY 0.73270 -0.08234 -0.10347 0.13875 0.11546 85 9PZ 0.64636 -0.33110 -0.25098 0.26690 -0.29694 86 10PX -0.57019 -0.35762 -0.86576 -0.04030 -0.22441 87 10PY -0.65855 0.17401 0.47334 -0.29919 -0.12442 88 10PZ -0.57939 0.36735 0.38301 -0.30621 0.29892 89 11XX 0.03346 -0.02481 -0.01572 -0.01575 -0.01694 90 11YY -0.00996 0.01814 0.00220 -0.00915 -0.02671 91 11ZZ -0.02579 -0.01287 -0.04236 0.00678 0.01527 92 11XY 0.05024 0.00110 0.04395 -0.07269 -0.04683 93 11XZ 0.01098 0.07101 0.01136 -0.00313 0.04182 94 11YZ 0.02420 0.07769 -0.05486 0.03486 0.01969 95 12XX -0.15512 0.07037 -0.13207 0.00171 0.00060 96 12YY 0.03444 -0.18849 -0.26772 -0.01637 -0.00740 97 12ZZ 0.11001 -0.04677 -0.11684 -0.06485 -0.20146 98 12XY -0.24330 -0.04103 -0.32026 0.39055 0.21467 99 12XZ -0.06069 -0.35261 -0.09208 0.02179 -0.20457 100 12YZ -0.10976 -0.35962 0.28861 -0.17636 -0.10489 101 11 H 1S -0.00069 -0.12602 -0.27811 0.03281 0.03712 102 2S 0.05594 0.02210 -0.17577 -0.02093 -0.06341 103 12 H 1S 0.05832 -0.04992 0.04009 -0.02621 0.22060 104 2S 0.12834 0.02210 -0.15895 0.10154 0.09923 105 13 H 1S 0.03751 0.25400 0.06709 0.21212 -0.11535 106 2S -0.03149 0.06317 0.01546 0.24302 -0.11755 107 14 H 1S -0.05126 -0.06827 -0.05178 -0.05880 -0.09139 108 2S 0.09007 -0.02494 0.10205 -0.11524 -0.06335 61 62 63 64 65 V V V V V Eigenvalues -- 0.64138 0.70480 0.72543 0.73555 0.79342 1 1 C 1S 0.02820 -0.03083 -0.00957 -0.03523 0.00688 2 2S -0.19446 0.04098 0.03047 -0.02972 -0.01176 3 2PX 0.15829 0.16222 -0.09920 -0.08399 0.33548 4 2PY 0.47881 -0.30615 -0.05543 -0.19593 0.09673 5 2PZ -0.07475 -0.18508 0.29184 0.09010 0.45432 6 3S 0.47857 0.16347 -0.24934 0.09795 0.06208 7 3PX -0.30669 -0.39161 0.44075 0.34990 -1.19832 8 3PY -0.96446 0.96005 0.04080 0.78305 -0.36984 9 3PZ 0.08357 0.52621 -0.85520 -0.56171 -1.36342 10 4XX 0.00230 -0.04342 0.03883 0.00530 -0.02792 11 4YY 0.01560 -0.01440 -0.05460 -0.04534 -0.00938 12 4ZZ -0.01293 0.03958 -0.00345 0.00135 0.04333 13 4XY 0.00764 0.02656 0.00109 -0.00671 -0.04396 14 4XZ 0.01405 0.03482 -0.00344 -0.01489 0.02288 15 4YZ -0.02097 0.00330 -0.01734 -0.02438 -0.09485 16 2 C 1S 0.00043 -0.01565 0.03550 0.03821 -0.00390 17 2S 0.00527 -0.06181 -0.28020 -0.15190 0.13541 18 2PX 0.17532 0.36817 0.60780 -0.45850 -0.18815 19 2PY 0.43876 -0.44722 -0.25745 -0.29285 0.00764 20 2PZ 0.00593 0.03362 -0.01243 -0.04636 -0.57223 21 3S -0.15060 0.67618 0.98761 -0.15886 -0.36351 22 3PX -0.41335 -0.20259 -1.66916 0.39771 1.20028 23 3PY -0.90140 0.20531 0.83745 1.22142 0.06549 24 3PZ 0.24593 -0.29419 0.25718 0.87311 1.80129 25 4XX 0.05011 0.00340 0.04715 -0.00796 0.03860 26 4YY -0.05172 0.03793 0.00422 0.06016 0.01102 27 4ZZ -0.00118 -0.03001 -0.03179 -0.05728 -0.04518 28 4XY 0.01741 0.02741 -0.00436 0.00641 0.03873 29 4XZ 0.01831 -0.02529 0.04391 -0.00539 -0.00394 30 4YZ 0.05146 -0.00289 0.02839 0.01992 0.04584 31 3 C 1S -0.04609 -0.00767 -0.02878 -0.00098 0.00106 32 2S 0.26674 0.09985 0.11524 -0.06785 -0.21191 33 2PX 0.17456 0.12487 0.30892 -0.30699 -0.03049 34 2PY -0.28824 -0.38053 0.32167 -0.17503 0.36353 35 2PZ 0.29777 -0.06021 0.41512 0.44308 -0.11802 36 3S -0.76449 -0.50160 -0.11045 0.58462 1.60050 37 3PX -0.52575 -0.53203 -0.68665 1.06144 0.32211 38 3PY 0.64533 0.97739 -0.92675 0.43733 -0.57796 39 3PZ -0.86404 0.05247 -1.20993 -1.15367 0.47623 40 4XX 0.01154 -0.02456 -0.04076 0.02400 -0.00745 41 4YY -0.04819 -0.02628 0.03656 -0.01626 -0.03396 42 4ZZ 0.01752 0.04068 -0.00782 -0.01204 0.05125 43 4XY -0.02077 -0.00806 0.02223 -0.00543 0.06185 44 4XZ 0.01236 0.01980 -0.00722 0.05242 0.05296 45 4YZ 0.02744 -0.02370 -0.01858 0.02484 0.01055 46 4 C 1S 0.03826 0.01415 -0.02149 0.01766 -0.01316 47 2S -0.26091 -0.02276 0.08344 -0.10071 0.02398 48 2PX -0.32973 -0.20247 0.15573 -0.11504 -0.11602 49 2PY -0.55793 -0.01827 -0.00269 -0.14162 0.08309 50 2PZ 0.16433 0.11285 -0.15205 -0.25614 0.02878 51 3S 0.39271 0.26970 -0.11436 0.39548 -0.46793 52 3PX 0.59075 0.67184 -0.32955 0.20247 0.17042 53 3PY 1.00983 0.26758 -0.31383 0.79231 -0.52714 54 3PZ -0.16380 -0.39073 0.62920 0.72790 0.04573 55 4XX -0.00217 -0.02659 -0.01504 0.01656 -0.00032 56 4YY 0.01873 0.04335 0.00967 0.00125 -0.02926 57 4ZZ -0.01421 0.00818 0.00123 -0.01623 -0.00114 58 4XY 0.01685 0.01362 -0.02312 -0.01250 -0.02394 59 4XZ 0.01810 0.01885 -0.02869 -0.01411 0.04035 60 4YZ -0.01353 0.00071 -0.02630 -0.04321 0.03380 61 5 H 1S 0.11417 0.08113 -0.30861 0.08184 0.02684 62 2S 0.17494 0.20187 0.08113 0.44487 -0.00310 63 6 H 1S 0.09467 0.04311 -0.03168 0.16104 -0.05571 64 2S 0.16150 -0.08443 -0.10562 0.15648 -0.25487 65 7 H 1S 0.05880 0.05596 -0.04186 0.09434 -0.13846 66 2S 0.12802 0.25897 -0.37546 -0.34307 0.10589 67 8 H 1S -0.15773 -0.14610 -0.34498 -0.02363 -0.23246 68 2S -0.28236 -0.42795 0.16330 0.30451 0.37484 69 9 H 1S -0.14696 0.04602 -0.12973 -0.03605 0.18686 70 2S -0.37787 0.00484 -0.53034 -0.68360 -0.10480 71 10 Br 1S -0.00090 0.00172 0.00415 0.00194 0.00008 72 2S 0.00748 -0.01081 -0.02717 -0.01347 0.00130 73 3S -0.01193 0.01221 0.03190 0.01761 -0.00541 74 4S -0.01208 0.02508 0.06392 0.02807 0.00424 75 5S 0.12435 -0.17626 -0.70394 -0.41770 0.21225 76 6S -0.26115 0.33549 1.71116 0.94690 -0.58618 77 7PX -0.00578 -0.01629 0.01596 0.00765 -0.00008 78 7PY -0.01076 -0.02359 0.01834 -0.02196 -0.00168 79 7PZ 0.00702 0.01853 -0.00006 0.00082 0.01686 80 8PX 0.01856 0.05305 -0.05148 -0.02517 0.00044 81 8PY 0.03470 0.07635 -0.05978 0.07145 0.00541 82 8PZ -0.02275 -0.06027 0.00010 -0.00263 -0.05515 83 9PX -0.05994 -0.20209 0.19005 0.12241 -0.01068 84 9PY -0.12023 -0.26942 0.21676 -0.27190 -0.01236 85 9PZ 0.08408 0.22673 -0.00203 0.00884 0.23258 86 10PX 0.10881 0.20807 -0.75716 -0.48042 0.11935 87 10PY 0.15844 0.34206 0.13282 0.42624 -0.12760 88 10PZ -0.13625 -0.26530 0.15025 -0.01847 -0.55241 89 11XX -0.01292 0.05784 -0.05565 -0.05675 0.00170 90 11YY 0.03018 -0.05193 0.01210 -0.00492 0.00038 91 11ZZ -0.00007 -0.02064 0.00183 0.03821 0.00636 92 11XY 0.03650 -0.04714 -0.00154 0.08930 -0.00143 93 11XZ -0.02596 -0.05556 0.00174 0.02251 -0.06208 94 11YZ -0.00319 0.02966 -0.01022 0.01387 0.06684 95 12XX 0.11986 -0.34932 0.08156 0.17788 0.11161 96 12YY -0.05178 0.19421 -0.30566 -0.17354 0.09119 97 12ZZ 0.07387 0.02813 -0.30970 -0.39306 0.05776 98 12XY -0.18348 0.23015 -0.09164 -0.47727 0.02746 99 12XZ 0.14415 0.26972 -0.04514 -0.11342 0.37516 100 12YZ 0.01593 -0.14275 0.08041 -0.08308 -0.38759 101 11 H 1S -0.06133 -0.11941 -0.01135 -0.18633 -0.13795 102 2S -0.12913 0.10717 -0.13985 -0.13546 -0.67757 103 12 H 1S 0.13543 -0.07961 0.09734 -0.28256 -0.09638 104 2S 0.19085 -0.23532 0.04479 -0.20722 1.13399 105 13 H 1S 0.03182 -0.00530 -0.02665 -0.14586 0.25099 106 2S 0.05566 0.09266 -0.45963 -0.49753 -0.80402 107 14 H 1S 0.05533 -0.42763 -0.06673 -0.19980 -0.01401 108 2S 0.13282 -0.40914 0.23798 -0.07268 -0.15736 66 67 68 69 70 V V V V V Eigenvalues -- 0.81838 0.86147 0.87469 0.89553 0.90687 1 1 C 1S 0.01623 0.00666 0.00724 0.02150 -0.00354 2 2S 0.04186 0.02696 0.02617 0.21142 -0.03801 3 2PX -0.45511 0.23670 -0.38177 -0.11857 0.02305 4 2PY 0.10328 -0.04959 0.15378 0.12815 -0.18616 5 2PZ 0.02150 -0.12374 0.07270 0.13262 -0.62339 6 3S -0.04566 -0.80994 -0.27693 -1.24986 -0.00824 7 3PX 1.09174 -0.12721 0.97699 -0.00803 -0.28208 8 3PY -0.48943 0.34573 -0.19174 0.08195 0.37981 9 3PZ -0.06377 -0.24964 -0.09430 -0.33792 0.83963 10 4XX 0.00803 0.07559 0.01127 0.01029 0.11084 11 4YY -0.01122 -0.01032 -0.00108 -0.02749 0.01972 12 4ZZ 0.02360 -0.07668 -0.00227 0.04623 -0.14326 13 4XY 0.04618 -0.11444 -0.02590 0.02765 -0.01518 14 4XZ -0.01433 -0.04420 -0.05277 0.06383 0.09557 15 4YZ 0.01389 0.02031 -0.01073 0.01088 0.03876 16 2 C 1S -0.01224 -0.00298 -0.01763 -0.00828 0.00974 17 2S -0.02609 -0.20938 0.42119 0.10460 -0.20471 18 2PX 0.22359 -0.00003 -0.15920 0.00239 -0.07926 19 2PY -0.09525 -0.30698 -0.13572 -0.11155 -0.01475 20 2PZ -0.62602 -0.30036 0.26540 0.17132 -0.23315 21 3S 0.54981 0.74846 -0.91482 0.26902 0.40846 22 3PX -0.43408 0.41581 0.81800 0.32556 0.28845 23 3PY -0.15585 1.15868 0.23154 0.82319 0.23361 24 3PZ 1.25174 0.51982 -0.47033 -0.79990 0.61329 25 4XX -0.03644 -0.00625 0.03732 0.00381 0.01898 26 4YY -0.01176 -0.04302 0.04218 0.00091 -0.05970 27 4ZZ 0.04612 0.02445 -0.03024 0.02622 0.01624 28 4XY -0.02504 0.02087 -0.00020 -0.00237 0.00578 29 4XZ -0.02090 -0.02340 0.01976 0.01188 -0.00212 30 4YZ -0.00410 0.02280 0.01066 0.00071 -0.05731 31 3 C 1S 0.02034 -0.00300 0.00594 0.00289 -0.01056 32 2S 0.10760 0.05961 0.16248 0.23649 -0.06183 33 2PX -0.26663 0.30001 -0.08060 -0.16687 -0.11696 34 2PY -0.15921 -0.31216 -0.28211 0.24963 0.29061 35 2PZ 0.42616 -0.35655 0.09061 -0.03674 0.19478 36 3S -0.51495 0.32223 -0.02796 -0.41573 0.53134 37 3PX 0.92268 -0.46657 0.18778 0.17769 0.31635 38 3PY 0.44781 0.43394 1.09822 -1.09559 -0.50332 39 3PZ -1.02689 0.87129 0.31262 0.40291 -0.28948 40 4XX -0.01086 0.02303 -0.01578 0.04826 -0.03856 41 4YY -0.00828 0.02218 -0.03907 -0.01105 -0.05335 42 4ZZ 0.03729 -0.02987 0.09331 0.00477 0.07925 43 4XY -0.02798 0.01399 0.09240 0.04843 0.05317 44 4XZ -0.00236 0.01230 0.02151 -0.05277 0.00225 45 4YZ -0.00760 0.03748 -0.05364 0.06013 -0.00070 46 4 C 1S 0.02907 0.01395 -0.00282 0.01897 -0.00812 47 2S -0.03172 0.12415 0.36450 0.09181 -0.05667 48 2PX 0.20045 -0.10924 -0.20656 -0.69618 -0.19955 49 2PY -0.02151 -0.13703 0.11265 0.05933 0.11384 50 2PZ -0.04990 -0.40018 0.33907 -0.47758 0.18643 51 3S 0.34040 -0.42543 -0.19149 -0.85586 -0.06014 52 3PX -0.36989 0.55273 0.69328 1.24241 0.37042 53 3PY 0.68303 0.16253 -0.04709 -0.23497 -0.37590 54 3PZ 0.00114 0.57173 -0.99250 0.99967 -0.25307 55 4XX 0.01733 -0.04791 -0.03319 -0.04100 0.01470 56 4YY -0.00263 -0.00874 0.13660 0.00226 0.00990 57 4ZZ 0.01922 0.08318 -0.03183 0.05320 -0.04732 58 4XY 0.05449 -0.00320 -0.03820 -0.11575 -0.03331 59 4XZ 0.00974 -0.01449 -0.00085 -0.06047 0.02861 60 4YZ 0.01043 -0.03008 0.01757 -0.01439 0.02564 61 5 H 1S 0.32091 -0.04269 -0.12383 -0.35645 0.00694 62 2S -0.28602 0.71971 0.35455 1.54059 -0.00907 63 6 H 1S 0.00983 -0.04828 0.19477 0.40339 0.09892 64 2S 0.56883 0.09090 -0.66498 -0.78993 -0.58203 65 7 H 1S 0.23652 0.36032 -0.18980 0.34369 -0.22847 66 2S -0.07702 -0.55388 0.98440 -0.65348 0.48470 67 8 H 1S 0.14848 0.10450 -0.34432 0.05876 -0.32688 68 2S 0.33550 -0.59121 0.27715 0.60114 0.75681 69 9 H 1S 0.31739 -0.11372 0.25076 0.10262 0.27043 70 2S -0.63706 0.75411 -0.20904 0.28531 -0.68506 71 10 Br 1S -0.00298 -0.00275 0.00018 -0.00091 0.00142 72 2S 0.02362 0.01769 0.00159 0.00807 -0.00999 73 3S -0.03710 -0.01944 -0.00836 -0.01415 0.01362 74 4S -0.03733 -0.04600 0.00953 -0.01007 0.01936 75 5S 0.54352 0.04821 0.32816 0.27721 -0.20622 76 6S -0.97157 0.12606 -0.85443 -0.58204 0.36967 77 7PX -0.02308 -0.00328 0.01185 -0.01539 0.00389 78 7PY 0.01600 0.01703 0.02520 -0.00265 -0.00199 79 7PZ -0.00490 -0.00099 0.00866 0.00222 -0.00333 80 8PX 0.07577 0.01038 -0.03838 0.05052 -0.01289 81 8PY -0.05262 -0.05556 -0.08276 0.00837 0.00676 82 8PZ 0.01580 0.00310 -0.02835 -0.00706 0.01082 83 9PX -0.31874 -0.01659 0.13369 -0.21169 0.05833 84 9PY 0.22457 0.21792 0.35349 -0.01203 -0.03778 85 9PZ -0.04650 -0.00287 0.11248 0.01473 -0.03626 86 10PX 0.40023 -0.20597 -0.04837 0.32727 -0.09724 87 10PY -0.26239 -0.30756 -0.72099 -0.11812 0.05941 88 10PZ -0.02375 -0.03545 -0.16794 0.07562 -0.01529 89 11XX 0.04704 -0.04208 -0.04504 0.03758 -0.01124 90 11YY 0.03546 0.06685 0.06522 -0.00476 -0.01324 91 11ZZ -0.03168 0.00122 -0.00783 -0.01307 0.00688 92 11XY -0.03793 -0.01863 -0.05948 -0.02628 0.00848 93 11XZ -0.01494 -0.00688 -0.01882 0.01644 -0.00511 94 11YZ 0.01351 0.01363 0.01337 -0.00962 0.00735 95 12XX 0.06996 0.29540 0.40998 -0.03744 -0.04113 96 12YY 0.13004 -0.34763 -0.19601 0.14102 -0.03406 97 12ZZ 0.45122 0.00397 0.22450 0.22777 -0.14201 98 12XY 0.17039 0.08991 0.34215 0.15971 -0.04108 99 12XZ 0.09903 0.04027 0.09205 -0.11163 0.04086 100 12YZ -0.08367 -0.08509 -0.07142 0.05932 -0.05464 101 11 H 1S 0.38765 0.15766 -0.28348 0.06826 0.13729 102 2S -1.06271 -0.59287 0.81962 0.46612 -0.66910 103 12 H 1S 0.13049 -0.18117 -0.17678 0.36061 0.45216 104 2S -0.48265 0.37030 -0.17805 -0.00794 -0.73849 105 13 H 1S 0.19984 -0.26293 0.03277 0.14173 -0.65240 106 2S -0.11404 0.27313 -0.15949 -0.11238 1.34030 107 14 H 1S -0.02486 0.57243 0.16552 -0.13936 0.19570 108 2S 0.76741 -0.69682 0.40577 0.44613 -0.70384 71 72 73 74 75 V V V V V Eigenvalues -- 0.91243 0.92922 0.93222 0.94167 0.97278 1 1 C 1S -0.02486 0.00839 0.02873 0.00622 0.01964 2 2S 0.10549 0.11390 -0.67317 0.10388 -1.01977 3 2PX -0.56341 -0.26316 -0.15091 -0.14984 -0.12126 4 2PY 0.11756 0.11129 -0.18480 0.07102 -0.41041 5 2PZ -0.19174 -0.06918 0.05802 0.14758 0.01183 6 3S 0.52710 -0.53209 1.27737 -1.35395 2.45447 7 3PX 0.85405 0.15003 0.12438 0.24070 0.21603 8 3PY -0.46712 -0.11834 0.27851 0.41184 0.75520 9 3PZ 0.28176 -0.17307 -0.29283 -0.74620 0.20877 10 4XX -0.01813 0.05625 0.02147 0.04768 -0.04888 11 4YY 0.01667 -0.00474 -0.09432 -0.09207 -0.08781 12 4ZZ 0.01292 -0.02950 -0.00469 0.03303 0.00395 13 4XY 0.08502 0.03330 0.03133 0.00323 -0.02071 14 4XZ 0.05107 0.10637 0.05860 0.05323 -0.00525 15 4YZ -0.04086 -0.03553 -0.00699 -0.00222 0.04607 16 2 C 1S 0.02391 -0.01334 0.00232 -0.00756 -0.00571 17 2S -0.23458 0.46913 0.06419 -0.15187 -0.05844 18 2PX -0.13901 -0.16928 -0.10388 -0.11702 -0.04042 19 2PY 0.23629 -0.09799 -0.01203 -0.40620 0.01354 20 2PZ -0.39149 0.27089 -0.07786 0.01973 0.01099 21 3S -0.27914 -0.87255 -0.56455 1.27201 -0.00457 22 3PX 0.62541 0.79252 0.29910 0.29453 0.13521 23 3PY -0.86363 0.31723 0.32676 1.66367 -0.16553 24 3PZ 1.34840 -0.47577 0.43275 -0.32978 -0.05379 25 4XX -0.06682 0.08572 -0.02109 -0.02353 0.01416 26 4YY 0.02020 0.04837 0.01258 -0.02867 -0.05264 27 4ZZ 0.01101 -0.07878 -0.00720 0.05347 0.01691 28 4XY -0.01003 0.00407 -0.02724 -0.01731 -0.01509 29 4XZ 0.04049 0.03145 -0.00247 0.06629 0.00547 30 4YZ -0.01650 0.00219 0.04321 0.06803 -0.01664 31 3 C 1S -0.02255 -0.00111 0.01107 -0.01243 -0.00260 32 2S 0.17243 -0.09901 -0.84069 0.44927 0.35788 33 2PX 0.11340 0.15365 0.48952 0.13173 -0.30839 34 2PY -0.10784 0.09389 -0.29685 0.11124 0.03500 35 2PZ -0.43486 -0.02772 0.07167 -0.24482 -0.08054 36 3S -0.00550 0.87472 2.47217 -0.52252 -1.16564 37 3PX 0.18732 -0.31841 -0.67913 -0.45591 0.64381 38 3PY 1.22011 -0.22126 0.53043 -0.95750 0.23839 39 3PZ 0.78981 0.39470 0.14015 0.51907 0.05481 40 4XX 0.03928 -0.03088 0.00476 0.11224 -0.01833 41 4YY 0.02910 -0.01869 -0.06035 0.02893 0.05911 42 4ZZ -0.05628 0.04936 -0.04180 -0.08176 0.00498 43 4XY 0.01368 0.00445 -0.05931 0.01438 0.05015 44 4XZ 0.03720 0.06691 -0.03352 0.01418 0.01923 45 4YZ -0.02604 0.03291 0.02625 0.00209 -0.01985 46 4 C 1S -0.02420 0.00036 -0.00826 0.02172 -0.01643 47 2S -0.08211 0.01992 0.08073 0.19924 0.45493 48 2PX -0.02532 0.34870 -0.06567 -0.05248 -0.05707 49 2PY -0.05063 -0.14341 0.08991 0.02051 -0.29936 50 2PZ -0.05952 -0.28057 0.07901 0.22384 -0.07173 51 3S 0.82263 -0.35288 -0.30885 -1.12455 -0.72256 52 3PX -0.12048 -0.35373 0.12072 0.48940 0.10089 53 3PY 0.16803 0.02409 -0.31726 -0.20406 0.69506 54 3PZ -0.33374 0.51519 -0.14984 0.19063 0.06669 55 4XX -0.04869 -0.05737 0.03320 0.11430 -0.03081 56 4YY 0.04206 -0.07848 -0.00527 -0.00435 0.05701 57 4ZZ -0.00846 0.12391 -0.03810 -0.07649 0.04329 58 4XY -0.00346 0.07112 -0.05429 -0.01307 0.06765 59 4XZ -0.06348 0.05753 -0.02789 0.12988 0.00496 60 4YZ 0.00077 0.00213 0.02885 -0.04775 -0.03610 61 5 H 1S -0.44061 0.25933 -0.12727 0.65449 -0.21117 62 2S 0.15171 -0.24133 0.12659 -0.18419 0.52164 63 6 H 1S -0.03972 -0.52554 0.25878 0.12345 -0.47470 64 2S -0.09006 0.94862 -0.46686 -0.18350 0.90982 65 7 H 1S -0.05579 0.40685 -0.14060 -0.44023 -0.11011 66 2S -0.01731 -0.82395 0.31454 0.69260 0.13085 67 8 H 1S -0.11754 -0.06377 0.55553 0.05751 -0.33666 68 2S -0.41714 -0.13731 -1.50020 0.07851 0.79528 69 9 H 1S -0.41142 0.15897 0.24795 -0.47282 -0.17015 70 2S 0.93736 -0.03572 -0.43851 1.02207 0.36365 71 10 Br 1S 0.00158 -0.00051 0.00462 -0.00257 0.00071 72 2S -0.00968 0.00542 -0.03150 0.01340 -0.00186 73 3S 0.01038 -0.01155 0.03972 -0.00848 -0.00399 74 4S 0.02379 -0.00138 0.07032 -0.04526 0.01633 75 5S 0.01315 0.35367 -0.61750 0.01227 0.17486 76 6S -0.27451 -0.85311 1.14940 0.23026 -0.49734 77 7PX 0.01254 -0.00333 0.01154 -0.01155 -0.00727 78 7PY -0.00113 -0.00834 -0.00696 -0.00440 -0.01542 79 7PZ -0.00363 0.00727 0.00338 -0.00432 -0.00055 80 8PX -0.04130 0.01121 -0.03815 0.03738 0.02401 81 8PY 0.00376 0.02679 0.02270 0.01402 0.05038 82 8PZ 0.01158 -0.02392 -0.01108 0.01424 0.00183 83 9PX 0.17059 -0.05900 0.18280 -0.12348 -0.11237 84 9PY -0.01167 -0.07782 -0.08969 -0.02901 -0.19639 85 9PZ -0.02213 0.10136 0.04701 -0.06379 -0.00866 86 10PX -0.05275 0.19360 -0.46820 -0.05687 0.29326 87 10PY -0.13006 -0.09111 0.15652 -0.07313 0.23312 88 10PZ -0.19600 -0.16903 -0.09455 0.16907 0.00255 89 11XX -0.03140 -0.01034 -0.05238 -0.02109 0.02452 90 11YY 0.00677 0.02403 -0.00931 0.02896 -0.00818 91 11ZZ 0.01246 0.00173 0.00918 -0.00004 -0.00910 92 11XY 0.01571 -0.01547 0.00801 -0.01651 0.01169 93 11XZ -0.03543 -0.02276 -0.00949 0.02759 0.00240 94 11YZ 0.01826 0.01506 0.00624 -0.00026 0.00254 95 12XX 0.13492 0.23911 0.04533 0.12879 -0.04203 96 12YY -0.04598 0.02432 -0.23728 -0.24094 0.15907 97 12ZZ -0.06869 0.17534 -0.33539 -0.03722 0.16525 98 12XY -0.05100 0.10850 -0.06094 0.09762 -0.04957 99 12XZ 0.23856 0.11449 0.05543 -0.16560 -0.00972 100 12YZ -0.13105 -0.08152 -0.03963 0.00411 -0.01515 101 11 H 1S 0.08921 -0.49263 -0.06762 0.13561 0.03536 102 2S -1.01223 1.13035 -0.06794 -0.10774 -0.05028 103 12 H 1S 0.08333 0.45136 0.51366 0.28450 0.29938 104 2S -0.73977 -0.41681 -0.81138 -0.09808 -1.03567 105 13 H 1S -0.11453 -0.22756 0.26076 0.03806 0.45243 106 2S 0.10205 0.21115 -0.62047 -0.39107 -0.80945 107 14 H 1S -0.54009 -0.18667 0.06997 -0.11797 0.35148 108 2S 1.04256 0.51255 -0.13413 0.40837 -0.98917 76 77 78 79 80 V V V V V Eigenvalues -- 0.98611 1.03990 1.10671 1.37730 1.41803 1 1 C 1S 0.01121 -0.01805 0.03367 -0.10079 -0.00088 2 2S -0.48163 -0.18404 0.74107 -1.50234 0.04128 3 2PX -0.07305 -0.05023 0.15929 0.09208 -0.09432 4 2PY -0.22672 0.17722 -0.20787 0.23201 0.01363 5 2PZ -0.00050 0.15109 -0.00284 0.03198 0.06650 6 3S 1.49827 -0.48039 -1.29903 4.27216 -0.09030 7 3PX 0.08764 -0.04426 -0.65836 -0.52389 0.06446 8 3PY 0.23891 0.45632 0.15456 -0.90209 0.04245 9 3PZ 0.12990 0.07079 0.34902 -0.05777 0.10825 10 4XX -0.01929 -0.09440 -0.00162 -0.10164 -0.20994 11 4YY -0.02498 -0.03719 0.07134 -0.02224 0.18551 12 4ZZ -0.00814 0.07505 0.05957 -0.05376 0.02762 13 4XY -0.01198 -0.01240 0.02139 -0.06919 -0.11872 14 4XZ -0.01506 0.03571 0.00656 0.06843 0.15308 15 4YZ -0.00261 0.11897 0.01978 -0.00839 0.25825 16 2 C 1S 0.01070 -0.01283 0.06241 -0.03153 0.01566 17 2S 0.05571 -0.85449 0.38303 -0.52852 0.22149 18 2PX 0.00708 -0.23445 -0.11542 0.02625 -0.02050 19 2PY 0.15747 -0.06438 0.23712 0.14431 -0.07019 20 2PZ 0.03060 0.18778 -0.07368 0.00142 -0.01033 21 3S -0.46711 1.80052 -0.88093 0.76644 -0.59785 22 3PX -0.08672 0.80941 -0.45194 -0.70918 0.18823 23 3PY -0.49168 0.52077 -0.20881 -1.73693 0.22875 24 3PZ -0.01408 -1.26813 -0.22807 -0.02985 -0.00834 25 4XX 0.02868 -0.08342 0.04390 0.02223 0.33346 26 4YY 0.00620 -0.15504 0.01591 -0.05852 -0.24064 27 4ZZ -0.02568 0.12255 0.04119 -0.03767 -0.06725 28 4XY 0.00846 0.00238 -0.01124 0.06941 0.08345 29 4XZ 0.02142 -0.01897 0.00527 -0.06462 -0.12384 30 4YZ 0.00088 -0.03413 -0.04449 0.01335 -0.33305 31 3 C 1S -0.01714 -0.01971 0.02996 0.03352 0.00280 32 2S 0.41267 -0.45099 0.79458 0.57672 0.03160 33 2PX -0.03060 0.13823 0.23554 0.00834 0.06207 34 2PY -0.01151 -0.00236 -0.11774 0.18592 -0.04063 35 2PZ -0.14539 -0.04099 0.02094 -0.03192 -0.01531 36 3S -1.00173 0.89020 -1.27053 -1.21828 -0.03523 37 3PX -0.00860 -1.11930 -0.71463 -0.73417 0.15119 38 3PY 0.32151 -0.13061 0.08280 -1.54109 0.28098 39 3PZ 0.31846 0.86312 0.38323 0.06688 0.01295 40 4XX 0.01058 -0.04524 0.00238 -0.01318 -0.32850 41 4YY -0.00221 -0.12546 0.05418 0.05716 0.25734 42 4ZZ 0.01985 0.08506 0.07667 0.03669 0.06919 43 4XY 0.03882 0.09066 0.05025 -0.05543 -0.03061 44 4XZ 0.03762 -0.10334 -0.00925 0.05317 0.16393 45 4YZ -0.01218 -0.01022 -0.01502 -0.02524 0.32453 46 4 C 1S 0.03445 -0.00459 0.04741 0.07711 -0.01883 47 2S -1.08368 -0.32648 0.96227 1.19018 -0.28313 48 2PX 0.19109 -0.02065 0.12109 0.11336 -0.04751 49 2PY 0.41540 -0.06679 0.06603 0.15201 0.01063 50 2PZ -0.03322 -0.02170 0.01295 0.01000 0.05611 51 3S 2.72730 0.17084 -2.09740 -3.43072 0.87053 52 3PX -0.30541 0.56509 0.06698 -0.58920 0.03757 53 3PY -0.67481 -0.56728 -0.02692 -0.56497 0.17046 54 3PZ -0.21053 -0.19732 -0.33317 -0.00983 0.09688 55 4XX -0.04697 -0.11446 0.00391 0.09448 0.19748 56 4YY -0.05014 0.00343 0.10425 0.01474 -0.20360 57 4ZZ -0.02442 0.04785 0.05501 0.02875 -0.02863 58 4XY -0.03763 -0.01743 0.00969 0.04982 0.04405 59 4XZ -0.00943 0.10715 0.01173 -0.05613 -0.14718 60 4YZ 0.03361 0.06592 0.00061 0.02670 -0.24602 61 5 H 1S 0.37131 0.12686 0.17719 0.18976 -0.03082 62 2S -1.07997 -0.13233 0.30895 0.09754 -0.05170 63 6 H 1S 0.50285 -0.25650 0.10634 0.33621 0.06215 64 2S -1.15423 -0.36401 0.32385 0.52995 -0.18268 65 7 H 1S 0.47518 0.14970 0.23578 0.31256 -0.19586 66 2S -0.81207 -0.03363 0.55787 0.40171 -0.10546 67 8 H 1S -0.34638 -0.34770 -0.03605 0.17779 0.05395 68 2S 0.44451 -0.30079 0.04929 0.39717 -0.06504 69 9 H 1S -0.20533 0.37212 0.28424 0.12830 -0.01174 70 2S 0.55977 -0.16653 0.33393 0.33832 0.01957 71 10 Br 1S 0.00384 0.00469 0.00712 0.00217 -0.00151 72 2S -0.02549 -0.02867 -0.05452 -0.00745 0.00619 73 3S 0.03102 0.03042 0.08038 -0.00567 0.00054 74 4S 0.05871 0.07262 0.10363 0.04606 -0.03001 75 5S -0.42485 -0.15526 -1.39001 0.45103 -0.08547 76 6S 0.69224 -0.18401 2.78718 -1.32829 0.34308 77 7PX 0.01397 0.01880 0.02858 0.00592 -0.00049 78 7PY 0.00329 -0.01089 -0.01730 0.00732 0.00007 79 7PZ 0.00130 -0.00046 0.00110 -0.00317 0.00149 80 8PX -0.04601 -0.06220 -0.09476 -0.01922 0.00137 81 8PY -0.01066 0.03575 0.05766 -0.02439 -0.00061 82 8PZ -0.00434 0.00199 -0.00347 0.01045 -0.00498 83 9PX 0.19829 0.26200 0.45212 0.04353 0.01143 84 9PY 0.03375 -0.12605 -0.29616 0.12049 0.01661 85 9PZ 0.02090 -0.03270 0.00171 -0.03903 0.02290 86 10PX -0.28481 -0.05758 -1.01462 0.37215 -0.13415 87 10PY -0.01038 -0.21794 0.77482 -0.30013 -0.02887 88 10PZ -0.05192 0.10470 0.09309 -0.01884 -0.02114 89 11XX -0.03059 -0.03953 -0.08287 0.00989 -0.02743 90 11YY -0.02171 0.02344 -0.05151 0.01785 0.02086 91 11ZZ 0.01236 -0.01970 0.02313 -0.01446 0.00223 92 11XY -0.00415 -0.00758 0.06741 -0.02187 -0.00603 93 11XZ -0.01015 0.02939 0.00641 -0.00885 -0.00376 94 11YZ 0.00047 -0.01863 -0.01183 -0.01161 0.00578 95 12XX -0.03580 0.09455 -0.20437 0.12427 0.07307 96 12YY -0.05834 -0.24549 -0.37033 0.21326 -0.20599 97 12ZZ -0.25325 0.07741 -0.81143 0.37721 -0.10975 98 12XY 0.01717 0.14423 -0.42240 0.15503 0.02009 99 12XZ 0.05824 -0.16136 -0.05536 0.07807 0.01112 100 12YZ -0.00085 0.09451 0.08309 0.05882 -0.02886 101 11 H 1S -0.10716 0.49521 0.35684 -0.14179 0.08153 102 2S 0.22240 -0.24577 -0.06140 -0.19806 0.07996 103 12 H 1S 0.14643 -0.15997 0.17899 -0.28017 -0.02410 104 2S -0.47098 0.01298 0.42319 -0.14368 -0.05573 105 13 H 1S 0.22029 0.15210 0.26109 -0.42504 0.12822 106 2S -0.41687 -0.21192 0.38980 -0.49780 -0.00345 107 14 H 1S 0.20405 -0.32109 0.00068 -0.41774 -0.11161 108 2S -0.52520 0.12391 -0.06148 -0.48533 0.08053 81 82 83 84 85 V V V V V Eigenvalues -- 1.45543 1.52924 1.57969 1.61616 1.68418 1 1 C 1S 0.07363 -0.01951 -0.00458 -0.00472 0.07544 2 2S 0.87112 -0.31060 -0.13744 -0.13185 0.59126 3 2PX -0.10492 -0.02274 -0.02670 0.10354 0.07458 4 2PY 0.02099 -0.02830 -0.05256 0.06591 0.14650 5 2PZ -0.02447 -0.00759 -0.02149 0.07004 0.04099 6 3S -3.14376 1.14437 0.87004 -0.03194 -3.37652 7 3PX 0.31442 -0.10336 -0.00597 -0.27146 0.03323 8 3PY 0.62672 -0.17184 -0.14839 -0.00974 1.10704 9 3PZ -0.14915 0.10798 0.17715 -0.22390 -0.55055 10 4XX -0.05117 -0.12960 -0.03887 0.10537 -0.00883 11 4YY 0.07751 0.08592 0.05525 -0.01288 0.01862 12 4ZZ 0.06325 0.03260 -0.00290 -0.09886 0.04415 13 4XY -0.13035 -0.15519 0.02469 0.33140 0.02903 14 4XZ 0.12648 0.14041 0.04919 -0.24068 -0.08520 15 4YZ -0.02480 -0.07555 0.00479 0.27871 0.16141 16 2 C 1S -0.06122 0.07992 0.01120 0.01222 -0.15874 17 2S -0.94779 1.16097 0.24826 0.35394 -1.77815 18 2PX 0.02284 0.01436 0.20459 -0.10659 -0.13747 19 2PY 0.14175 -0.17085 0.06229 -0.13945 -0.08659 20 2PZ 0.04800 -0.00929 -0.02117 -0.02439 0.02149 21 3S 2.52198 -3.34266 -1.51326 -0.91554 6.80442 22 3PX 0.59390 -0.51031 -0.12967 0.78706 -0.23575 23 3PY 0.65809 0.65886 -0.23078 0.67705 0.59946 24 3PZ -0.08344 -0.17356 0.53466 0.06330 -0.61164 25 4XX 0.00014 -0.00696 -0.07576 -0.08508 -0.04214 26 4YY -0.01484 0.00716 -0.01802 0.05723 0.00942 27 4ZZ -0.07368 0.08301 0.05919 0.04748 -0.05990 28 4XY 0.15190 0.28585 0.01513 -0.29654 0.02616 29 4XZ -0.22407 -0.28216 0.16648 0.17648 -0.06867 30 4YZ 0.05598 0.20643 -0.15030 -0.26713 0.03634 31 3 C 1S -0.09040 0.00557 -0.05452 -0.05536 0.11885 32 2S -1.22230 0.16950 -0.82409 -0.43656 1.34253 33 2PX -0.18539 0.08283 -0.03528 0.14206 -0.03199 34 2PY -0.06397 0.04344 -0.02201 0.16184 -0.07986 35 2PZ -0.04274 -0.02317 -0.01095 -0.03241 0.03472 36 3S 3.64956 -0.07769 2.91113 2.43580 -5.43531 37 3PX -0.08037 0.13750 0.03989 -0.33708 -0.74827 38 3PY -0.53445 0.34402 -0.29251 -0.85067 0.27176 39 3PZ 0.00954 0.12801 0.29716 0.53962 -0.78099 40 4XX -0.10049 0.04423 0.06696 -0.17625 -0.02240 41 4YY -0.04105 -0.14449 -0.02543 0.08852 0.00006 42 4ZZ 0.01677 0.12786 -0.07986 0.05633 0.10424 43 4XY -0.13826 -0.18601 0.16289 -0.16465 -0.14094 44 4XZ 0.13649 0.21966 -0.11627 0.08988 0.06801 45 4YZ -0.14965 -0.25367 0.10437 -0.17962 -0.14897 46 4 C 1S 0.07188 -0.04033 0.05433 0.03608 -0.05531 47 2S 0.91593 -0.43542 0.61155 0.20824 -0.50869 48 2PX -0.01522 -0.05607 0.05425 -0.16496 0.06128 49 2PY 0.02141 0.00983 0.01505 -0.09595 0.10463 50 2PZ -0.00207 -0.06105 0.03390 -0.06798 0.01630 51 3S -3.26667 1.41477 -2.17497 -1.69923 2.60666 52 3PX -0.29098 0.25138 -0.24877 0.22778 0.15130 53 3PY -0.64499 0.07322 -0.68822 -0.56479 0.70778 54 3PZ 0.21281 -0.04113 0.03093 0.39913 -0.39232 55 4XX 0.10714 0.03536 -0.03191 0.13437 0.04181 56 4YY -0.02339 0.00449 0.02383 0.01068 0.00039 57 4ZZ 0.01407 -0.08267 0.06346 -0.12502 -0.06544 58 4XY 0.07626 0.10954 -0.11691 0.28275 0.09759 59 4XZ -0.07318 -0.12438 0.06985 -0.26293 -0.01304 60 4YZ 0.09184 0.24334 -0.09677 0.33481 0.02220 61 5 H 1S 0.20510 -0.17202 0.19316 0.10112 -0.25739 62 2S 0.25672 -0.02991 0.09931 0.31216 -0.31451 63 6 H 1S 0.26586 -0.10744 0.16746 0.14502 -0.12290 64 2S 0.41505 -0.44546 -0.00816 -0.11596 -0.19210 65 7 H 1S 0.24785 -0.08744 0.19900 0.12683 -0.14012 66 2S 0.32377 -0.15236 0.20526 -0.01788 -0.01611 67 8 H 1S -0.38451 -0.05394 -0.22245 -0.21334 0.35692 68 2S -0.28430 -0.07292 -0.23779 -0.12809 0.29914 69 9 H 1S -0.43882 -0.00685 -0.13024 -0.16494 0.37523 70 2S -0.42582 0.02325 -0.28906 0.04814 0.21716 71 10 Br 1S 0.00775 -0.02024 -0.05242 -0.00361 -0.02576 72 2S -0.03734 0.10186 0.26257 0.01667 0.12100 73 3S 0.01462 -0.04886 -0.12259 -0.00482 -0.03136 74 4S 0.15153 -0.40809 -1.06325 -0.07082 -0.54963 75 5S 0.35868 -0.89349 -0.44508 0.03769 -0.03991 76 6S -1.56121 3.88404 5.17621 0.21324 1.92714 77 7PX 0.00258 -0.00637 0.00476 -0.00120 0.02171 78 7PY -0.00575 0.00650 0.00121 -0.00198 -0.01775 79 7PZ -0.00357 0.00169 -0.00115 0.00023 -0.00074 80 8PX -0.00826 0.02019 -0.01585 0.00418 -0.07184 81 8PY 0.01896 -0.02112 -0.00363 0.00623 0.05857 82 8PZ 0.01199 -0.00492 0.00368 -0.00107 0.00232 83 9PX -0.00098 -0.00064 0.08291 -0.02094 0.26912 84 9PY -0.06157 0.04542 -0.01164 -0.00943 -0.21079 85 9PZ -0.05370 -0.02090 -0.01206 0.01774 0.00643 86 10PX 0.39872 -0.85628 -0.33284 -0.04084 0.23688 87 10PY -0.22548 0.46544 0.24037 -0.07486 -0.21100 88 10PZ 0.00999 0.30963 0.02241 -0.05716 -0.15304 89 11XX 0.01731 -0.01792 0.02838 -0.00748 0.00210 90 11YY -0.01089 0.03256 0.02330 0.00379 0.00044 91 11ZZ -0.01358 0.02722 0.04989 0.00300 0.00629 92 11XY -0.02202 0.03620 0.02086 -0.00479 -0.02739 93 11XZ 0.01885 0.03857 -0.00152 -0.00913 -0.01529 94 11YZ 0.00606 -0.02693 0.00425 0.01379 0.00445 95 12XX 0.21628 -0.70155 -1.94499 -0.03131 -1.17064 96 12YY 0.39532 -1.08960 -1.92028 -0.16188 -1.09095 97 12ZZ 0.46614 -1.13195 -2.10307 -0.12837 -1.02657 98 12XY 0.20523 -0.34338 -0.16771 0.03004 0.31822 99 12XZ -0.07742 -0.27114 0.00492 0.04337 0.12597 100 12YZ -0.05753 0.18774 -0.01818 -0.08167 -0.05699 101 11 H 1S -0.20551 0.41433 -0.04019 0.03560 -0.54602 102 2S -0.21452 0.36225 -0.21566 0.15715 -0.46910 103 12 H 1S 0.27902 0.02598 -0.02802 -0.08564 0.30466 104 2S 0.17306 -0.18739 -0.24025 0.13761 0.34196 105 13 H 1S 0.23695 -0.04825 0.03386 0.01210 0.20622 106 2S 0.33098 -0.15987 -0.04300 -0.09460 -0.01767 107 14 H 1S 0.23233 -0.15080 -0.03267 -0.00002 0.19445 108 2S 0.41184 -0.17859 -0.07131 -0.03776 0.09411 86 87 88 89 90 V V V V V Eigenvalues -- 1.82671 1.86602 1.90350 1.92368 1.97232 1 1 C 1S 0.00999 0.00866 0.01765 -0.00664 -0.01296 2 2S -0.12216 -0.20700 -0.22587 -0.12634 0.03643 3 2PX 0.02488 0.02584 0.04938 -0.04561 -0.04118 4 2PY 0.09393 0.08314 0.18335 0.00690 -0.09345 5 2PZ 0.05047 -0.03686 -0.04059 -0.00831 0.02756 6 3S 0.09803 0.23608 -0.24408 0.52034 0.60698 7 3PX 0.11340 -0.31588 -0.09513 -0.26581 0.03394 8 3PY -0.30488 -0.04533 -0.11005 -0.13223 -0.31613 9 3PZ -0.53874 0.07247 0.09866 0.03125 -0.53562 10 4XX -0.33467 0.05237 -0.13512 0.12472 -0.32655 11 4YY 0.41948 0.08771 0.28953 -0.01881 0.10238 12 4ZZ -0.09667 -0.12647 -0.16985 -0.09273 0.22262 13 4XY 0.09389 0.35392 0.06149 0.02281 -0.05070 14 4XZ 0.05059 -0.38327 0.04377 -0.23424 0.03809 15 4YZ 0.39337 0.06199 -0.33867 -0.05525 0.44946 16 2 C 1S 0.02491 0.04480 0.00759 -0.00243 0.00617 17 2S 0.18726 0.04669 -0.01983 0.20723 0.46343 18 2PX 0.07053 0.03290 -0.17615 -0.16499 -0.06962 19 2PY -0.13442 0.00623 -0.25987 -0.04302 0.05124 20 2PZ -0.08821 0.07913 0.03660 -0.11557 -0.13433 21 3S -0.73250 -1.42969 -0.15368 -0.45208 -0.93148 22 3PX -0.52054 0.97508 0.34246 0.78412 0.20021 23 3PY 0.80116 0.21085 0.53537 -0.36736 -0.27632 24 3PZ 1.40080 -0.24475 -0.43340 0.46174 1.26922 25 4XX -0.05790 -0.15544 -0.37808 0.14605 -0.32099 26 4YY 0.03590 0.27835 0.39866 0.03514 0.00427 27 4ZZ -0.00415 -0.11512 -0.02808 -0.15453 0.30663 28 4XY 0.25254 0.16091 0.03641 -0.22900 -0.11924 29 4XZ -0.00321 -0.04249 -0.15089 -0.62475 -0.17163 30 4YZ -0.35573 0.09711 -0.17644 -0.02054 0.26795 31 3 C 1S -0.00973 -0.04269 -0.00186 -0.03787 -0.02569 32 2S 0.02439 -0.14495 -0.06625 0.12970 0.05742 33 2PX 0.01040 -0.00286 0.19749 0.14047 0.10814 34 2PY 0.04762 -0.08500 0.22232 0.07821 0.04037 35 2PZ 0.06374 -0.04338 -0.01084 0.08580 0.07004 36 3S 0.49327 1.47112 0.17474 0.77602 0.82773 37 3PX 1.08274 0.18694 -0.40933 0.26794 -0.11173 38 3PY -0.41314 0.49816 -0.22020 0.08873 0.52500 39 3PZ -0.76251 1.11553 0.57470 -0.48505 0.13080 40 4XX 0.18540 0.10811 -0.22353 -0.25007 0.26803 41 4YY -0.21206 -0.25168 0.31992 0.00846 -0.13429 42 4ZZ 0.01021 0.13264 -0.10022 0.24319 -0.14917 43 4XY 0.04992 -0.19480 -0.01543 -0.17783 -0.08847 44 4XZ 0.01999 0.33785 -0.12621 -0.37230 -0.43235 45 4YZ -0.20306 0.15582 -0.27105 0.23931 -0.02493 46 4 C 1S -0.00647 -0.01228 0.01221 0.00118 0.00242 47 2S 0.03039 0.26927 -0.24533 0.12324 0.08138 48 2PX 0.05246 0.00857 -0.08138 0.03199 0.02670 49 2PY -0.02237 0.13293 -0.14468 0.03675 0.03616 50 2PZ -0.05618 -0.00650 0.05397 -0.02796 0.01222 51 3S -0.01334 -0.45937 -0.06532 -0.17185 -0.05177 52 3PX -0.38595 -0.01436 0.24169 -0.14577 0.26113 53 3PY 0.24606 -0.44067 0.00679 0.05515 -0.20439 54 3PZ 0.34420 -0.31669 -0.23930 0.31283 -0.24722 55 4XX -0.31916 0.26383 0.00289 -0.25260 0.29886 56 4YY 0.23448 -0.43339 0.12551 0.10445 -0.17890 57 4ZZ 0.06276 0.16137 -0.14314 0.15930 -0.11288 58 4XY -0.21338 -0.25380 0.08734 -0.17476 -0.08311 59 4XZ 0.33299 0.12482 -0.00117 0.16288 -0.25793 60 4YZ 0.16230 -0.26496 -0.46670 0.16451 -0.21882 61 5 H 1S -0.02716 -0.12385 0.08685 0.05707 0.09446 62 2S -0.00049 0.03542 -0.01143 0.02464 0.00243 63 6 H 1S 0.00322 -0.08099 0.07393 0.01848 -0.18181 64 2S 0.23060 -0.08138 -0.14956 0.11890 -0.08115 65 7 H 1S -0.03606 -0.04549 0.14934 -0.11939 0.09474 66 2S -0.13742 0.22678 0.07448 -0.04870 0.09989 67 8 H 1S 0.29559 -0.31048 -0.08039 -0.11996 -0.36886 68 2S 0.32298 -0.18633 -0.13328 0.12195 -0.15247 69 9 H 1S -0.27001 0.04113 0.17534 -0.47559 0.01351 70 2S -0.29641 0.31136 0.17715 -0.13162 0.02204 71 10 Br 1S 0.01068 0.00106 0.00130 -0.00753 0.00365 72 2S -0.04515 -0.00480 -0.00528 0.03280 -0.01795 73 3S -0.00256 0.00119 -0.00067 -0.00227 0.00660 74 4S 0.23300 0.02087 0.02720 -0.15995 0.08095 75 5S -0.08296 -0.05231 -0.07065 0.24805 0.02264 76 6S -0.45920 -0.06465 0.02888 -0.01500 -0.31368 77 7PX -0.01673 -0.00032 -0.00132 0.00828 -0.00419 78 7PY 0.01111 -0.00080 0.00029 -0.00645 0.00385 79 7PZ -0.00084 0.00059 0.00159 -0.00247 0.00006 80 8PX 0.05467 0.00065 0.00406 -0.02625 0.01382 81 8PY -0.03631 0.00282 -0.00070 0.02050 -0.01264 82 8PZ 0.00264 -0.00172 -0.00504 0.00805 -0.00036 83 9PX -0.18321 0.02098 0.00258 0.04852 -0.04640 84 9PY 0.12119 -0.01689 -0.00531 -0.04061 0.04350 85 9PZ -0.00559 -0.00444 0.00923 -0.02105 0.01801 86 10PX -0.29445 -0.03652 -0.08631 0.25489 -0.07713 87 10PY 0.19702 -0.07663 -0.03516 -0.18780 0.03340 88 10PZ 0.02537 0.02190 0.04524 -0.10280 -0.16090 89 11XX -0.01028 -0.00662 -0.00281 0.00888 -0.00389 90 11YY 0.01121 0.00541 0.00604 -0.00277 -0.00438 91 11ZZ 0.02211 0.00195 0.00070 -0.01782 0.00308 92 11XY 0.02760 -0.00035 0.00524 -0.02752 0.00814 93 11XZ 0.00044 0.00967 0.00587 -0.00457 -0.01567 94 11YZ 0.00907 -0.00181 -0.00679 0.00610 0.00558 95 12XX 0.63767 0.07016 0.07666 -0.32653 0.21925 96 12YY 0.44425 -0.03915 -0.02696 -0.24086 0.19197 97 12ZZ 0.32416 0.00825 0.03144 -0.13766 0.11667 98 12XY -0.25645 0.01720 -0.02055 0.19889 -0.08028 99 12XZ -0.01249 -0.05900 -0.04891 0.06059 0.12064 100 12YZ -0.04876 0.00677 0.04172 -0.06240 -0.05355 101 11 H 1S -0.25541 0.33631 0.11239 -0.00357 -0.42385 102 2S -0.43862 0.16312 0.17530 -0.10132 -0.29430 103 12 H 1S 0.06081 0.09521 0.12427 0.08098 0.03685 104 2S 0.08019 -0.00183 -0.01529 -0.04262 0.04186 105 13 H 1S 0.05326 0.04138 0.13481 0.00939 -0.24490 106 2S -0.24649 -0.04817 0.02890 -0.03909 -0.17835 107 14 H 1S 0.11012 0.01616 0.11455 -0.15177 0.04108 108 2S 0.05454 -0.14737 -0.02320 -0.01768 0.07921 91 92 93 94 95 V V V V V Eigenvalues -- 2.00706 2.06478 2.13841 2.20392 2.25167 1 1 C 1S -0.02290 -0.00038 0.00124 0.00312 -0.00205 2 2S 0.03888 0.02150 -0.02361 0.10879 -0.06103 3 2PX -0.03566 -0.02200 0.03676 0.04095 0.03517 4 2PY -0.10261 0.00371 0.00797 -0.03712 -0.00338 5 2PZ 0.01934 0.05236 0.04270 0.03102 -0.07518 6 3S 0.57956 -0.02516 0.05073 -0.10583 0.05785 7 3PX -0.35298 -0.22763 0.48213 0.16148 0.21173 8 3PY -0.01769 0.18699 0.06364 0.13210 -0.17434 9 3PZ -0.24625 0.31741 0.19066 -0.03706 -0.27959 10 4XX 0.14976 0.48323 0.15285 0.23718 -0.46451 11 4YY -0.30086 -0.09422 -0.10198 -0.36684 -0.18133 12 4ZZ 0.13990 -0.38432 -0.02003 0.12706 0.65344 13 4XY 0.01827 -0.07851 -0.04037 0.25041 0.32327 14 4XZ -0.27683 -0.13145 0.60885 0.16552 -0.00507 15 4YZ 0.37580 -0.09786 0.06769 -0.13056 -0.19636 16 2 C 1S 0.01598 -0.00380 -0.00692 -0.01902 0.00068 17 2S 0.44630 0.01990 0.16995 0.21786 -0.07705 18 2PX 0.06107 -0.01098 0.00955 0.00424 0.02877 19 2PY 0.23021 0.02762 0.08722 0.05631 -0.04883 20 2PZ -0.06616 0.01066 -0.03157 -0.02245 -0.04572 21 3S -1.56481 0.02720 -0.31992 0.02464 0.11333 22 3PX 0.72068 0.08606 -0.01691 -0.28108 -0.09939 23 3PY -0.16753 -0.02687 0.06200 0.10048 0.03551 24 3PZ 0.59110 -0.02969 -0.18848 0.38410 -0.01985 25 4XX 0.13675 0.34541 0.01327 -0.43418 0.20278 26 4YY -0.18015 -0.31793 0.12588 -0.32977 0.03786 27 4ZZ 0.02900 -0.03161 -0.14050 0.69827 -0.22791 28 4XY -0.04188 0.13188 -0.47194 0.28725 -0.06028 29 4XZ -0.21555 -0.18471 0.06654 -0.07076 0.00011 30 4YZ 0.23189 -0.37378 -0.09083 -0.23641 -0.02182 31 3 C 1S -0.01241 0.00079 -0.02599 -0.00734 0.00288 32 2S -0.55369 0.03950 0.13511 0.21857 -0.04406 33 2PX 0.04777 0.02234 -0.01588 0.02764 0.01387 34 2PY 0.21861 -0.03357 -0.09547 -0.03511 -0.02247 35 2PZ -0.07969 -0.02336 0.03978 0.04863 -0.07886 36 3S 1.64545 -0.06739 0.10886 -0.21423 -0.02763 37 3PX 0.73445 -0.02930 0.17276 0.16319 0.16102 38 3PY -0.19957 0.09950 0.04025 -0.01642 -0.21156 39 3PZ 0.63425 0.07695 0.30204 -0.31436 -0.20210 40 4XX -0.09762 0.35201 0.01095 -0.29959 -0.24424 41 4YY 0.18466 -0.32156 -0.02582 -0.14458 -0.24035 42 4ZZ -0.05822 -0.03597 -0.01597 0.39713 0.49922 43 4XY 0.07296 0.10942 -0.34738 0.05111 0.30289 44 4XZ 0.30939 -0.19926 0.08247 -0.04471 -0.06297 45 4YZ -0.29725 -0.33603 -0.20293 -0.07486 -0.08595 46 4 C 1S 0.02455 -0.00224 0.00132 -0.00187 0.00101 47 2S -0.04708 -0.00662 0.01819 0.03527 0.02094 48 2PX -0.05193 0.03084 -0.04986 -0.00180 0.02504 49 2PY -0.11804 -0.01691 0.01347 0.04475 -0.03452 50 2PZ 0.02365 -0.03748 -0.05217 0.01553 -0.06876 51 3S -0.62949 0.07741 -0.01685 0.12776 -0.10207 52 3PX -0.39680 0.22392 -0.29742 -0.28452 0.03266 53 3PY 0.03571 -0.14743 -0.21492 0.06558 -0.05945 54 3PZ -0.24630 -0.32220 -0.27935 0.09941 -0.11282 55 4XX -0.19724 0.41717 0.28254 -0.07073 0.35807 56 4YY 0.28103 -0.04612 -0.21699 -0.28059 0.10819 57 4ZZ -0.07259 -0.37275 -0.03521 0.34827 -0.47206 58 4XY 0.05739 -0.15007 -0.08918 0.15833 -0.12154 59 4XZ 0.31718 -0.11162 0.52884 0.08125 0.06893 60 4YZ -0.41522 -0.13992 -0.03313 -0.11391 0.00617 61 5 H 1S -0.05185 -0.02425 -0.42931 -0.10897 -0.09551 62 2S -0.05297 -0.00719 -0.04637 -0.07327 0.02857 63 6 H 1S 0.26181 -0.30222 0.05883 0.26138 -0.23902 64 2S 0.08213 -0.06026 -0.06068 0.00005 0.06766 65 7 H 1S 0.22517 0.28942 0.19451 -0.20884 0.35136 66 2S 0.04795 0.07135 0.01241 -0.01680 -0.05235 67 8 H 1S 0.12928 0.05329 -0.18551 0.17889 0.36305 68 2S 0.02007 -0.04890 0.13780 0.03836 0.03250 69 9 H 1S 0.07187 -0.03265 0.01279 -0.28309 -0.37376 70 2S 0.01440 0.06194 0.13548 0.02913 -0.00080 71 10 Br 1S -0.00322 0.00114 -0.00260 0.00373 -0.00089 72 2S 0.01528 -0.00528 0.00869 -0.01391 0.00029 73 3S -0.00527 0.00159 0.00753 -0.00713 0.00937 74 4S -0.06650 0.02334 -0.05768 0.08591 -0.01504 75 5S 0.07073 0.00615 0.03718 -0.17863 0.15679 76 6S 0.08111 -0.12946 0.20295 0.08685 -0.22775 77 7PX 0.00185 -0.00242 0.00537 -0.00641 0.00137 78 7PY -0.00152 -0.00177 0.00003 0.00582 -0.00180 79 7PZ -0.00200 0.00040 -0.00156 0.00253 -0.00238 80 8PX -0.00558 0.00772 -0.01706 0.02014 -0.00401 81 8PY 0.00470 0.00573 -0.00061 -0.01860 0.00549 82 8PZ 0.00662 -0.00143 0.00492 -0.00805 0.00780 83 9PX -0.00001 -0.02023 0.03716 -0.02491 -0.01352 84 9PY -0.00709 -0.02142 0.02972 0.03893 0.00179 85 9PZ -0.02426 0.01123 -0.01128 0.02066 -0.03093 86 10PX 0.07226 0.02888 -0.00760 -0.21240 0.09343 87 10PY -0.02905 0.01945 -0.09551 0.12533 -0.06206 88 10PZ -0.03440 -0.03795 0.02398 -0.00456 0.05435 89 11XX 0.00675 -0.00791 -0.00085 -0.01095 -0.00292 90 11YY -0.00147 0.00661 -0.00486 0.00458 -0.00418 91 11ZZ -0.00398 0.00170 -0.01226 0.02419 -0.01348 92 11XY -0.00725 -0.00204 -0.01213 0.01898 -0.00690 93 11XZ 0.00317 -0.00236 -0.00343 0.00697 0.00163 94 11YZ 0.00645 0.00718 0.00416 -0.00401 -0.00099 95 12XX -0.13358 0.08701 -0.13904 0.24049 -0.01277 96 12YY -0.08427 0.01717 -0.12028 0.13670 -0.00177 97 12ZZ -0.08105 0.03825 -0.06824 -0.00278 0.06201 98 12XY 0.03551 0.01269 0.07434 -0.15003 0.04821 99 12XZ 0.00056 0.01578 0.01281 -0.04121 -0.01099 100 12YZ -0.05116 -0.04140 -0.01897 0.02422 0.00692 101 11 H 1S -0.01250 -0.06630 0.12009 -0.55558 0.15336 102 2S -0.04226 0.03547 0.12731 0.03256 -0.00100 103 12 H 1S 0.01841 -0.05703 -0.45877 -0.24214 0.05281 104 2S 0.06797 0.00937 -0.09196 0.02485 -0.01533 105 13 H 1S -0.21992 0.31746 0.14733 -0.01727 -0.49925 106 2S -0.05443 0.05217 -0.02870 -0.01384 0.02868 107 14 H 1S -0.22824 -0.29961 0.16291 0.17995 0.43481 108 2S -0.03689 -0.07591 0.05256 -0.05098 0.00236 96 97 98 99 100 V V V V V Eigenvalues -- 2.29130 2.35957 2.38231 2.39369 2.54363 1 1 C 1S 0.00629 -0.00817 -0.01824 0.00886 -0.04526 2 2S 0.00720 -0.09372 -0.00724 -0.00578 -0.06433 3 2PX 0.06499 0.00180 -0.02986 -0.00464 -0.05080 4 2PY 0.04003 -0.01803 -0.09278 0.06073 -0.17065 5 2PZ 0.02073 -0.00816 0.06109 0.01138 0.05731 6 3S -0.27886 0.32589 0.68982 -0.20547 1.21947 7 3PX 0.32963 0.01973 0.04818 -0.09379 -0.19365 8 3PY 0.11756 -0.20181 -0.32230 0.18140 -0.65217 9 3PZ 0.12231 -0.00268 0.27304 -0.00617 0.00805 10 4XX 0.25076 -0.12164 0.22346 0.17008 -0.24904 11 4YY -0.16891 0.16807 0.35083 0.10066 0.34572 12 4ZZ -0.07271 -0.03813 -0.61603 -0.25354 -0.20349 13 4XY 0.49160 0.08052 0.28348 -0.58403 0.17666 14 4XZ 0.49525 0.05900 0.24565 -0.05409 -0.01733 15 4YZ 0.14721 0.04052 0.19189 0.20363 -0.21936 16 2 C 1S -0.00329 0.02340 0.01917 -0.00954 0.09321 17 2S -0.22164 -0.00345 -0.01900 0.01354 -0.03924 18 2PX 0.04169 0.00777 0.02368 0.04574 0.15939 19 2PY 0.04514 -0.05055 -0.05598 0.09323 -0.03343 20 2PZ 0.01774 -0.01471 0.03939 -0.02664 0.15014 21 3S 0.61070 -0.45769 -0.43813 0.21287 -2.17148 22 3PX 0.09399 0.04193 -0.09380 -0.11895 0.70085 23 3PY 0.07179 -0.02209 -0.65733 0.18014 -0.43941 24 3PZ -0.22414 0.17669 0.30273 -0.08893 0.80708 25 4XX 0.13501 0.36539 -0.06545 -0.30473 -0.06762 26 4YY 0.10929 0.08318 -0.00784 0.30606 -0.19877 27 4ZZ -0.16092 -0.40640 0.06869 0.00437 0.49481 28 4XY -0.00285 -0.20327 0.11817 -0.22406 -0.55841 29 4XZ -0.13989 -0.06431 -0.05019 0.21930 -0.48665 30 4YZ 0.10714 0.06526 0.45943 0.08996 0.02109 31 3 C 1S 0.00741 -0.00165 0.01998 -0.01368 -0.09085 32 2S 0.05506 -0.08251 -0.02588 -0.02049 -0.09531 33 2PX 0.04029 0.01245 -0.00504 0.01327 0.15676 34 2PY 0.08006 0.03200 0.08043 -0.05888 -0.02936 35 2PZ -0.01417 -0.01651 -0.07160 0.00309 0.16787 36 3S -0.46019 0.25196 -0.42773 0.22514 2.34784 37 3PX -0.02413 0.23102 0.15220 0.14339 0.64466 38 3PY 0.03597 -0.00449 0.52893 -0.43942 -0.25807 39 3PZ -0.03712 -0.09429 -0.31784 -0.11714 0.58680 40 4XX 0.00430 0.24604 -0.12735 -0.47635 0.09890 41 4YY -0.04630 -0.40531 -0.13899 -0.14600 0.12879 42 4ZZ 0.00385 0.16572 0.26424 0.62984 -0.39989 43 4XY -0.01157 0.30061 0.25187 0.29817 0.62807 44 4XZ 0.13269 -0.18501 -0.09840 0.12236 0.48458 45 4YZ -0.06494 -0.26162 0.38415 -0.20999 -0.04123 46 4 C 1S -0.00667 -0.00177 -0.01622 0.01249 0.04317 47 2S -0.05325 -0.02541 0.00921 0.03419 0.06334 48 2PX 0.06215 -0.05065 0.04291 0.01885 -0.04512 49 2PY 0.00543 0.03461 0.07819 -0.08439 -0.16831 50 2PZ 0.03765 0.03841 -0.06325 -0.01184 0.05241 51 3S 0.20695 0.05462 0.55277 -0.43607 -1.12835 52 3PX 0.36017 -0.11768 -0.08673 -0.03750 -0.25495 53 3PY 0.14782 0.12316 0.34994 -0.11466 -0.48827 54 3PZ 0.14877 0.13903 -0.22977 0.23653 0.10389 55 4XX -0.36987 -0.19050 0.18549 0.02781 0.21284 56 4YY 0.26263 -0.40575 0.24378 -0.10166 -0.26037 57 4ZZ 0.10269 0.60007 -0.46977 0.09368 0.15081 58 4XY -0.42612 0.56251 0.38933 -0.34615 -0.19902 59 4XZ -0.54897 -0.09479 0.20437 -0.19154 0.02938 60 4YZ -0.14936 -0.23595 0.01290 -0.04960 0.25138 61 5 H 1S 0.56591 -0.05687 -0.26379 0.19654 -0.02142 62 2S -0.03941 0.03369 -0.00061 0.00466 0.07286 63 6 H 1S -0.30958 0.50977 0.08310 -0.18742 -0.04786 64 2S 0.05446 -0.17218 0.06633 0.15480 0.08614 65 7 H 1S -0.21663 -0.41716 0.30878 -0.07773 0.00444 66 2S 0.03439 0.11852 -0.07353 -0.03482 0.01878 67 8 H 1S 0.04378 0.18954 0.14422 0.43969 0.18967 68 2S 0.10165 -0.04437 -0.10238 -0.04364 -0.03025 69 9 H 1S 0.02500 -0.17944 -0.20913 -0.41333 0.15860 70 2S 0.06151 -0.00108 -0.01372 0.11577 -0.06272 71 10 Br 1S -0.00176 -0.00204 0.00048 0.00018 -0.00147 72 2S 0.00780 0.00405 -0.00286 -0.00030 0.00324 73 3S -0.00134 0.01435 0.00220 -0.00166 0.00818 74 4S -0.03674 -0.04681 0.01171 0.00541 -0.02882 75 5S 0.18705 -0.01101 0.06465 0.05315 0.25247 76 6S -0.29906 0.28326 -0.21404 -0.10544 -0.41622 77 7PX 0.00260 0.00476 0.00075 -0.00122 0.00262 78 7PY -0.00363 -0.00213 0.00120 0.00067 -0.00056 79 7PZ 0.00014 -0.00223 0.00070 -0.00063 -0.00110 80 8PX -0.00814 -0.01513 -0.00241 0.00446 -0.00764 81 8PY 0.01163 0.00645 -0.00390 -0.00191 0.00120 82 8PZ -0.00043 0.00716 -0.00221 0.00206 0.00354 83 9PX 0.00409 0.03320 0.00500 -0.03872 -0.01901 84 9PY -0.02442 0.00333 0.01153 -0.00698 0.02666 85 9PZ 0.00176 -0.02037 0.00760 -0.00954 -0.00349 86 10PX 0.15689 -0.02513 0.06356 0.07394 0.15502 87 10PY -0.10278 -0.04694 0.00393 0.07245 -0.11664 88 10PZ -0.00765 0.01306 -0.04932 0.04033 -0.09841 89 11XX 0.00657 -0.00858 0.00516 0.01657 0.00373 90 11YY 0.00419 -0.00497 -0.00499 -0.01339 -0.00749 91 11ZZ -0.01325 -0.01513 -0.00355 -0.00050 -0.01556 92 11XY -0.00760 -0.01076 0.00269 0.00422 -0.01194 93 11XZ 0.00085 -0.00320 -0.00014 0.00157 -0.00535 94 11YZ 0.00075 0.00444 -0.00014 -0.00077 0.00584 95 12XX -0.06716 -0.12192 -0.00622 -0.05335 -0.03067 96 12YY -0.04841 -0.14239 0.08167 0.12135 0.03571 97 12ZZ 0.07529 -0.08353 0.05639 0.04491 0.07567 98 12XY 0.07480 0.06274 -0.01824 -0.02916 0.06568 99 12XZ -0.00227 0.01982 0.01656 -0.01698 0.05594 100 12YZ -0.00710 -0.02677 -0.00375 0.00797 -0.05373 101 11 H 1S 0.11959 0.28870 -0.05052 0.03346 -0.25837 102 2S -0.06088 -0.17957 -0.09954 0.01762 -0.01595 103 12 H 1S -0.51784 -0.03398 -0.30287 0.13648 0.01891 104 2S 0.05842 -0.01018 0.00621 -0.01829 -0.03650 105 13 H 1S 0.15815 0.00510 0.41472 0.19294 -0.00848 106 2S -0.01232 -0.05307 -0.11278 -0.08399 -0.05058 107 14 H 1S 0.33085 0.04496 -0.01120 -0.40537 0.05373 108 2S -0.01695 0.02798 0.03129 0.11509 0.00646 101 102 103 104 105 V V V V V Eigenvalues -- 2.67652 2.72450 4.11465 4.23143 4.35733 1 1 C 1S 0.04186 -0.05798 -0.23528 0.32648 -0.26248 2 2S -0.00371 -0.08573 1.45960 -1.80531 1.45378 3 2PX 0.05461 -0.02571 -0.01242 -0.01593 0.02769 4 2PY 0.23178 -0.20772 -0.02479 -0.02658 0.09345 5 2PZ -0.06857 0.05918 0.00973 -0.00497 -0.01814 6 3S -0.97530 1.36626 0.65292 -1.69456 1.81143 7 3PX 0.02077 -0.32252 0.05001 0.05993 -0.04990 8 3PY 0.52851 -0.70911 0.17081 0.00544 -0.13945 9 3PZ -0.17949 0.16456 -0.00531 0.02619 -0.01925 10 4XX 0.34374 -0.20720 -0.93218 1.23134 -0.97170 11 4YY -0.46587 0.40423 -0.82039 1.20828 -1.15108 12 4ZZ 0.18681 -0.30695 -0.92314 1.23266 -0.97689 13 4XY -0.00867 0.28988 0.02569 -0.01252 -0.04594 14 4XZ 0.09632 -0.06571 -0.01968 -0.00556 0.02399 15 4YZ 0.35753 -0.12338 -0.05212 0.01712 0.06842 16 2 C 1S -0.04594 -0.00608 -0.27747 0.14828 0.26163 17 2S 0.08246 0.06181 1.43404 -0.65975 -1.29739 18 2PX 0.02623 -0.21440 -0.02144 -0.05192 0.02472 19 2PY 0.15858 -0.20786 -0.00049 -0.09007 0.05271 20 2PZ -0.05134 -0.07345 -0.00321 -0.01014 -0.02036 21 3S 0.83027 -0.24123 1.19395 -0.86414 -1.68319 22 3PX 0.24497 -0.63852 0.13777 0.13946 -0.13808 23 3PY 0.62815 -1.06668 0.03816 0.31569 -0.01266 24 3PZ -0.15849 -0.07043 -0.13803 0.05280 0.00885 25 4XX -0.23159 0.49735 -0.93598 0.58398 0.88121 26 4YY 0.54505 -0.57301 -0.93393 0.38989 1.11880 27 4ZZ -0.46960 0.05207 -1.04624 0.55733 0.94521 28 4XY 0.43871 0.18777 0.01318 0.00802 0.04468 29 4XZ -0.20069 0.39815 0.03729 0.05689 -0.05918 30 4YZ -0.07806 0.46953 0.00308 0.07552 -0.08051 31 3 C 1S -0.05218 0.00739 -0.25396 -0.16370 0.23455 32 2S 0.06786 -0.05478 1.46800 0.78517 -1.25295 33 2PX -0.01166 -0.24503 0.01974 -0.05725 -0.01711 34 2PY -0.16598 -0.21477 -0.00262 -0.08562 -0.06447 35 2PZ 0.06453 -0.07287 0.01761 -0.00113 0.01118 36 3S 0.97799 0.11551 0.76090 0.93969 -1.34627 37 3PX -0.29894 -0.62535 -0.13048 0.20544 0.13754 38 3PY -0.45809 -0.94124 -0.07055 0.29498 0.10512 39 3PZ 0.17442 -0.02067 0.01723 -0.01382 0.04920 40 4XX -0.21886 -0.50901 -0.91275 -0.65216 0.82215 41 4YY 0.47869 0.55190 -0.90247 -0.46424 1.01291 42 4ZZ -0.42910 -0.02173 -0.95449 -0.61499 0.85818 43 4XY 0.50624 -0.14443 0.06104 0.01614 0.02087 44 4XZ -0.18201 -0.42246 0.06459 -0.05269 -0.07864 45 4YZ -0.11734 -0.47683 -0.01256 -0.08458 -0.08173 46 4 C 1S 0.04081 0.05642 -0.22474 -0.32763 -0.26646 47 2S -0.05578 0.10793 1.38519 1.82409 1.47063 48 2PX -0.07024 -0.03571 0.00933 -0.01745 -0.03254 49 2PY -0.21770 -0.18561 0.03601 -0.01594 -0.07734 50 2PZ 0.07560 0.06984 -0.00826 -0.00477 0.01613 51 3S -0.80861 -1.28620 0.72386 1.69075 1.81068 52 3PX -0.01566 -0.35421 -0.03280 0.03796 0.08386 53 3PY -0.49620 -0.66389 -0.13175 -0.00631 0.09514 54 3PZ 0.19599 0.13372 0.01358 0.03699 0.00836 55 4XX 0.35230 0.17652 -0.88784 -1.23988 -0.98652 56 4YY -0.43103 -0.36107 -0.78110 -1.20729 -1.14285 57 4ZZ 0.17007 0.28498 -0.87664 -1.23870 -0.99411 58 4XY -0.05866 -0.34670 0.02848 0.01306 -0.04423 59 4XZ 0.11899 0.08858 -0.02724 0.00630 0.02867 60 4YZ 0.38842 0.15028 -0.04542 -0.01806 0.06265 61 5 H 1S -0.13023 -0.00211 0.09099 0.07246 0.02802 62 2S 0.09918 -0.11947 -0.23805 -0.29862 -0.25597 63 6 H 1S -0.01366 -0.01149 0.07442 0.08023 0.04103 64 2S -0.06423 0.07626 -0.20892 -0.38444 -0.36495 65 7 H 1S -0.04126 -0.00778 0.07793 0.07592 0.02581 66 2S 0.03277 0.03176 -0.19272 -0.37671 -0.32857 67 8 H 1S 0.06139 0.01222 0.09012 0.02592 -0.03222 68 2S -0.11827 0.04350 -0.24994 -0.22177 0.28229 69 9 H 1S 0.11527 -0.01723 0.10369 0.02819 -0.03175 70 2S -0.05750 0.03681 -0.22073 -0.23290 0.29691 71 10 Br 1S -0.00025 -0.00095 0.00006 -0.00018 -0.00098 72 2S 0.00305 0.00648 0.00852 -0.00055 0.00624 73 3S -0.00593 -0.00767 -0.02692 0.00380 -0.00860 74 4S -0.00647 -0.02041 0.00196 -0.00320 -0.01487 75 5S -0.15544 -0.01282 0.14363 -0.08958 -0.14318 76 6S 0.32405 0.08272 -0.48371 0.29888 0.51903 77 7PX 0.00082 0.00275 -0.00071 -0.00114 -0.00138 78 7PY -0.00087 0.00180 -0.00007 0.00062 0.00106 79 7PZ 0.00112 -0.00010 0.00002 0.00052 0.00070 80 8PX -0.00314 -0.00916 0.00189 0.00415 0.00515 81 8PY 0.00327 -0.00610 0.00053 -0.00217 -0.00411 82 8PZ -0.00351 0.00035 0.00014 -0.00183 -0.00250 83 9PX 0.03653 0.03566 -0.00117 -0.02430 -0.02805 84 9PY -0.02904 0.02603 -0.00491 0.00826 0.03441 85 9PZ 0.00495 -0.00303 -0.00851 0.01038 0.01498 86 10PX -0.10396 0.03420 0.18141 -0.10366 -0.19366 87 10PY 0.01497 0.02605 -0.14075 0.07130 0.07763 88 10PZ 0.01947 0.00856 -0.00303 0.00736 0.02551 89 11XX -0.00151 0.00482 0.01734 0.00082 -0.00210 90 11YY 0.00470 0.00321 0.01672 -0.00714 0.00768 91 11ZZ 0.00651 0.00239 0.01137 -0.00108 0.00145 92 11XY 0.00575 -0.00016 -0.00145 0.00143 -0.00168 93 11XZ 0.00546 -0.00076 0.00376 0.00063 -0.00293 94 11YZ -0.00164 -0.00236 -0.00187 0.00243 -0.00136 95 12XX -0.03378 -0.09026 0.02490 -0.02390 -0.00090 96 12YY -0.09794 -0.01126 0.04609 -0.00648 -0.09881 97 12ZZ -0.09125 -0.03483 0.10774 -0.05619 -0.08838 98 12XY -0.02099 -0.01126 0.05384 -0.03488 -0.04057 99 12XZ -0.03821 0.01028 -0.01339 -0.01380 -0.00061 100 12YZ 0.00695 0.02407 0.00360 -0.00979 0.02087 101 11 H 1S 0.16427 0.01994 0.11695 -0.02626 -0.02749 102 2S -0.06836 -0.02244 -0.23669 0.18846 0.32190 103 12 H 1S -0.11839 0.00015 0.08998 -0.07183 0.02889 104 2S 0.09280 0.10275 -0.23771 0.29203 -0.26957 105 13 H 1S -0.02192 0.01897 0.08558 -0.07091 0.02456 106 2S 0.02750 -0.01143 -0.20183 0.36772 -0.33208 107 14 H 1S -0.02486 -0.01170 0.08310 -0.07471 0.03000 108 2S 0.01100 -0.07114 -0.20112 0.37952 -0.30965 106 107 108 V V V Eigenvalues -- 4.50181 8.64967 73.33992 1 1 C 1S 0.13823 -0.00220 -0.00144 2 2S -0.79339 0.02752 0.02121 3 2PX -0.00648 0.00281 0.00342 4 2PY -0.06237 0.00162 0.00337 5 2PZ 0.02645 -0.00339 -0.00451 6 3S -1.33213 0.00012 -0.00682 7 3PX 0.02189 -0.03033 -0.03786 8 3PY 0.25603 0.08865 0.12748 9 3PZ -0.07847 0.01803 0.02127 10 4XX 0.51739 -0.01284 -0.01021 11 4YY 0.68033 -0.02642 -0.02655 12 4ZZ 0.51107 -0.01436 -0.01241 13 4XY 0.06100 0.00354 0.00394 14 4XZ 0.00845 -0.00044 -0.00061 15 4YZ -0.06845 0.00013 0.00015 16 2 C 1S -0.32985 -0.00362 -0.00771 17 2S 1.68174 -0.06058 -0.04508 18 2PX 0.04417 0.03409 0.04975 19 2PY -0.03118 -0.02103 -0.03096 20 2PZ 0.07185 -0.00774 -0.01053 21 3S 2.85751 0.08513 0.14002 22 3PX -0.10692 -0.03118 -0.05330 23 3PY 0.01393 0.02506 0.04259 24 3PZ -0.17409 -0.03565 -0.04102 25 4XX -1.32466 0.04132 0.02668 26 4YY -1.32641 0.02729 0.01558 27 4ZZ -1.24272 0.00728 -0.00181 28 4XY -0.13350 -0.01595 -0.01042 29 4XZ -0.11680 -0.00745 -0.00569 30 4YZ -0.00199 0.00803 0.00672 31 3 C 1S 0.33997 -0.00162 -0.00102 32 2S -1.81278 0.02514 0.02032 33 2PX 0.06526 -0.00269 -0.00532 34 2PY -0.03787 -0.00576 -0.00709 35 2PZ 0.07626 -0.00462 -0.00621 36 3S -2.84179 -0.00002 -0.00490 37 3PX -0.21491 -0.09321 -0.12821 38 3PY 0.05460 0.00053 -0.00226 39 3PZ -0.18084 0.02227 0.02433 40 4XX 1.38564 -0.02615 -0.02766 41 4YY 1.38084 -0.00613 -0.00403 42 4ZZ 1.28463 -0.01250 -0.01067 43 4XY 0.12813 -0.00070 -0.00079 44 4XZ 0.10040 -0.00244 -0.00271 45 4YZ 0.00207 -0.00480 -0.00504 46 4 C 1S -0.14541 0.00035 0.00085 47 2S 0.84724 0.00845 0.01033 48 2PX -0.00708 0.00524 0.00674 49 2PY -0.05887 0.00739 0.00993 50 2PZ 0.03202 0.00593 0.00794 51 3S 1.34347 0.02134 0.03136 52 3PX 0.06802 -0.00185 -0.00322 53 3PY 0.21743 -0.07279 -0.10260 54 3PZ -0.09483 -0.03797 -0.05175 55 4XX -0.54414 -0.00465 -0.00555 56 4YY -0.70799 -0.00254 -0.00154 57 4ZZ -0.54774 0.00208 0.00279 58 4XY -0.06327 -0.00186 -0.00301 59 4XZ -0.00379 0.00113 0.00117 60 4YZ 0.08220 0.00261 0.00355 61 5 H 1S 0.00939 -0.00568 -0.00763 62 2S -0.19941 -0.02586 -0.03645 63 6 H 1S -0.00898 0.01317 0.01663 64 2S -0.13978 -0.10939 -0.15745 65 7 H 1S -0.01017 0.00431 0.00619 66 2S -0.11319 0.02112 0.02869 67 8 H 1S -0.00539 -0.00934 -0.01278 68 2S 0.35742 -0.03109 -0.04131 69 9 H 1S 0.00182 0.01888 0.02366 70 2S 0.36531 -0.02554 -0.04061 71 10 Br 1S 0.00155 0.11403 -0.93698 72 2S -0.01369 -1.83268 -3.30519 73 3S 0.02664 5.58620 10.12036 74 4S 0.01844 -1.99815 19.72116 75 5S 0.06601 2.32256 8.25135 76 6S -0.38821 3.23364 5.34803 77 7PX 0.00273 0.00400 0.00476 78 7PY -0.00208 -0.00209 -0.00242 79 7PZ -0.00020 -0.00039 -0.00044 80 8PX -0.01013 -0.01332 -0.01660 81 8PY 0.00760 0.00694 0.00841 82 8PZ 0.00083 0.00128 0.00152 83 9PX 0.06949 0.05674 0.07542 84 9PY -0.04721 -0.02849 -0.03730 85 9PZ -0.00580 -0.00487 -0.00655 86 10PX 0.14229 -0.09447 -0.13600 87 10PY -0.11592 0.04666 0.06793 88 10PZ -0.05125 0.01114 0.01682 89 11XX -0.01446 -1.99432 -15.11164 90 11YY -0.01036 -1.99423 -15.11113 91 11ZZ -0.00574 -1.99230 -15.10825 92 11XY 0.00101 -0.00087 -0.00042 93 11XZ -0.00178 -0.00015 0.00006 94 11YZ -0.00161 -0.00011 -0.00031 95 12XX 0.01085 -1.63990 -3.08116 96 12YY 0.02786 -1.64060 -3.08434 97 12ZZ 0.03952 -1.65220 -3.10209 98 12XY 0.06684 0.00476 0.00216 99 12XZ 0.03268 -0.00024 -0.00171 100 12YZ -0.00598 0.00152 0.00290 101 11 H 1S -0.00400 0.00090 -0.00271 102 2S -0.37770 -0.05449 -0.08950 103 12 H 1S -0.00926 0.01367 0.01754 104 2S 0.20121 -0.04987 -0.07387 105 13 H 1S 0.01057 0.01568 0.02018 106 2S 0.12133 -0.02888 -0.04441 107 14 H 1S 0.01454 -0.00771 -0.01106 108 2S 0.10430 -0.04058 -0.05533 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05099 2 2S -0.05360 0.30121 3 2PX -0.00161 0.00311 0.41007 4 2PY -0.00374 0.00367 -0.00484 0.37736 5 2PZ 0.00136 -0.00111 0.00281 0.00923 0.40840 6 3S -0.18344 0.28818 0.00054 -0.01131 -0.00750 7 3PX 0.00042 0.00104 0.19251 -0.00506 0.00333 8 3PY -0.00113 0.00505 -0.00160 0.16875 0.01004 9 3PZ 0.00010 0.00006 0.00205 0.00460 0.19404 10 4XX -0.01883 0.00044 0.00156 0.01364 0.01272 11 4YY -0.01639 -0.00463 -0.00774 -0.01077 0.00766 12 4ZZ -0.01877 0.00029 0.00731 0.00283 -0.02189 13 4XY 0.00037 -0.00073 0.01632 -0.00969 0.00117 14 4XZ -0.00018 0.00044 0.01462 0.00090 0.00789 15 4YZ -0.00077 0.00164 0.00114 0.00873 0.00449 16 2 C 1S 0.01140 -0.02198 0.01194 0.06678 -0.01535 17 2S -0.02125 0.03741 -0.02416 -0.14472 0.03449 18 2PX -0.01583 0.03147 0.00745 -0.09024 0.01716 19 2PY -0.06092 0.12130 -0.07254 -0.27333 0.08163 20 2PZ 0.02031 -0.04050 0.01626 0.09270 -0.01328 21 3S 0.00381 0.00501 -0.02204 -0.12100 0.02093 22 3PX -0.00184 0.00592 0.00767 -0.03545 0.00849 23 3PY -0.01122 0.03195 -0.02517 -0.10621 0.04531 24 3PZ 0.00548 -0.01210 0.00367 0.03274 -0.00716 25 4XX 0.00201 -0.00463 0.00514 0.00760 0.00011 26 4YY -0.00627 0.01089 -0.00557 -0.00276 0.00653 27 4ZZ 0.00224 -0.00489 0.00192 0.00601 -0.00828 28 4XY -0.00228 0.00437 0.01034 -0.00598 0.00188 29 4XZ 0.00069 -0.00133 -0.00022 0.00259 0.00266 30 4YZ 0.00247 -0.00447 0.00172 0.00629 0.00904 31 3 C 1S -0.00348 0.00615 -0.00961 -0.00919 -0.00405 32 2S 0.00611 -0.01250 0.01894 0.02079 0.00579 33 2PX 0.00671 -0.01486 0.00796 0.03910 0.00979 34 2PY 0.01107 -0.02518 0.02673 0.02394 -0.00163 35 2PZ -0.00005 -0.00106 0.01352 0.00695 -0.01135 36 3S 0.01208 -0.02221 0.05963 0.03065 0.04149 37 3PX 0.00271 -0.00453 0.00303 0.02189 0.01773 38 3PY 0.00694 -0.01061 0.01342 0.00836 -0.01181 39 3PZ -0.00045 -0.00143 0.01676 0.00536 -0.00539 40 4XX 0.00004 -0.00036 0.00105 -0.00058 -0.00034 41 4YY -0.00151 0.00276 -0.00379 -0.00595 -0.00010 42 4ZZ 0.00049 -0.00120 0.00061 0.00346 -0.00042 43 4XY -0.00114 0.00229 -0.00307 -0.00614 0.00066 44 4XZ 0.00040 -0.00081 0.00045 0.00201 -0.00024 45 4YZ 0.00025 -0.00051 0.00021 -0.00020 0.00099 46 4 C 1S 0.00202 -0.00486 0.00483 0.00843 -0.00065 47 2S -0.00497 0.00942 -0.00961 -0.01969 0.00263 48 2PX -0.00357 0.00740 -0.00606 -0.01771 0.00101 49 2PY -0.01020 0.02254 -0.01852 -0.03387 0.00251 50 2PZ 0.00134 -0.00352 0.00334 0.00320 0.00572 51 3S -0.00610 0.01746 -0.03304 -0.03582 -0.00768 52 3PX -0.00123 0.00390 -0.00459 -0.00289 -0.00483 53 3PY -0.00690 0.01705 -0.01527 -0.02847 -0.00354 54 3PZ 0.00090 -0.00226 0.00643 0.00648 0.00409 55 4XX 0.00026 -0.00078 0.00066 0.00167 -0.00020 56 4YY 0.00004 -0.00005 0.00052 -0.00024 -0.00038 57 4ZZ -0.00008 -0.00009 -0.00042 -0.00047 0.00052 58 4XY 0.00022 -0.00028 0.00041 0.00203 -0.00006 59 4XZ 0.00018 -0.00041 0.00043 0.00096 -0.00060 60 4YZ 0.00026 -0.00064 0.00076 0.00125 -0.00051 61 5 H 1S 0.00234 -0.00515 0.00449 0.01387 -0.00295 62 2S 0.00397 -0.00794 0.01255 0.02737 -0.00458 63 6 H 1S 0.00036 -0.00150 0.00187 -0.00443 -0.00109 64 2S -0.00034 0.00001 0.00935 -0.01016 -0.00063 65 7 H 1S -0.00053 0.00043 -0.00267 -0.00371 0.00509 66 2S 0.00077 -0.00201 -0.00137 0.00136 0.00303 67 8 H 1S 0.00436 -0.00948 0.01640 0.00721 -0.00363 68 2S 0.00164 -0.00516 -0.00019 0.01353 -0.00078 69 9 H 1S 0.00416 -0.00776 0.00232 0.01478 0.00689 70 2S 0.00219 -0.00557 -0.00041 0.01531 -0.01045 71 10 Br 1S -0.00043 0.00172 0.00171 -0.00174 -0.00050 72 2S 0.00292 -0.00981 -0.01116 0.01144 0.00312 73 3S -0.00353 0.00953 0.01331 -0.01350 -0.00359 74 4S -0.00598 0.01585 0.02200 -0.02474 -0.00519 75 5S 0.00600 -0.01386 -0.02575 0.02426 0.00551 76 6S 0.00042 0.00381 -0.00371 0.01567 0.00220 77 7PX -0.00060 -0.00061 0.00073 -0.00503 -0.00117 78 7PY 0.00397 -0.00520 -0.00391 0.01058 -0.00132 79 7PZ -0.00070 0.00128 -0.00176 -0.00102 -0.00252 80 8PX 0.00104 -0.00144 -0.00321 0.01594 0.00415 81 8PY -0.01102 0.02251 0.01422 -0.03412 0.00331 82 8PZ 0.00216 -0.00418 0.00506 0.00338 0.00763 83 9PX -0.00169 0.00430 0.00698 -0.03080 -0.00838 84 9PY 0.02003 -0.04448 -0.02900 0.06520 -0.00559 85 9PZ -0.00393 0.00769 -0.00948 -0.00633 -0.01438 86 10PX 0.00071 -0.00249 0.01307 -0.02316 -0.01317 87 10PY 0.01909 -0.03997 -0.02980 0.07244 -0.00432 88 10PZ -0.00527 0.01030 -0.00973 -0.00991 -0.00884 89 11XX 0.00070 -0.00288 -0.00565 0.00231 0.00224 90 11YY 0.00309 -0.00659 -0.00766 0.01173 0.00050 91 11ZZ 0.00118 -0.00487 -0.00518 0.00418 0.00253 92 11XY -0.00037 0.00008 0.00010 -0.00372 -0.00004 93 11XZ 0.00046 -0.00137 0.00029 0.00197 -0.00080 94 11YZ -0.00027 0.00021 -0.00033 -0.00031 -0.00134 95 12XX 0.00278 -0.00699 -0.00868 0.01225 0.00344 96 12YY -0.00070 0.00070 -0.00163 -0.01087 0.00424 97 12ZZ 0.00118 -0.00403 -0.00758 0.00609 -0.00101 98 12XY -0.00033 0.00076 0.00227 0.00658 -0.00083 99 12XZ -0.00095 0.00196 0.00038 -0.00517 0.00219 100 12YZ 0.00036 -0.00113 -0.00014 0.00148 0.00336 101 11 H 1S 0.00963 -0.02148 0.00714 0.02537 -0.02727 102 2S 0.01069 -0.02200 0.01360 0.04491 -0.05305 103 12 H 1S -0.05424 0.10473 0.21891 0.08197 0.12849 104 2S -0.00784 0.02485 0.17814 0.07100 0.10466 105 13 H 1S -0.05400 0.10339 0.03823 0.01496 -0.26233 106 2S -0.00707 0.02355 0.03125 0.01491 -0.21518 107 14 H 1S -0.05256 0.10037 -0.20580 0.15383 0.06844 108 2S -0.00488 0.01880 -0.17073 0.13263 0.05593 6 7 8 9 10 6 3S 0.30630 7 3PX -0.00330 0.09278 8 3PY -0.00659 -0.00180 0.07875 9 3PZ -0.00067 0.00220 0.00498 0.09431 10 4XX 0.00089 0.00073 0.00617 0.00595 0.00109 11 4YY -0.00385 -0.00348 -0.00423 0.00349 -0.00003 12 4ZZ 0.00177 0.00323 0.00089 -0.01025 -0.00041 13 4XY -0.00041 0.00776 -0.00413 0.00057 -0.00018 14 4XZ 0.00041 0.00677 0.00050 0.00375 0.00035 15 4YZ 0.00162 0.00051 0.00385 0.00221 0.00052 16 2 C 1S 0.00788 0.00249 0.01279 -0.00366 0.00183 17 2S 0.00222 -0.00647 -0.04012 0.01084 -0.00442 18 2PX 0.03671 -0.00316 -0.04141 0.00917 -0.00495 19 2PY 0.13692 -0.03155 -0.13132 0.03942 -0.00676 20 2PZ -0.05851 0.00666 0.04292 -0.00780 0.00020 21 3S -0.03149 -0.00534 -0.02642 0.00582 -0.00457 22 3PX 0.00648 -0.00096 -0.01612 0.00282 -0.00195 23 3PY 0.03276 -0.00861 -0.05163 0.02145 -0.00213 24 3PZ -0.01795 0.00021 0.01377 -0.00579 0.00003 25 4XX -0.00524 0.00251 0.00285 -0.00074 0.00040 26 4YY 0.01419 -0.00306 -0.00178 0.00371 0.00012 27 4ZZ -0.00712 0.00084 0.00314 -0.00369 -0.00020 28 4XY 0.00472 0.00549 -0.00288 0.00111 -0.00002 29 4XZ -0.00100 -0.00066 0.00117 0.00096 0.00026 30 4YZ -0.00502 0.00108 0.00316 0.00472 0.00049 31 3 C 1S 0.01271 -0.00653 -0.00504 -0.00262 -0.00113 32 2S -0.02134 0.01184 0.01083 0.00361 0.00206 33 2PX -0.02770 0.00259 0.03238 0.00784 0.00255 34 2PY -0.06066 0.01128 0.01664 -0.01239 0.00301 35 2PZ 0.01400 0.02017 0.00084 -0.01287 0.00147 36 3S -0.03080 0.02896 0.01154 0.01681 0.00403 37 3PX -0.00710 0.00075 0.01419 0.01018 0.00182 38 3PY -0.02327 0.00373 0.00425 -0.01231 0.00097 39 3PZ 0.00181 0.01541 0.00066 -0.00632 0.00086 40 4XX -0.00123 0.00071 0.00038 -0.00058 0.00003 41 4YY 0.00427 -0.00148 -0.00344 -0.00036 -0.00020 42 4ZZ -0.00267 -0.00046 0.00188 0.00032 -0.00000 43 4XY 0.00275 -0.00133 -0.00207 0.00065 -0.00021 44 4XZ -0.00167 0.00042 0.00158 -0.00040 0.00009 45 4YZ -0.00180 0.00029 0.00036 0.00008 0.00009 46 4 C 1S -0.00666 0.00115 0.00479 -0.00047 0.00032 47 2S 0.01978 -0.00377 -0.01318 0.00184 -0.00094 48 2PX 0.02204 -0.00095 -0.01994 -0.00009 -0.00054 49 2PY 0.05433 -0.00296 -0.02116 0.01018 -0.00204 50 2PZ 0.00037 -0.00135 -0.00302 0.00518 0.00034 51 3S 0.02986 -0.01514 -0.02217 -0.00485 -0.00179 52 3PX 0.01059 -0.00196 -0.00740 -0.00333 -0.00026 53 3PY 0.03767 -0.00548 -0.01604 0.00370 -0.00168 54 3PZ 0.00089 0.00097 0.00087 0.00350 0.00038 55 4XX -0.00172 0.00019 0.00137 -0.00033 0.00008 56 4YY 0.00013 0.00065 -0.00048 -0.00040 0.00003 57 4ZZ -0.00039 -0.00059 -0.00015 0.00058 -0.00004 58 4XY -0.00012 0.00031 0.00157 0.00039 0.00006 59 4XZ -0.00103 0.00026 0.00091 -0.00051 0.00003 60 4YZ -0.00116 0.00049 0.00075 -0.00062 0.00008 61 5 H 1S -0.01646 0.00143 0.01443 -0.00338 0.00050 62 2S -0.01858 0.00481 0.02081 -0.00385 0.00105 63 6 H 1S -0.00384 -0.00001 -0.00654 -0.00489 0.00013 64 2S 0.00075 0.00340 -0.00820 -0.00295 -0.00004 65 7 H 1S 0.00380 -0.00383 -0.00433 0.00493 -0.00019 66 2S -0.00271 -0.00373 -0.00027 0.00442 -0.00017 67 8 H 1S -0.01914 0.01016 -0.00142 -0.00865 0.00114 68 2S -0.01102 0.00174 0.00234 -0.00528 0.00086 69 9 H 1S -0.02307 -0.00672 0.00995 0.00898 0.00012 70 2S -0.02024 -0.00576 0.00948 0.00086 -0.00073 71 10 Br 1S 0.00012 -0.00090 0.00459 0.00074 -0.00037 72 2S -0.00235 0.00272 -0.02082 -0.00308 0.00195 73 3S 0.00474 0.00109 0.01215 0.00118 -0.00159 74 4S 0.00883 0.00285 0.01699 0.00172 -0.00264 75 5S -0.01612 -0.01400 0.01053 0.00335 0.00120 76 6S 0.00759 -0.00096 -0.00083 0.00267 0.00158 77 7PX 0.00591 0.00477 -0.01010 -0.00476 -0.00048 78 7PY -0.03431 -0.00446 0.01634 -0.00231 0.00117 79 7PZ 0.00806 -0.00514 -0.00166 -0.00472 -0.00016 80 8PX 0.00497 -0.00762 0.01885 0.01026 -0.00034 81 8PY 0.07293 0.00210 -0.02359 0.01105 -0.00125 82 8PZ -0.02731 0.01965 0.00512 0.01592 0.00006 83 9PX -0.01697 0.01135 -0.02989 -0.01711 0.00104 84 9PY -0.12141 -0.00058 0.03359 -0.02133 0.00171 85 9PZ 0.05038 -0.03696 -0.00943 -0.02937 0.00000 86 10PX -0.02519 0.01231 -0.02079 -0.01851 0.00054 87 10PY -0.10710 -0.00165 0.03440 -0.01819 0.00237 88 10PZ 0.05080 -0.03346 -0.01139 -0.02427 0.00021 89 11XX -0.00011 0.00186 -0.01093 -0.00235 0.00061 90 11YY -0.00563 -0.00361 -0.00285 0.00006 0.00145 91 11ZZ 0.00053 0.00275 -0.01049 -0.00068 0.00053 92 11XY -0.00231 0.00125 -0.00104 -0.00057 -0.00036 93 11XZ 0.00185 -0.00101 -0.00036 -0.00117 -0.00005 94 11YZ 0.00250 0.00140 -0.00091 0.00105 -0.00017 95 12XX -0.00756 -0.00341 0.00474 0.00120 0.00054 96 12YY 0.00057 0.00033 -0.00748 0.00101 -0.00013 97 12ZZ -0.00308 -0.00296 -0.00024 -0.00109 0.00025 98 12XY 0.00346 0.00101 0.00130 -0.00004 0.00034 99 12XZ 0.00269 0.00078 -0.00283 0.00159 0.00002 100 12YZ -0.00193 -0.00042 0.00097 0.00115 0.00006 101 11 H 1S -0.04855 0.00474 0.02157 -0.01470 -0.00167 102 2S -0.03949 0.00716 0.02310 -0.02346 -0.00138 103 12 H 1S 0.09625 0.10261 0.03998 0.06135 0.00834 104 2S 0.01643 0.08309 0.03370 0.04800 0.00698 105 13 H 1S 0.10369 0.01641 0.00409 -0.12404 -0.00700 106 2S 0.02037 0.01451 0.00458 -0.10070 -0.00620 107 14 H 1S 0.09129 -0.09735 0.07066 0.03216 0.00706 108 2S 0.00627 -0.07924 0.06025 0.02500 0.00567 11 12 13 14 15 11 4YY 0.00101 12 4ZZ -0.00059 0.00166 13 4XY -0.00002 0.00015 0.00120 14 4XZ -0.00014 -0.00020 0.00058 0.00070 15 4YZ -0.00017 -0.00030 -0.00015 0.00022 0.00049 16 2 C 1S -0.00559 0.00143 -0.00264 0.00066 0.00273 17 2S 0.01016 -0.00377 0.00550 -0.00120 -0.00502 18 2PX 0.00353 -0.00128 -0.00653 0.00068 -0.00273 19 2PY 0.00569 -0.00587 0.00412 -0.00197 -0.00604 20 2PZ -0.00569 0.00882 -0.00275 -0.00245 -0.00765 21 3S 0.00987 -0.00307 0.00437 -0.00143 -0.00477 22 3PX 0.00181 -0.00085 -0.00292 0.00070 -0.00090 23 3PY 0.00229 -0.00298 0.00204 -0.00055 -0.00233 24 3PZ -0.00239 0.00363 -0.00092 -0.00108 -0.00332 25 4XX -0.00013 -0.00019 -0.00018 0.00031 0.00049 26 4YY 0.00009 -0.00050 -0.00032 0.00001 0.00024 27 4ZZ -0.00045 0.00096 -0.00002 -0.00025 -0.00050 28 4XY -0.00017 0.00010 0.00087 0.00035 -0.00005 29 4XZ 0.00001 -0.00020 0.00021 0.00012 0.00020 30 4YZ 0.00010 -0.00051 -0.00005 0.00027 0.00037 31 3 C 1S -0.00029 0.00031 -0.00123 -0.00061 -0.00082 32 2S 0.00015 -0.00071 0.00234 0.00137 0.00168 33 2PX 0.00258 -0.00231 0.00514 0.00129 0.00406 34 2PY 0.00025 -0.00135 0.00477 0.00183 0.00196 35 2PZ 0.00056 -0.00147 0.00279 -0.00024 0.00119 36 3S -0.00058 -0.00230 0.00373 0.00383 0.00296 37 3PX 0.00081 -0.00174 0.00213 0.00091 0.00235 38 3PY -0.00032 -0.00001 0.00204 0.00077 0.00069 39 3PZ -0.00015 -0.00051 0.00146 0.00023 0.00071 40 4XX 0.00022 -0.00017 0.00009 0.00007 0.00012 41 4YY 0.00007 -0.00009 -0.00012 -0.00019 -0.00018 42 4ZZ -0.00018 0.00032 -0.00006 -0.00001 -0.00014 43 4XY 0.00033 -0.00018 0.00022 -0.00011 -0.00004 44 4XZ 0.00008 0.00001 0.00019 -0.00002 -0.00000 45 4YZ 0.00006 -0.00008 0.00022 0.00001 -0.00002 46 4 C 1S -0.00004 0.00002 0.00050 0.00024 0.00021 47 2S 0.00020 -0.00036 -0.00087 -0.00054 -0.00054 48 2PX -0.00039 0.00021 -0.00111 -0.00050 -0.00087 49 2PY 0.00035 0.00024 -0.00258 -0.00115 -0.00127 50 2PZ 0.00020 -0.00030 0.00021 0.00066 0.00060 51 3S 0.00071 -0.00065 -0.00169 -0.00149 -0.00074 52 3PX -0.00053 0.00053 -0.00081 -0.00041 -0.00056 53 3PY 0.00030 0.00033 -0.00124 -0.00089 -0.00098 54 3PZ -0.00005 -0.00014 0.00011 0.00060 0.00054 55 4XX 0.00002 -0.00003 0.00012 0.00004 0.00008 56 4YY -0.00004 0.00001 -0.00000 -0.00000 -0.00003 57 4ZZ 0.00003 0.00002 -0.00002 0.00002 -0.00002 58 4XY 0.00003 -0.00001 0.00009 0.00002 0.00011 59 4XZ -0.00001 0.00002 0.00006 -0.00000 0.00001 60 4YZ -0.00001 -0.00002 0.00012 0.00002 0.00006 61 5 H 1S 0.00014 -0.00021 0.00103 0.00018 0.00062 62 2S -0.00022 0.00011 0.00143 0.00052 0.00098 63 6 H 1S -0.00035 -0.00005 0.00023 -0.00001 -0.00028 64 2S -0.00041 0.00021 0.00081 0.00027 -0.00045 65 7 H 1S 0.00024 -0.00021 -0.00021 0.00023 0.00016 66 2S 0.00003 0.00033 -0.00014 0.00018 -0.00012 67 8 H 1S -0.00107 0.00001 -0.00001 0.00070 -0.00013 68 2S -0.00073 -0.00028 -0.00179 0.00007 -0.00002 69 9 H 1S -0.00057 0.00118 -0.00041 0.00068 -0.00009 70 2S -0.00125 0.00268 -0.00091 -0.00026 -0.00114 71 10 Br 1S -0.00088 -0.00021 0.00038 0.00004 -0.00008 72 2S 0.00415 0.00081 -0.00215 -0.00029 0.00049 73 3S -0.00267 -0.00012 0.00207 0.00040 -0.00057 74 4S -0.00388 -0.00013 0.00347 0.00069 -0.00100 75 5S 0.00044 -0.00160 -0.00310 -0.00072 0.00114 76 6S -0.00327 0.00081 0.00111 -0.00056 0.00009 77 7PX -0.00086 -0.00010 0.00072 -0.00012 -0.00006 78 7PY 0.00040 -0.00002 -0.00156 -0.00042 0.00039 79 7PZ 0.00030 -0.00003 -0.00003 0.00024 0.00003 80 8PX 0.00234 -0.00091 -0.00306 0.00051 0.00096 81 8PY -0.00198 0.00180 0.00547 0.00056 -0.00129 82 8PZ -0.00066 0.00042 0.00005 -0.00084 0.00005 83 9PX -0.00414 0.00203 0.00592 -0.00099 -0.00206 84 9PY 0.00391 -0.00376 -0.01032 -0.00084 0.00246 85 9PZ 0.00110 -0.00086 -0.00008 0.00154 -0.00010 86 10PX -0.00241 0.00160 0.00438 -0.00053 -0.00155 87 10PY 0.00217 -0.00293 -0.00865 -0.00099 0.00241 88 10PZ 0.00094 -0.00122 0.00041 0.00150 0.00027 89 11XX 0.00157 0.00030 -0.00084 -0.00010 0.00016 90 11YY 0.00180 0.00060 -0.00123 -0.00037 0.00036 91 11ZZ 0.00166 -0.00026 -0.00104 -0.00004 0.00027 92 11XY -0.00002 -0.00043 -0.00012 -0.00006 -0.00009 93 11XZ 0.00003 0.00003 -0.00004 -0.00010 -0.00004 94 11YZ -0.00011 0.00003 -0.00001 0.00006 -0.00012 95 12XX 0.00132 -0.00066 -0.00122 -0.00007 0.00065 96 12YY 0.00121 -0.00052 -0.00055 0.00007 0.00000 97 12ZZ 0.00047 0.00013 -0.00074 -0.00028 0.00001 98 12XY -0.00091 0.00046 0.00050 0.00001 0.00003 99 12XZ 0.00002 -0.00028 0.00036 0.00009 0.00024 100 12YZ 0.00013 -0.00009 -0.00024 0.00003 -0.00015 101 11 H 1S -0.00109 0.00613 0.00043 -0.00232 -0.00634 102 2S -0.00357 0.00729 -0.00044 -0.00204 -0.00441 103 12 H 1S -0.00528 -0.00209 0.00725 0.01065 0.00478 104 2S -0.00362 -0.00226 0.00657 0.00876 0.00401 105 13 H 1S -0.00779 0.01585 0.00005 -0.00368 -0.00233 106 2S -0.00605 0.01347 0.00013 -0.00340 -0.00297 107 14 H 1S -0.00011 -0.00596 -0.01266 -0.00547 0.00434 108 2S 0.00085 -0.00551 -0.01128 -0.00459 0.00355 16 17 18 19 20 16 2 C 1S 2.05348 17 2S -0.06284 0.33177 18 2PX 0.01316 -0.03018 0.32845 19 2PY -0.00688 0.02087 0.06989 0.37492 20 2PZ -0.00626 0.00477 0.02671 -0.02072 0.43257 21 3S -0.19755 0.31283 -0.01508 -0.02302 0.01522 22 3PX 0.00317 -0.01031 0.14794 0.01705 0.00169 23 3PY -0.00012 0.00429 0.01139 0.15037 -0.00217 24 3PZ 0.00099 0.00126 0.00631 0.00172 0.17694 25 4XX -0.01388 -0.00849 0.00197 -0.01044 -0.01124 26 4YY -0.01433 -0.00691 0.00766 0.00965 -0.01021 27 4ZZ -0.01762 0.00013 -0.00256 -0.00449 0.02525 28 4XY -0.00083 0.00271 -0.01103 0.00662 -0.00241 29 4XZ -0.00006 0.00039 -0.00827 -0.00238 -0.00510 30 4YZ 0.00057 -0.00146 -0.00232 -0.00708 -0.00457 31 3 C 1S 0.01117 -0.02083 0.04941 0.02584 0.03270 32 2S -0.02161 0.03587 -0.09930 -0.05259 -0.06597 33 2PX -0.05954 0.12671 -0.18342 -0.12062 -0.14034 34 2PY -0.02004 0.04156 -0.09707 -0.02427 -0.05289 35 2PZ -0.03193 0.06825 -0.12657 -0.06130 -0.06666 36 3S 0.00822 0.00169 -0.10042 -0.04817 -0.08260 37 3PX -0.01077 0.03440 -0.08229 -0.04295 -0.07042 38 3PY -0.00164 0.00768 -0.03768 -0.00701 -0.02298 39 3PZ -0.00797 0.02193 -0.05819 -0.02565 -0.03068 40 4XX -0.00336 0.00574 0.00013 -0.00437 -0.00663 41 4YY 0.00082 -0.00217 0.00355 0.00868 0.00038 42 4ZZ 0.00015 -0.00137 0.00147 -0.00036 0.01092 43 4XY -0.00387 0.00804 -0.00537 0.00272 -0.00641 44 4XZ -0.00408 0.00780 -0.00734 -0.00545 0.00100 45 4YZ -0.00216 0.00422 -0.00561 -0.00003 0.00026 46 4 C 1S -0.00293 0.00532 -0.00720 -0.00901 0.00126 47 2S 0.00517 -0.01085 0.01701 0.02177 -0.00182 48 2PX 0.01025 -0.02069 0.01744 0.02375 0.01402 49 2PY 0.00742 -0.01902 0.03941 0.02304 0.00322 50 2PZ 0.00455 -0.00829 0.00699 0.00116 -0.01036 51 3S 0.00861 -0.01392 0.02374 0.04179 -0.01864 52 3PX 0.00690 -0.01354 0.01008 0.00950 0.01718 53 3PY 0.00495 -0.01143 0.02934 0.02500 0.00152 54 3PZ 0.00446 -0.00777 0.00613 -0.00601 -0.00874 55 4XX -0.00130 0.00253 -0.00302 -0.00304 -0.00175 56 4YY -0.00011 -0.00028 -0.00138 -0.00009 -0.00008 57 4ZZ 0.00028 -0.00077 0.00247 0.00162 0.00126 58 4XY -0.00159 0.00317 -0.00513 -0.00485 -0.00313 59 4XZ -0.00057 0.00139 -0.00158 -0.00156 0.00020 60 4YZ -0.00081 0.00179 -0.00354 -0.00206 -0.00113 61 5 H 1S -0.00996 0.02053 -0.02682 -0.02156 -0.01261 62 2S -0.01102 0.02390 -0.04013 -0.03955 -0.01282 63 6 H 1S 0.00478 -0.00816 0.00339 0.01408 0.00849 64 2S 0.00447 -0.00976 0.00937 0.01965 0.01141 65 7 H 1S 0.00473 -0.00908 0.01465 0.00989 -0.00281 66 2S 0.00220 -0.00603 0.01431 0.00735 0.01445 67 8 H 1S 0.01178 -0.02938 0.01367 0.01251 0.01317 68 2S 0.01604 -0.03647 0.05047 0.00848 0.02032 69 9 H 1S 0.00694 -0.01921 0.02257 0.00515 0.02892 70 2S 0.00890 -0.02143 0.03183 0.01249 0.07278 71 10 Br 1S -0.00059 -0.00085 -0.00134 0.00111 0.00104 72 2S 0.00351 0.00132 0.01157 -0.00897 -0.00759 73 3S -0.00361 0.00405 -0.01723 0.01269 0.00998 74 4S -0.00747 0.01108 -0.03153 0.02323 0.01691 75 5S -0.00044 -0.01316 0.05501 -0.03890 -0.02866 76 6S 0.03811 -0.06160 -0.05798 0.04106 0.02406 77 7PX 0.00689 -0.00513 -0.03851 0.02554 0.01136 78 7PY -0.00479 0.00267 0.02526 -0.02053 -0.00710 79 7PZ -0.00124 0.00168 0.00938 -0.00622 -0.00747 80 8PX -0.01864 0.02861 0.12032 -0.08027 -0.03579 81 8PY 0.01253 -0.01933 -0.07944 0.06389 0.02289 82 8PZ 0.00326 -0.00761 -0.02793 0.01911 0.02295 83 9PX 0.02953 -0.05089 -0.21784 0.14397 0.06551 84 9PY -0.01949 0.03500 0.14273 -0.11662 -0.04193 85 9PZ -0.00479 0.01319 0.04941 -0.03397 -0.04432 86 10PX 0.00713 -0.01432 -0.15699 0.08668 0.04267 87 10PY -0.00414 0.00937 0.08581 -0.09415 -0.02593 88 10PZ 0.00003 0.00495 0.03036 -0.02044 -0.05696 89 11XX 0.00421 -0.00526 0.00717 0.00345 -0.00073 90 11YY 0.00161 -0.00067 0.00295 -0.01154 -0.00256 91 11ZZ -0.00045 0.00392 0.01066 -0.00753 -0.00990 92 11XY -0.00426 0.00798 0.00858 -0.00282 -0.00328 93 11XZ -0.00145 0.00276 0.00306 -0.00310 0.00651 94 11YZ 0.00099 -0.00215 -0.00302 0.00087 -0.00405 95 12XX -0.00739 0.01455 0.01540 -0.02989 -0.01771 96 12YY -0.00343 0.00585 0.02312 0.00400 -0.01232 97 12ZZ -0.00026 -0.00177 0.00570 -0.00476 0.00508 98 12XY 0.00663 -0.01515 -0.02118 0.00750 0.00921 99 12XZ 0.00232 -0.00457 -0.00782 0.00800 -0.01341 100 12YZ -0.00165 0.00325 0.00755 -0.00226 0.00834 101 11 H 1S -0.05744 0.11145 -0.01673 -0.03012 0.27368 102 2S -0.00542 0.01808 -0.01271 -0.02171 0.22252 103 12 H 1S 0.00726 -0.01766 -0.01584 -0.03138 -0.00600 104 2S 0.00857 -0.01843 -0.04025 -0.05478 -0.01115 105 13 H 1S 0.00609 -0.01822 -0.00352 -0.02614 0.02658 106 2S 0.00757 -0.01951 -0.00980 -0.04103 0.06635 107 14 H 1S 0.01078 -0.02810 -0.00832 -0.02128 0.00478 108 2S 0.01402 -0.03277 0.00447 -0.05278 0.00685 21 22 23 24 25 21 3S 0.32848 22 3PX -0.00576 0.07217 23 3PY -0.01495 -0.00095 0.06584 24 3PZ -0.00085 0.00058 0.00322 0.07612 25 4XX -0.00701 0.00225 -0.00361 -0.00418 0.00177 26 4YY -0.00667 0.00278 0.00243 -0.00409 0.00006 27 4ZZ 0.00236 -0.00155 -0.00115 0.00990 -0.00079 28 4XY 0.00054 -0.00512 0.00343 -0.00075 -0.00037 29 4XZ -0.00091 -0.00251 -0.00083 -0.00131 0.00016 30 4YZ -0.00051 -0.00086 -0.00209 -0.00256 0.00029 31 3 C 1S 0.00496 0.00828 0.00268 0.00711 -0.00391 32 2S 0.00656 -0.02610 -0.00998 -0.01835 0.00635 33 2PX 0.12912 -0.07418 -0.04745 -0.06420 -0.00569 34 2PY 0.02687 -0.03438 -0.00151 -0.01394 0.00721 35 2PZ 0.07402 -0.06723 -0.02395 -0.02631 0.00761 36 3S -0.03439 -0.02106 -0.00513 -0.02064 0.00907 37 3PX 0.03261 -0.03369 -0.01593 -0.03121 -0.00217 38 3PY -0.00346 -0.01005 -0.00025 -0.00299 0.00388 39 3PZ 0.02403 -0.03096 -0.00752 -0.01233 0.00405 40 4XX 0.00709 0.00001 -0.00213 -0.00302 0.00047 41 4YY -0.00278 0.00075 0.00342 0.00074 0.00007 42 4ZZ -0.00220 0.00138 0.00004 0.00420 -0.00078 43 4XY 0.00907 -0.00285 0.00066 -0.00336 -0.00072 44 4XZ 0.00846 -0.00340 -0.00210 0.00037 -0.00017 45 4YZ 0.00447 -0.00263 0.00049 0.00043 0.00002 46 4 C 1S 0.00886 -0.00279 -0.00622 0.00193 -0.00021 47 2S -0.01697 0.00513 0.00885 -0.00252 0.00006 48 2PX -0.06790 0.01385 0.01517 0.02296 0.00103 49 2PY -0.01816 0.01505 0.00297 -0.00387 -0.00027 50 2PZ -0.04370 0.01117 -0.00581 -0.00955 0.00023 51 3S -0.02218 0.00890 0.01559 -0.00732 0.00007 52 3PX -0.03595 0.00786 0.00609 0.01598 0.00048 53 3PY -0.00996 0.00947 0.00419 -0.00234 -0.00139 54 3PZ -0.02380 0.00714 -0.00608 -0.00622 0.00039 55 4XX 0.00441 -0.00166 -0.00110 -0.00080 -0.00006 56 4YY -0.00150 -0.00030 0.00055 0.00085 0.00040 57 4ZZ -0.00175 0.00148 0.00020 -0.00022 -0.00026 58 4XY 0.00527 -0.00236 -0.00224 -0.00222 -0.00015 59 4XZ 0.00386 -0.00119 -0.00063 -0.00023 0.00004 60 4YZ 0.00258 -0.00194 -0.00072 -0.00050 0.00011 61 5 H 1S 0.05601 -0.01819 -0.00862 -0.01283 -0.00053 62 2S 0.05660 -0.02252 -0.01651 -0.01165 -0.00043 63 6 H 1S -0.02872 0.00279 0.01139 0.01424 0.00107 64 2S -0.02587 0.00313 0.01123 0.01393 0.00078 65 7 H 1S -0.02865 0.01058 -0.00067 -0.00757 -0.00075 66 2S -0.02200 0.01061 -0.00085 0.00041 -0.00184 67 8 H 1S -0.04527 0.01152 0.01149 0.01516 0.00963 68 2S -0.04034 0.02211 0.00557 0.01343 0.00732 69 9 H 1S -0.03449 0.02385 0.00612 0.01289 -0.00394 70 2S -0.02871 0.01973 0.00761 0.02673 -0.00611 71 10 Br 1S 0.00871 -0.00159 0.00136 -0.00154 0.00083 72 2S -0.04761 0.00667 -0.00580 0.00672 -0.00292 73 3S 0.04312 -0.00278 0.00264 -0.00340 0.00008 74 4S 0.07457 -0.00281 0.00291 -0.00506 -0.00109 75 5S -0.02907 0.00487 -0.00375 -0.01046 0.00791 76 6S -0.09354 -0.04633 0.03533 0.01681 0.00204 77 7PX -0.03765 -0.01751 0.01857 0.01377 -0.00077 78 7PY 0.02938 0.01866 -0.00299 -0.00930 0.00310 79 7PZ 0.00176 0.00920 -0.00709 0.00284 0.00138 80 8PX 0.06734 0.05269 -0.05116 -0.02819 0.00153 81 8PY -0.03861 -0.05042 0.01470 0.01385 -0.00953 82 8PZ 0.00176 -0.03294 0.02418 -0.00918 -0.00402 83 9PX -0.09962 -0.09446 0.08930 0.04609 -0.00223 84 9PY 0.04775 0.08769 -0.02878 -0.01968 0.01685 85 9PZ -0.00737 0.06074 -0.04418 0.01521 0.00710 86 10PX -0.05049 -0.06408 0.05871 0.03231 -0.00064 87 10PY 0.01774 0.05761 -0.01823 -0.01185 0.01429 88 10PZ -0.01608 0.04790 -0.03487 0.00731 0.00654 89 11XX -0.03435 0.00196 0.00656 0.00573 -0.00017 90 11YY -0.01973 -0.00049 -0.00730 0.00281 -0.00087 91 11ZZ -0.01240 0.00544 -0.00545 -0.00126 -0.00119 92 11XY 0.02075 0.01013 -0.00340 -0.00520 -0.00117 93 11XZ 0.00665 0.00360 -0.00699 0.00713 -0.00049 94 11YZ -0.00296 -0.00671 -0.00025 -0.00655 0.00037 95 12XX 0.01319 0.00772 -0.01382 -0.00777 0.00089 96 12YY 0.00073 0.01048 0.00068 -0.00423 0.00057 97 12ZZ -0.00596 0.00248 -0.00253 0.00295 -0.00024 98 12XY -0.01715 -0.01006 0.00417 0.00476 -0.00070 99 12XZ -0.00550 -0.00393 0.00394 -0.00561 -0.00007 100 12YZ 0.00355 0.00378 -0.00120 0.00356 0.00008 101 11 H 1S 0.11624 -0.01245 -0.00838 0.11014 -0.01003 102 2S 0.02162 -0.01143 -0.00374 0.08799 -0.00798 103 12 H 1S -0.02855 -0.00570 -0.01135 -0.00351 0.00311 104 2S -0.02399 -0.01288 -0.01637 -0.00434 0.00428 105 13 H 1S -0.01972 -0.00538 -0.02338 0.01295 -0.00187 106 2S -0.01419 -0.00789 -0.02162 0.02658 -0.00235 107 14 H 1S -0.03176 -0.00583 -0.01330 0.00216 -0.00020 108 2S -0.02772 0.00322 -0.02013 0.00148 0.00260 26 27 28 29 30 26 4YY 0.00158 27 4ZZ -0.00089 0.00220 28 4XY -0.00007 -0.00004 0.00135 29 4XZ -0.00008 -0.00018 0.00022 0.00065 30 4YZ 0.00001 -0.00023 -0.00000 0.00013 0.00063 31 3 C 1S 0.00105 0.00078 -0.00328 -0.00400 -0.00207 32 2S -0.00255 -0.00244 0.00646 0.00723 0.00385 33 2PX -0.00391 -0.00068 0.00711 0.00701 0.00563 34 2PY -0.00900 -0.00060 -0.00539 0.00476 -0.00089 35 2PZ -0.00036 -0.01188 0.00501 -0.00228 -0.00086 36 3S -0.00288 -0.00422 0.00739 0.00879 0.00426 37 3PX -0.00078 -0.00113 0.00344 0.00336 0.00279 38 3PY -0.00380 -0.00048 -0.00243 0.00273 -0.00119 39 3PZ -0.00079 -0.00521 0.00278 -0.00132 -0.00024 40 4XX -0.00013 -0.00053 -0.00036 -0.00008 0.00002 41 4YY 0.00045 -0.00045 0.00003 -0.00031 -0.00031 42 4ZZ -0.00038 0.00130 -0.00002 0.00021 0.00005 43 4XY 0.00016 -0.00016 0.00060 0.00011 0.00005 44 4XZ -0.00035 0.00010 0.00017 0.00009 0.00004 45 4YZ -0.00033 0.00005 0.00001 0.00015 -0.00002 46 4 C 1S -0.00159 0.00078 -0.00117 0.00051 0.00015 47 2S 0.00285 -0.00175 0.00237 -0.00108 -0.00029 48 2PX 0.00362 -0.00173 0.00301 -0.00081 -0.00024 49 2PY 0.00670 -0.00417 0.00650 -0.00226 0.00059 50 2PZ -0.00041 0.00087 -0.00094 0.00009 -0.00071 51 3S 0.00375 -0.00316 0.00235 -0.00120 -0.00136 52 3PX 0.00145 -0.00025 0.00107 -0.00035 -0.00052 53 3PY 0.00440 -0.00215 0.00255 -0.00158 -0.00030 54 3PZ 0.00007 0.00020 -0.00067 0.00027 -0.00007 55 4XX -0.00019 0.00003 -0.00017 0.00009 0.00007 56 4YY 0.00003 -0.00025 0.00019 0.00004 0.00001 57 4ZZ -0.00007 0.00035 -0.00013 0.00002 -0.00004 58 4XY -0.00006 -0.00004 0.00033 0.00018 0.00021 59 4XZ -0.00017 -0.00001 -0.00012 -0.00000 -0.00002 60 4YZ -0.00019 -0.00011 -0.00009 -0.00003 -0.00004 61 5 H 1S -0.00231 0.00051 -0.00132 0.00075 0.00041 62 2S -0.00280 0.00075 -0.00136 0.00129 0.00072 63 6 H 1S 0.00017 -0.00010 -0.00105 -0.00015 -0.00068 64 2S 0.00047 -0.00015 -0.00197 -0.00047 -0.00085 65 7 H 1S 0.00029 0.00110 -0.00026 -0.00012 -0.00047 66 2S -0.00063 0.00299 -0.00075 0.00019 -0.00032 67 8 H 1S -0.00234 -0.00258 -0.00392 0.00040 -0.00155 68 2S -0.00049 -0.00231 -0.00626 -0.00202 -0.00145 69 9 H 1S -0.00190 0.00839 -0.00001 0.00450 0.00224 70 2S -0.00251 0.01040 -0.00083 0.00140 0.00076 71 10 Br 1S 0.00065 0.00033 -0.00002 -0.00013 0.00016 72 2S -0.00278 -0.00212 -0.00112 0.00028 -0.00046 73 3S 0.00128 0.00246 0.00292 0.00045 -0.00024 74 4S 0.00158 0.00429 0.00578 0.00107 -0.00069 75 5S 0.00256 -0.00462 -0.00956 -0.00268 0.00230 76 6S 0.00099 0.00025 -0.00033 -0.00027 0.00037 77 7PX -0.00086 0.00301 0.00435 0.00156 -0.00164 78 7PY -0.00208 -0.00225 -0.00212 -0.00147 0.00060 79 7PZ 0.00046 -0.00197 -0.00144 0.00186 -0.00117 80 8PX 0.00472 -0.00415 -0.00969 -0.00343 0.00284 81 8PY 0.00562 0.00232 0.00416 0.00287 -0.00141 82 8PZ -0.00218 0.00489 0.00307 -0.00633 0.00391 83 9PX -0.00891 0.00619 0.01612 0.00567 -0.00433 84 9PY -0.01000 -0.00293 -0.00674 -0.00453 0.00243 85 9PZ 0.00417 -0.00859 -0.00498 0.01155 -0.00704 86 10PX -0.00824 0.00469 0.01207 0.00455 -0.00320 87 10PY -0.00929 -0.00170 -0.00431 -0.00330 0.00213 88 10PZ 0.00428 -0.00876 -0.00364 0.01088 -0.00622 89 11XX -0.00047 -0.00077 -0.00121 -0.00035 -0.00029 90 11YY -0.00122 -0.00086 -0.00108 0.00018 0.00010 91 11ZZ -0.00129 -0.00173 -0.00062 0.00006 0.00001 92 11XY -0.00082 -0.00060 0.00049 0.00009 -0.00021 93 11XZ -0.00051 0.00040 -0.00003 0.00007 -0.00019 94 11YZ 0.00024 -0.00021 0.00002 0.00006 0.00020 95 12XX -0.00008 -0.00146 -0.00199 -0.00021 0.00082 96 12YY 0.00015 -0.00143 -0.00098 -0.00055 -0.00010 97 12ZZ -0.00039 0.00005 -0.00084 -0.00006 -0.00011 98 12XY -0.00003 0.00075 0.00119 0.00054 -0.00018 99 12XZ 0.00032 -0.00057 0.00073 0.00018 0.00021 100 12YZ -0.00015 0.00027 -0.00044 -0.00010 -0.00007 101 11 H 1S -0.01016 0.01806 -0.00025 -0.00265 -0.00310 102 2S -0.00776 0.01627 -0.00011 -0.00243 -0.00237 103 12 H 1S 0.00215 -0.00268 0.00683 0.00150 0.00364 104 2S -0.00123 -0.00175 0.00511 0.00270 0.00386 105 13 H 1S -0.00152 0.00572 0.00112 -0.00238 -0.00720 106 2S -0.00455 0.00851 0.00024 -0.00233 -0.00506 107 14 H 1S 0.00673 -0.00230 -0.00648 0.00066 0.00172 108 2S 0.00274 -0.00144 -0.00724 0.00009 0.00264 31 32 33 34 35 31 3 C 1S 2.05102 32 2S -0.05433 0.30695 33 2PX 0.00267 -0.00260 0.38540 34 2PY -0.00102 -0.00491 -0.01054 0.39483 35 2PZ 0.00366 -0.00176 -0.01433 0.00060 0.40264 36 3S -0.18497 0.28372 0.00558 0.01840 -0.01339 37 3PX 0.00034 -0.00261 0.16502 -0.00711 -0.01137 38 3PY -0.00217 0.00221 -0.01237 0.17172 -0.00526 39 3PZ 0.00057 -0.00300 -0.00801 0.00356 0.17970 40 4XX -0.01621 -0.00397 -0.00014 0.01036 0.00929 41 4YY -0.01606 -0.00429 -0.00999 -0.00504 0.00949 42 4ZZ -0.01767 -0.00106 0.00706 -0.00138 -0.02330 43 4XY 0.00147 -0.00283 0.01656 -0.01205 0.00145 44 4XZ 0.00098 -0.00210 0.00926 0.00149 0.00744 45 4YZ -0.00032 0.00068 0.00100 0.00921 0.00259 46 4 C 1S 0.01107 -0.02036 0.01421 0.05994 -0.02155 47 2S -0.02046 0.03386 -0.02851 -0.12027 0.04363 48 2PX -0.02011 0.04037 -0.00982 -0.08107 0.03019 49 2PY -0.05942 0.12529 -0.07589 -0.26361 0.09102 50 2PZ 0.01864 -0.04013 0.02553 0.08739 -0.02172 51 3S 0.00245 0.01116 -0.01974 -0.13126 0.05107 52 3PX -0.00548 0.01364 -0.00883 -0.03623 0.01137 53 3PY -0.01367 0.03922 -0.04040 -0.12925 0.04052 54 3PZ 0.00481 -0.01364 0.01130 0.04104 -0.01515 55 4XX 0.00163 -0.00380 0.00515 0.00526 -0.00034 56 4YY -0.00524 0.00902 -0.00640 -0.00153 0.00617 57 4ZZ 0.00134 -0.00349 0.00239 0.00379 -0.00901 58 4XY -0.00237 0.00480 0.00750 -0.00714 0.00203 59 4XZ 0.00088 -0.00166 -0.00104 0.00255 0.00279 60 4YZ 0.00286 -0.00518 0.00229 0.00612 0.00618 61 5 H 1S 0.00890 -0.02050 0.01875 0.02362 0.00192 62 2S 0.01061 -0.02229 0.03691 0.04653 0.00321 63 6 H 1S 0.00668 -0.01884 -0.00746 0.03447 0.00080 64 2S 0.00950 -0.02259 -0.03282 0.06613 -0.00052 65 7 H 1S 0.00720 -0.01941 0.01221 0.01919 -0.02780 66 2S 0.00881 -0.02045 0.01877 0.03435 -0.06208 67 8 H 1S -0.05209 0.09876 -0.20064 0.16880 0.05326 68 2S -0.00380 0.01552 -0.17855 0.14068 0.04728 69 9 H 1S -0.05356 0.10214 0.04662 -0.00193 -0.26370 70 2S -0.00588 0.01979 0.03742 -0.00603 -0.22542 71 10 Br 1S -0.00036 0.00156 0.00199 -0.00096 -0.00052 72 2S 0.00243 -0.00880 -0.01330 0.00592 0.00321 73 3S -0.00297 0.00841 0.01603 -0.00661 -0.00370 74 4S -0.00507 0.01390 0.02848 -0.01047 -0.00488 75 5S 0.00512 -0.01203 -0.02946 0.00899 0.00595 76 6S 0.00015 0.00478 -0.01583 0.00811 0.00052 77 7PX -0.00347 0.00409 0.01216 -0.00040 0.00237 78 7PY 0.00010 0.00145 -0.00236 0.00053 0.00091 79 7PZ -0.00133 0.00251 0.00232 0.00165 -0.00132 80 8PX 0.00928 -0.01874 -0.04005 0.00367 -0.00625 81 8PY 0.00046 -0.00123 0.00793 -0.00214 -0.00334 82 8PZ 0.00401 -0.00846 -0.00826 -0.00474 0.00382 83 9PX -0.01662 0.03728 0.07712 -0.00876 0.01066 84 9PY -0.00106 0.00078 -0.01597 0.00452 0.00671 85 9PZ -0.00736 0.01588 0.01587 0.00839 -0.00700 86 10PX -0.01509 0.03124 0.08193 -0.01223 0.00786 87 10PY -0.00312 0.00656 -0.00940 0.00935 0.01317 88 10PZ -0.00861 0.01813 0.02088 0.01168 -0.00066 89 11XX 0.00253 -0.00552 -0.01304 0.00307 -0.00039 90 11YY 0.00065 -0.00308 -0.00339 0.00347 0.00249 91 11ZZ 0.00100 -0.00417 -0.00521 0.00297 0.00345 92 11XY 0.00030 -0.00111 0.00046 -0.00053 -0.00072 93 11XZ 0.00078 -0.00088 -0.00233 -0.00057 -0.00006 94 11YZ -0.00033 0.00151 0.00211 0.00074 0.00127 95 12XX -0.00016 -0.00071 0.00752 0.00298 0.00819 96 12YY 0.00180 -0.00521 -0.01358 0.00181 0.00318 97 12ZZ 0.00095 -0.00356 -0.00740 0.00264 -0.00236 98 12XY -0.00111 0.00252 0.00198 -0.00051 -0.00034 99 12XZ -0.00107 0.00278 0.00665 -0.00037 -0.00013 100 12YZ 0.00076 -0.00133 -0.00498 -0.00117 -0.00263 101 11 H 1S 0.00922 -0.02151 -0.01899 -0.00859 -0.03275 102 2S 0.01080 -0.02334 -0.02892 -0.01268 -0.07215 103 12 H 1S -0.00902 0.01749 0.02445 0.02170 0.01145 104 2S -0.01140 0.02313 0.04126 0.04417 0.01211 105 13 H 1S 0.00495 -0.00825 -0.01663 -0.00911 0.00146 106 2S 0.00326 -0.00680 -0.01609 -0.00612 -0.01827 107 14 H 1S 0.00368 -0.00645 0.00074 -0.01611 -0.00696 108 2S 0.00066 -0.00255 -0.00897 -0.00230 -0.00241 36 37 38 39 40 36 3S 0.29914 37 3PX 0.00559 0.07346 38 3PY 0.01679 -0.00572 0.07955 39 3PZ -0.00402 -0.00513 -0.00120 0.08267 40 4XX -0.00309 -0.00059 0.00388 0.00402 0.00098 41 4YY -0.00366 -0.00405 -0.00160 0.00429 0.00017 42 4ZZ 0.00075 0.00316 -0.00036 -0.01038 -0.00058 43 4XY -0.00379 0.00710 -0.00576 0.00038 -0.00014 44 4XZ -0.00232 0.00346 0.00021 0.00321 0.00024 45 4YZ 0.00097 0.00014 0.00354 0.00125 0.00032 46 4 C 1S 0.00151 0.00231 0.01440 -0.00700 0.00140 47 2S 0.00862 -0.00775 -0.03881 0.01679 -0.00336 48 2PX 0.05331 -0.00129 -0.02277 0.01662 -0.00681 49 2PY 0.10115 -0.03352 -0.12014 0.03656 -0.00495 50 2PZ -0.03256 0.01498 0.04563 -0.01132 -0.00030 51 3S -0.00869 -0.00326 -0.04127 0.02094 -0.00362 52 3PX 0.02122 -0.00252 -0.00865 0.00656 -0.00337 53 3PY 0.02495 -0.01753 -0.05925 0.01458 -0.00222 54 3PZ -0.01015 0.00699 0.02157 -0.00813 -0.00008 55 4XX -0.00388 0.00205 0.00199 -0.00020 0.00031 56 4YY 0.00900 -0.00291 -0.00052 0.00292 -0.00005 57 4ZZ -0.00344 0.00129 0.00194 -0.00419 -0.00012 58 4XY 0.00359 0.00300 -0.00403 0.00060 0.00006 59 4XZ -0.00219 -0.00072 0.00058 0.00120 0.00035 60 4YZ -0.00491 0.00089 0.00258 0.00286 0.00036 61 5 H 1S -0.03462 0.00668 0.00630 -0.00081 0.00390 62 2S -0.02939 0.01346 0.01365 -0.00016 0.00434 63 6 H 1S -0.01369 -0.00056 0.02706 0.00243 -0.00163 64 2S -0.01780 -0.01280 0.03501 0.00054 0.00008 65 7 H 1S -0.02488 0.00936 0.01671 -0.01482 -0.00129 66 2S -0.02118 0.01047 0.01922 -0.02941 -0.00145 67 8 H 1S 0.09773 -0.08821 0.07821 0.02519 0.00465 68 2S 0.01281 -0.07847 0.06275 0.02205 0.00503 69 9 H 1S 0.10418 0.02256 0.00353 -0.11840 -0.00754 70 2S 0.01894 0.01756 -0.00120 -0.09992 -0.00651 71 10 Br 1S -0.00002 -0.00452 -0.00015 0.00079 -0.00099 72 2S -0.00140 0.02010 0.00132 -0.00314 0.00481 73 3S 0.00363 -0.01091 -0.00199 0.00089 -0.00339 74 4S 0.00664 -0.01493 -0.00351 0.00116 -0.00514 75 5S -0.01549 -0.01333 0.00352 0.00380 0.00183 76 6S 0.01237 -0.00068 0.00672 0.00596 -0.00345 77 7PX 0.02930 0.01974 -0.00086 0.00187 -0.00175 78 7PY -0.00347 -0.00739 0.00227 0.00492 0.00074 79 7PZ 0.01267 0.00283 0.00597 -0.00319 0.00011 80 8PX -0.05835 -0.03094 -0.00546 -0.01286 0.00522 81 8PY -0.01540 0.01020 -0.00384 -0.01468 -0.00192 82 8PZ -0.04092 -0.00432 -0.02452 0.01142 -0.00025 83 9PX 0.09530 0.04603 0.01218 0.02569 -0.00964 84 9PY 0.03662 -0.01406 0.00610 0.02631 0.00342 85 9PZ 0.07498 0.00650 0.04622 -0.02121 0.00039 86 10PX 0.07932 0.04349 0.00768 0.02012 -0.00679 87 10PY 0.04058 -0.00824 0.00794 0.02792 0.00194 88 10PZ 0.07343 0.01026 0.04350 -0.01612 0.00026 89 11XX -0.00207 0.00282 0.00391 0.00052 0.00228 90 11YY -0.00115 0.01065 -0.00023 -0.00249 0.00181 91 11ZZ -0.00056 0.00931 -0.00119 -0.00082 0.00195 92 11XY -0.00147 -0.00123 -0.00144 0.00117 0.00006 93 11XZ -0.00421 -0.00294 0.00320 -0.00122 0.00026 94 11YZ -0.00448 -0.00119 -0.00103 -0.00015 -0.00001 95 12XX -0.00368 0.00462 -0.00039 0.00173 0.00192 96 12YY -0.00418 -0.00330 0.00041 0.00101 0.00128 97 12ZZ -0.00345 -0.00039 0.00084 -0.00202 0.00069 98 12XY 0.00466 0.00235 0.00057 0.00030 -0.00092 99 12XZ 0.00355 0.00383 -0.00057 0.00058 -0.00017 100 12YZ -0.00110 -0.00266 -0.00017 -0.00144 0.00002 101 11 H 1S -0.04679 -0.02219 -0.00811 -0.01739 -0.00248 102 2S -0.04010 -0.01925 -0.00764 -0.03151 -0.00417 103 12 H 1S 0.05038 0.01667 0.00681 0.01088 0.00053 104 2S 0.05751 0.02306 0.01872 0.01089 0.00082 105 13 H 1S -0.03190 -0.01541 0.00312 0.00159 -0.00045 106 2S -0.02813 -0.01469 0.00138 -0.00656 -0.00123 107 14 H 1S -0.01995 0.00508 -0.01036 -0.00749 -0.00060 108 2S -0.00999 -0.00082 -0.00397 -0.00254 0.00020 41 42 43 44 45 41 4YY 0.00117 42 4ZZ -0.00074 0.00202 43 4XY -0.00012 0.00018 0.00161 44 4XZ -0.00006 -0.00023 0.00037 0.00056 45 4YZ -0.00004 -0.00025 -0.00016 0.00025 0.00050 46 4 C 1S -0.00529 0.00149 -0.00273 0.00079 0.00283 47 2S 0.00905 -0.00360 0.00518 -0.00155 -0.00514 48 2PX 0.00621 -0.00217 -0.00873 0.00053 -0.00258 49 2PY 0.00068 -0.00338 0.00582 -0.00354 -0.00656 50 2PZ -0.00630 0.00847 -0.00250 -0.00338 -0.00678 51 3S 0.00974 -0.00421 0.00631 -0.00132 -0.00544 52 3PX 0.00300 -0.00072 -0.00442 0.00027 -0.00122 53 3PY 0.00068 -0.00170 0.00305 -0.00185 -0.00332 54 3PZ -0.00324 0.00413 -0.00138 -0.00180 -0.00329 55 4XX 0.00008 -0.00019 0.00019 0.00032 0.00040 56 4YY 0.00031 -0.00056 -0.00056 -0.00000 0.00017 57 4ZZ -0.00058 0.00096 0.00017 -0.00031 -0.00041 58 4XY -0.00049 0.00012 0.00093 0.00013 -0.00005 59 4XZ 0.00008 -0.00035 0.00025 0.00015 0.00033 60 4YZ 0.00020 -0.00041 0.00003 0.00028 0.00023 61 5 H 1S 0.00144 -0.00257 0.00697 0.00162 0.00314 62 2S -0.00106 -0.00170 0.00528 0.00236 0.00391 63 6 H 1S 0.00720 -0.00284 -0.00584 0.00128 0.00090 64 2S 0.00493 -0.00288 -0.00764 0.00072 0.00213 65 7 H 1S -0.00227 0.00612 0.00153 -0.00316 -0.00611 66 2S -0.00463 0.00806 0.00035 -0.00277 -0.00443 67 8 H 1S 0.00311 -0.00734 -0.01512 -0.00378 0.00382 68 2S 0.00385 -0.00717 -0.01346 -0.00287 0.00295 69 9 H 1S -0.00889 0.01689 -0.00041 -0.00459 -0.00172 70 2S -0.00741 0.01584 0.00032 -0.00344 -0.00208 71 10 Br 1S -0.00008 -0.00013 0.00015 -0.00003 -0.00018 72 2S 0.00045 0.00039 -0.00099 -0.00002 0.00087 73 3S -0.00042 0.00021 0.00116 0.00027 -0.00058 74 4S -0.00076 0.00041 0.00208 0.00060 -0.00085 75 5S 0.00033 -0.00187 -0.00185 -0.00107 -0.00024 76 6S 0.00188 0.00074 -0.00125 -0.00083 0.00072 77 7PX -0.00088 0.00011 0.00137 0.00046 0.00035 78 7PY 0.00035 0.00013 -0.00050 0.00015 -0.00013 79 7PZ -0.00002 -0.00006 0.00026 0.00023 -0.00029 80 8PX -0.00058 -0.00270 -0.00411 -0.00107 -0.00114 81 8PY 0.00017 0.00077 0.00131 -0.00009 0.00081 82 8PZ -0.00034 0.00031 -0.00071 -0.00060 0.00055 83 9PX 0.00191 0.00564 0.00759 0.00196 0.00208 84 9PY -0.00061 -0.00180 -0.00244 0.00001 -0.00161 85 9PZ 0.00072 -0.00065 0.00130 0.00102 -0.00089 86 10PX 0.00047 0.00473 0.00709 0.00227 0.00143 87 10PY -0.00032 -0.00130 -0.00208 0.00019 -0.00096 88 10PZ 0.00085 -0.00104 0.00156 0.00086 -0.00068 89 11XX 0.00084 0.00054 -0.00074 -0.00026 0.00033 90 11YY -0.00016 0.00002 -0.00039 0.00006 0.00039 91 11ZZ -0.00004 -0.00047 -0.00044 -0.00000 0.00036 92 11XY -0.00017 -0.00023 -0.00001 0.00004 -0.00000 93 11XZ 0.00023 0.00013 -0.00014 -0.00014 0.00014 94 11YZ 0.00011 0.00004 0.00000 -0.00005 -0.00003 95 12XX -0.00049 -0.00080 -0.00014 0.00041 0.00004 96 12YY 0.00039 -0.00079 -0.00038 -0.00036 -0.00004 97 12ZZ -0.00013 0.00021 -0.00031 -0.00014 0.00008 98 12XY 0.00018 0.00043 -0.00000 -0.00000 0.00011 99 12XZ 0.00002 -0.00011 0.00046 -0.00011 0.00002 100 12YZ 0.00001 0.00016 -0.00025 -0.00001 -0.00003 101 11 H 1S -0.00207 0.00805 -0.00085 0.00367 0.00177 102 2S -0.00248 0.00933 -0.00185 0.00076 0.00010 103 12 H 1S -0.00259 0.00016 -0.00155 0.00066 0.00057 104 2S -0.00311 0.00039 -0.00141 0.00122 0.00119 105 13 H 1S 0.00040 0.00094 -0.00046 -0.00002 -0.00082 106 2S -0.00073 0.00295 -0.00110 0.00002 -0.00057 107 14 H 1S 0.00061 0.00019 -0.00037 -0.00006 -0.00050 108 2S 0.00013 -0.00025 -0.00185 -0.00018 -0.00042 46 47 48 49 50 46 4 C 1S 2.05062 47 2S -0.05291 0.29933 48 2PX 0.00011 -0.00030 0.40505 49 2PY 0.00330 -0.00288 -0.00767 0.38361 50 2PZ -0.00081 -0.00024 0.00210 0.00848 0.40050 51 3S -0.17901 0.27852 0.01433 0.00243 0.00242 52 3PX -0.00063 -0.00091 0.19190 -0.00840 0.00194 53 3PY 0.00167 -0.00507 -0.00691 0.18096 0.00838 54 3PZ -0.00048 0.00061 -0.00248 0.00547 0.18761 55 4XX -0.01863 0.00017 -0.00483 -0.01170 -0.01144 56 4YY -0.01659 -0.00420 0.01157 0.00582 -0.00819 57 4ZZ -0.01847 -0.00023 -0.00873 0.00015 0.02152 58 4XY 0.00068 -0.00141 -0.01560 0.01279 -0.00214 59 4XZ -0.00025 0.00061 -0.01235 -0.00231 -0.01054 60 4YZ -0.00088 0.00188 -0.00216 -0.00856 -0.00200 61 5 H 1S -0.05323 0.10278 -0.21973 -0.07173 -0.13031 62 2S -0.00829 0.02612 -0.18934 -0.06181 -0.11155 63 6 H 1S -0.05354 0.10206 0.19437 -0.17306 -0.05192 64 2S -0.00669 0.02325 0.15857 -0.14232 -0.04425 65 7 H 1S -0.05300 0.10115 -0.04976 0.00259 0.25967 66 2S -0.00736 0.02397 -0.04294 0.00249 0.22407 67 8 H 1S 0.00838 -0.01972 0.01030 -0.03031 0.00128 68 2S 0.01032 -0.02111 0.01953 -0.06008 0.00023 69 9 H 1S 0.00832 -0.01994 -0.00886 -0.01874 0.02765 70 2S 0.00973 -0.02031 -0.02034 -0.03360 0.05674 71 10 Br 1S -0.00017 0.00067 0.00123 0.00021 0.00011 72 2S 0.00120 -0.00387 -0.00774 -0.00061 -0.00014 73 3S -0.00156 0.00390 0.00885 -0.00033 -0.00068 74 4S -0.00261 0.00633 0.01397 -0.00083 -0.00118 75 5S 0.00415 -0.00702 -0.02534 0.00729 0.00397 76 6S -0.00320 0.00456 0.02855 -0.00936 -0.00278 77 7PX -0.00172 0.00302 0.00343 -0.00049 -0.00224 78 7PY -0.00099 0.00194 0.00437 -0.00387 -0.00023 79 7PZ -0.00006 0.00039 0.00054 -0.00027 -0.00020 80 8PX 0.00498 -0.00968 -0.01326 -0.00084 0.00544 81 8PY 0.00311 -0.00620 -0.01406 0.01153 0.00053 82 8PZ 0.00051 -0.00001 -0.00098 0.00070 0.00116 83 9PX -0.00905 0.01821 0.02684 0.00201 -0.00976 84 9PY -0.00590 0.01157 0.02692 -0.02138 -0.00085 85 9PZ -0.00109 -0.00047 0.00137 -0.00109 -0.00256 86 10PX -0.00630 0.01322 0.01254 0.00357 -0.00757 87 10PY -0.00497 0.00990 0.02685 -0.02082 -0.00220 88 10PZ -0.00142 0.00063 0.00188 -0.00149 -0.00093 89 11XX 0.00064 -0.00202 -0.00403 0.00066 0.00066 90 11YY 0.00090 -0.00241 -0.00482 -0.00063 0.00010 91 11ZZ 0.00058 -0.00138 -0.00383 -0.00018 -0.00028 92 11XY 0.00041 -0.00066 -0.00283 0.00107 0.00043 93 11XZ 0.00006 -0.00044 -0.00009 -0.00002 0.00009 94 11YZ -0.00006 0.00001 -0.00008 0.00003 0.00027 95 12XX 0.00116 -0.00274 -0.00696 -0.00066 -0.00020 96 12YY 0.00042 -0.00040 -0.00560 0.00343 0.00107 97 12ZZ 0.00145 -0.00274 -0.01012 0.00166 0.00209 98 12XY -0.00079 0.00147 0.00613 -0.00151 -0.00081 99 12XZ -0.00016 0.00043 0.00009 0.00077 -0.00057 100 12YZ 0.00002 -0.00009 0.00026 0.00002 -0.00097 101 11 H 1S 0.00494 -0.00997 -0.00645 -0.01700 -0.00383 102 2S 0.00280 -0.00676 -0.00716 -0.01601 0.01922 103 12 H 1S 0.00338 -0.00707 -0.00701 -0.01535 0.00422 104 2S 0.00514 -0.01048 -0.01151 -0.03465 0.00544 105 13 H 1S -0.00043 -0.00011 0.00227 0.00436 -0.00477 106 2S 0.00144 -0.00358 -0.00039 -0.00298 0.00001 107 14 H 1S -0.00137 0.00185 0.00078 0.00666 -0.00018 108 2S -0.00051 -0.00011 0.00439 -0.00265 0.00141 51 52 53 54 55 51 3S 0.27727 52 3PX 0.00702 0.09174 53 3PY -0.00134 -0.00550 0.08919 54 3PZ 0.00030 -0.00087 0.00481 0.08862 55 4XX 0.00094 -0.00224 -0.00547 -0.00533 0.00096 56 4YY -0.00297 0.00537 0.00214 -0.00388 0.00002 57 4ZZ 0.00081 -0.00402 0.00047 0.01018 -0.00036 58 4XY -0.00177 -0.00766 0.00587 -0.00079 -0.00005 59 4XZ 0.00009 -0.00582 -0.00109 -0.00489 0.00053 60 4YZ 0.00191 -0.00094 -0.00399 -0.00109 0.00040 61 5 H 1S 0.08827 -0.10400 -0.03493 -0.05924 0.00910 62 2S 0.01520 -0.08955 -0.02936 -0.05047 0.00782 63 6 H 1S 0.10013 0.09377 -0.08415 -0.02617 0.00448 64 2S 0.02014 0.07618 -0.06568 -0.02158 0.00339 65 7 H 1S 0.09594 -0.02306 0.00337 0.12249 -0.00645 66 2S 0.02069 -0.01954 0.00381 0.10576 -0.00597 67 8 H 1S -0.03609 0.00555 -0.02119 0.00252 -0.00137 68 2S -0.03195 0.01040 -0.02908 0.00119 0.00003 69 9 H 1S -0.03281 -0.00412 -0.01484 0.01757 -0.00143 70 2S -0.02846 -0.00812 -0.01691 0.02862 -0.00140 71 10 Br 1S 0.00226 0.00044 -0.00431 -0.00219 -0.00012 72 2S -0.01204 -0.00306 0.02113 0.01052 0.00056 73 3S 0.01053 0.00393 -0.01531 -0.00727 -0.00035 74 4S 0.01692 0.00623 -0.02373 -0.01090 -0.00053 75 5S -0.01027 -0.01260 0.00591 0.00164 0.00015 76 6S 0.00378 0.01409 -0.00407 -0.00460 -0.00040 77 7PX 0.00523 0.00346 0.00097 0.00193 -0.00099 78 7PY 0.00576 0.00486 -0.00453 -0.00151 -0.00011 79 7PZ 0.00207 0.00025 0.00007 0.00018 0.00022 80 8PX -0.02485 -0.01026 0.00747 0.00656 0.00145 81 8PY -0.01950 -0.00970 0.02149 0.00410 0.00073 82 8PZ -0.01512 -0.00651 -0.00100 -0.00222 -0.00025 83 9PX 0.04794 0.01900 -0.01796 -0.01673 -0.00205 84 9PY 0.03671 0.01629 -0.04180 -0.00718 -0.00146 85 9PZ 0.03031 0.01380 0.00212 0.00463 0.00032 86 10PX 0.03828 0.01119 -0.01519 -0.01279 -0.00143 87 10PY 0.03218 0.01622 -0.03866 -0.00784 -0.00133 88 10PZ 0.02914 0.01220 0.00171 0.00466 0.00030 89 11XX -0.00248 -0.00137 0.00859 0.00323 0.00031 90 11YY -0.00634 -0.00238 0.00860 0.00484 0.00017 91 11ZZ -0.00782 -0.00164 0.00960 0.00505 0.00019 92 11XY -0.00114 -0.00179 -0.00132 -0.00039 0.00016 93 11XZ 0.00231 0.00093 0.00077 -0.00063 -0.00002 94 11YZ 0.00085 0.00028 -0.00017 0.00061 -0.00001 95 12XX -0.00505 -0.00384 0.00224 0.00198 0.00048 96 12YY -0.00054 -0.00287 0.00439 0.00180 -0.00009 97 12ZZ -0.00410 -0.00443 0.00361 0.00238 0.00001 98 12XY 0.00141 0.00322 -0.00078 -0.00065 -0.00006 99 12XZ 0.00101 -0.00050 0.00030 -0.00042 0.00001 100 12YZ -0.00020 0.00047 -0.00015 -0.00039 -0.00003 101 11 H 1S -0.02364 0.00223 -0.01003 -0.00543 0.00019 102 2S -0.01843 0.00134 -0.00832 0.00674 -0.00080 103 12 H 1S -0.02301 -0.00484 -0.01305 0.00587 0.00070 104 2S -0.02350 -0.00633 -0.02401 0.00567 0.00129 105 13 H 1S 0.00510 0.00519 0.00636 -0.00293 -0.00017 106 2S -0.00378 0.00333 0.00073 -0.00092 -0.00021 107 14 H 1S 0.00895 0.00257 0.00248 -0.00039 -0.00013 108 2S 0.00489 0.00385 -0.00531 0.00024 -0.00012 56 57 58 59 60 56 4YY 0.00107 57 4ZZ -0.00066 0.00167 58 4XY -0.00027 0.00022 0.00130 59 4XZ -0.00014 -0.00037 0.00042 0.00071 60 4YZ -0.00015 -0.00019 -0.00018 0.00025 0.00041 61 5 H 1S -0.00599 -0.00212 0.00675 0.01080 0.00439 62 2S -0.00456 -0.00220 0.00655 0.00925 0.00364 63 6 H 1S 0.00327 -0.00686 -0.01377 -0.00317 0.00372 64 2S 0.00384 -0.00619 -0.01185 -0.00248 0.00277 65 7 H 1S -0.00832 0.01581 0.00009 -0.00530 -0.00082 66 2S -0.00686 0.01404 0.00046 -0.00498 -0.00171 67 8 H 1S 0.00693 -0.00272 -0.00608 0.00092 0.00053 68 2S 0.00453 -0.00260 -0.00738 0.00087 0.00170 69 9 H 1S -0.00204 0.00633 0.00123 -0.00306 -0.00574 70 2S -0.00429 0.00771 0.00034 -0.00281 -0.00404 71 10 Br 1S -0.00004 0.00013 -0.00006 0.00001 0.00012 72 2S 0.00015 -0.00057 0.00026 0.00002 -0.00055 73 3S -0.00003 0.00034 -0.00014 -0.00014 0.00032 74 4S -0.00002 0.00049 -0.00014 -0.00023 0.00050 75 5S -0.00051 0.00044 0.00040 0.00078 0.00011 76 6S 0.00090 -0.00054 -0.00165 -0.00077 0.00014 77 7PX 0.00020 -0.00053 -0.00002 -0.00014 -0.00004 78 7PY 0.00050 -0.00012 -0.00021 -0.00039 0.00001 79 7PZ 0.00026 0.00013 0.00005 0.00025 -0.00006 80 8PX -0.00055 0.00023 -0.00060 0.00047 -0.00010 81 8PY -0.00106 0.00040 0.00121 0.00043 -0.00027 82 8PZ -0.00014 0.00021 -0.00029 -0.00040 0.00019 83 9PX 0.00102 -0.00001 0.00132 -0.00091 0.00025 84 9PY 0.00181 -0.00079 -0.00251 -0.00056 0.00060 85 9PZ 0.00006 -0.00057 0.00058 0.00058 -0.00035 86 10PX 0.00039 0.00019 0.00198 -0.00050 0.00020 87 10PY 0.00188 -0.00092 -0.00215 -0.00053 0.00072 88 10PZ 0.00012 -0.00056 0.00062 0.00047 -0.00020 89 11XX -0.00004 -0.00005 0.00009 0.00004 -0.00027 90 11YY 0.00003 -0.00029 0.00017 0.00008 -0.00016 91 11ZZ 0.00013 -0.00033 0.00005 0.00001 -0.00020 92 11XY -0.00016 0.00013 0.00011 0.00011 -0.00003 93 11XZ -0.00002 -0.00006 -0.00001 -0.00007 -0.00004 94 11YZ -0.00001 -0.00002 0.00008 -0.00006 0.00006 95 12XX -0.00014 -0.00021 0.00048 0.00027 0.00014 96 12YY 0.00002 -0.00001 -0.00010 0.00015 -0.00008 97 12ZZ -0.00022 0.00026 0.00028 0.00023 -0.00011 98 12XY 0.00015 -0.00012 -0.00016 -0.00017 0.00001 99 12XZ -0.00002 -0.00002 0.00017 -0.00006 -0.00002 100 12YZ 0.00003 -0.00001 -0.00012 0.00003 -0.00006 101 11 H 1S -0.00074 0.00121 -0.00025 0.00061 -0.00003 102 2S -0.00160 0.00300 -0.00068 -0.00045 -0.00092 103 12 H 1S 0.00004 -0.00025 0.00077 0.00022 0.00060 104 2S -0.00010 -0.00018 0.00071 0.00048 0.00111 105 13 H 1S 0.00024 -0.00027 -0.00009 0.00025 0.00006 106 2S -0.00010 0.00045 -0.00017 0.00008 -0.00017 107 14 H 1S -0.00033 0.00005 0.00027 -0.00016 -0.00029 108 2S 0.00016 -0.00015 -0.00040 -0.00015 -0.00002 61 62 63 64 65 61 5 H 1S 0.21151 62 2S 0.16158 0.13645 63 6 H 1S -0.02198 -0.04095 0.21081 64 2S -0.03903 -0.03895 0.15545 0.13302 65 7 H 1S -0.02172 -0.04042 -0.02272 -0.04152 0.21137 66 2S -0.04168 -0.04167 -0.04239 -0.04213 0.16254 67 8 H 1S -0.01416 -0.01271 0.02821 0.05044 -0.01499 68 2S -0.01296 -0.01115 0.04382 0.06245 -0.01641 69 9 H 1S -0.01413 -0.01232 -0.01430 -0.01654 0.02898 70 2S -0.01374 -0.01193 -0.01613 -0.01697 0.04715 71 10 Br 1S -0.00052 -0.00170 0.00107 -0.00659 0.00015 72 2S 0.00297 0.00860 -0.00596 0.03181 -0.00060 73 3S -0.00293 -0.00674 0.00565 -0.02206 0.00016 74 4S -0.00433 -0.01010 0.00863 -0.03428 0.00026 75 5S 0.00794 0.00760 -0.01411 -0.00486 0.00203 76 6S -0.01206 -0.01231 0.02075 0.01870 -0.00338 77 7PX -0.00019 0.00076 -0.00042 0.00044 -0.00029 78 7PY -0.00135 -0.00310 0.00169 -0.00102 -0.00026 79 7PZ 0.00036 0.00064 0.00003 -0.00106 -0.00041 80 8PX 0.00203 0.00537 -0.00115 0.01536 0.00032 81 8PY 0.00512 0.01201 -0.00813 0.01367 0.00051 82 8PZ -0.00113 -0.00433 0.00059 0.00644 0.00177 83 9PX -0.00468 -0.01302 0.00402 -0.03377 -0.00063 84 9PY -0.01004 -0.02307 0.01689 -0.02779 -0.00090 85 9PZ 0.00218 0.00888 -0.00139 -0.01288 -0.00352 86 10PX 0.00104 -0.00535 -0.00420 -0.03661 0.00039 87 10PY -0.00933 -0.02023 0.01674 -0.02353 -0.00243 88 10PZ 0.00202 0.00793 -0.00069 -0.01132 -0.00236 89 11XX 0.00078 0.00218 -0.00266 0.01106 0.00023 90 11YY 0.00205 0.00475 -0.00326 0.01276 -0.00028 91 11ZZ 0.00170 0.00453 -0.00290 0.01550 -0.00047 92 11XY 0.00101 0.00038 -0.00156 -0.00343 0.00038 93 11XZ -0.00017 -0.00006 -0.00010 0.00011 0.00000 94 11YZ 0.00013 0.00017 -0.00008 -0.00058 0.00013 95 12XX 0.00391 0.00558 -0.00379 0.00186 -0.00095 96 12YY 0.00127 0.00083 -0.00371 0.00205 0.00080 97 12ZZ 0.00328 0.00390 -0.00652 -0.00018 0.00173 98 12XY -0.00213 -0.00178 0.00388 0.00276 -0.00059 99 12XZ 0.00030 0.00002 -0.00046 -0.00082 -0.00016 100 12YZ -0.00015 -0.00028 0.00032 0.00021 -0.00055 101 11 H 1S 0.00328 0.00586 0.00007 0.00068 -0.00101 102 2S -0.00456 -0.00334 -0.00263 -0.00177 0.01708 103 12 H 1S 0.00534 0.01178 -0.00036 0.00280 -0.00047 104 2S 0.01050 0.01688 0.00349 0.00341 -0.00040 105 13 H 1S -0.00042 0.00097 0.00050 0.00153 -0.00330 106 2S -0.00101 0.00051 -0.00003 0.00120 0.00041 107 14 H 1S -0.00083 -0.00139 -0.00298 -0.00900 0.00121 108 2S -0.00267 -0.00340 0.00224 -0.00504 0.00042 66 67 68 69 70 66 2S 0.13963 67 8 H 1S -0.01559 0.21321 68 2S -0.01662 0.16534 0.14885 69 9 H 1S 0.05014 -0.02217 -0.04569 0.21343 70 2S 0.06364 -0.04369 -0.04605 0.16365 0.14643 71 10 Br 1S 0.00112 -0.00161 -0.00290 0.00160 -0.00100 72 2S -0.00513 0.00982 0.01602 -0.00892 0.00395 73 3S 0.00310 -0.01059 -0.01487 0.00854 -0.00103 74 4S 0.00446 -0.01788 -0.02416 0.01318 -0.00178 75 5S 0.00234 0.01649 0.01905 -0.01193 -0.00936 76 6S -0.00178 0.00821 -0.00251 0.00364 0.00803 77 7PX -0.00310 -0.00810 -0.01346 0.00221 0.00339 78 7PY -0.00084 0.00336 0.00310 -0.00065 -0.00053 79 7PZ -0.00074 -0.00003 -0.00344 -0.00007 -0.00502 80 8PX 0.00239 0.02695 0.05047 -0.01212 -0.01428 81 8PY 0.00450 -0.01069 -0.01119 0.00423 0.00385 82 8PZ 0.00431 0.00093 0.01382 -0.00151 0.02069 83 9PX -0.00181 -0.05143 -0.09652 0.02467 0.02759 84 9PY -0.00909 0.02052 0.02216 -0.00897 -0.00831 85 9PZ -0.00873 -0.00212 -0.02622 0.00355 -0.03940 86 10PX -0.00077 -0.05205 -0.08657 0.02203 0.02253 87 10PY -0.00923 0.01871 0.01573 -0.00848 -0.00668 88 10PZ -0.00812 -0.00224 -0.02579 0.00098 -0.03903 89 11XX -0.00085 0.00682 0.00660 -0.00366 0.00351 90 11YY -0.00235 0.00378 0.00754 -0.00395 0.00101 91 11ZZ -0.00285 0.00456 0.00876 -0.00560 -0.00121 92 11XY 0.00075 -0.00063 0.00082 -0.00031 0.00050 93 11XZ 0.00015 0.00071 0.00030 -0.00010 -0.00031 94 11YZ -0.00039 -0.00024 -0.00063 -0.00026 -0.00035 95 12XX -0.00194 0.00082 0.00523 -0.00643 -0.00619 96 12YY -0.00073 0.00707 0.00887 -0.00657 -0.00481 97 12ZZ 0.00163 0.00339 0.00433 -0.00036 0.00190 98 12XY -0.00036 -0.00145 -0.00358 0.00224 0.00245 99 12XZ -0.00041 -0.00300 -0.00367 0.00123 0.00012 100 12YZ -0.00020 0.00150 0.00176 0.00087 0.00093 101 11 H 1S 0.01295 -0.00979 -0.00897 0.02740 0.05329 102 2S 0.02849 -0.01146 -0.00959 0.05037 0.07251 103 12 H 1S -0.00063 0.00590 -0.00140 0.00236 -0.00563 104 2S -0.00027 0.00822 -0.00269 0.00549 -0.00476 105 13 H 1S -0.00117 0.00033 -0.00102 -0.00199 0.01208 106 2S 0.00528 -0.00058 -0.00189 0.01368 0.02814 107 14 H 1S 0.00065 -0.00655 0.00774 0.00148 0.00072 108 2S -0.00044 0.00739 0.01865 -0.00094 -0.00163 71 72 73 74 75 71 10 Br 1S 2.39676 72 2S -1.27256 4.73057 73 3S 0.48198 -2.55145 1.97513 74 4S 0.74640 -3.77351 2.95774 4.46295 75 5S 0.16636 -0.64514 0.16249 0.06846 0.96958 76 6S 0.13647 -0.54209 0.16605 0.11845 0.69933 77 7PX -0.00027 0.00620 -0.01266 -0.01330 0.00698 78 7PY 0.00027 -0.00409 0.00769 0.00852 -0.00442 79 7PZ 0.00014 -0.00137 0.00223 0.00276 -0.00069 80 8PX 0.00165 -0.01272 0.01828 0.02855 -0.00934 81 8PY -0.00125 0.00927 -0.01288 -0.02013 0.00869 82 8PZ -0.00050 0.00361 -0.00488 -0.00738 0.00138 83 9PX -0.00107 0.01207 -0.02084 -0.04318 0.00805 84 9PY 0.00128 -0.01102 0.01647 0.03216 -0.01152 85 9PZ 0.00072 -0.00531 0.00715 0.01243 -0.00152 86 10PX -0.00860 0.04648 -0.04126 -0.07099 0.00864 87 10PY 0.00488 -0.02707 0.02525 0.04337 -0.01118 88 10PZ 0.00142 -0.00825 0.00836 0.01373 -0.00125 89 11XX -0.38704 1.78446 -1.10386 -1.63961 -0.20613 90 11YY -0.38707 1.78461 -1.10369 -1.64039 -0.20047 91 11ZZ -0.38700 1.78441 -1.10367 -1.64043 -0.19423 92 11XY -0.00010 0.00044 0.00019 -0.00141 0.00831 93 11XZ -0.00002 0.00007 0.00020 -0.00041 0.00265 94 11YZ 0.00001 -0.00001 -0.00013 0.00024 -0.00206 95 12XX -0.10596 0.49960 -0.32557 -0.48542 -0.04087 96 12YY -0.10545 0.49605 -0.32117 -0.47763 -0.04992 97 12ZZ -0.10559 0.49576 -0.31923 -0.47367 -0.05752 98 12XY 0.00107 -0.00681 0.00766 0.01332 -0.01392 99 12XZ 0.00029 -0.00196 0.00239 0.00426 -0.00467 100 12YZ -0.00014 0.00111 -0.00153 -0.00280 0.00336 101 11 H 1S 0.00166 -0.01103 0.01317 0.02322 -0.02697 102 2S -0.00238 0.00952 -0.00294 -0.00313 -0.02090 103 12 H 1S 0.00132 -0.00748 0.00730 0.01160 -0.01173 104 2S -0.00257 0.01187 -0.00722 -0.01118 -0.00621 105 13 H 1S 0.00141 -0.00797 0.00775 0.01200 -0.01129 106 2S -0.00122 0.00508 -0.00198 -0.00320 -0.00861 107 14 H 1S -0.00172 0.01071 -0.01187 -0.02015 0.02164 108 2S -0.00362 0.01980 -0.01809 -0.02945 0.02355 76 77 78 79 80 76 6S 0.59144 77 7PX 0.00077 2.30093 78 7PY -0.00445 0.00340 2.30359 79 7PZ -0.00542 0.00122 -0.00086 2.30565 80 8PX -0.08054 -0.85316 -0.01029 -0.00375 2.43289 81 8PY 0.04971 -0.01029 -0.86120 0.00263 0.03087 82 8PZ 0.02435 -0.00375 0.00263 -0.86725 0.01146 83 9PX 0.17255 0.04380 0.01924 0.00685 -0.26928 84 9PY -0.10200 0.01919 0.05903 -0.00481 -0.05509 85 9PZ -0.04665 0.00680 -0.00475 0.07065 -0.02049 86 10PX 0.11680 0.10680 0.02339 0.00950 -0.26759 87 10PY -0.06505 0.02360 0.12378 -0.00666 -0.07478 88 10PZ -0.03417 0.00874 -0.00627 0.13673 -0.02672 89 11XX -0.16041 0.01059 -0.00561 -0.00151 -0.01294 90 11YY -0.17474 0.00854 -0.00541 -0.00125 -0.00711 91 11ZZ -0.19082 0.00734 -0.00409 -0.00110 -0.00368 92 11XY -0.02114 -0.00221 0.00179 0.00046 0.00687 93 11XZ -0.00720 -0.00075 0.00045 0.00061 0.00239 94 11YZ 0.00553 0.00046 -0.00045 -0.00044 -0.00136 95 12XX -0.05854 0.00227 -0.00371 -0.00046 0.01901 96 12YY -0.05552 0.00841 -0.00147 -0.00061 0.00208 97 12ZZ -0.05392 0.01054 -0.00576 -0.00012 -0.00378 98 12XY 0.00515 0.00403 -0.00410 -0.00046 -0.01442 99 12XZ 0.00128 0.00147 -0.00068 -0.00271 -0.00531 100 12YZ -0.00067 -0.00077 0.00108 0.00189 0.00223 101 11 H 1S -0.00454 0.00506 -0.00251 -0.00736 -0.01639 102 2S 0.01553 0.01214 -0.00605 -0.01755 -0.02906 103 12 H 1S 0.00638 0.00067 -0.00254 -0.00016 -0.00279 104 2S 0.00919 0.00364 -0.00171 0.00180 -0.01587 105 13 H 1S 0.00419 0.00119 -0.00193 -0.00002 -0.00610 106 2S 0.00825 0.00205 -0.00183 -0.00441 -0.00928 107 14 H 1S 0.00301 -0.00480 0.00793 0.00054 0.01523 108 2S -0.00605 -0.00411 0.01449 -0.00162 0.01576 81 82 83 84 85 81 8PY 2.45694 82 8PZ -0.00803 2.47436 83 9PX -0.05535 -0.02075 0.58843 84 9PY -0.31259 0.01445 0.09609 0.66402 85 9PZ 0.01425 -0.34263 0.03657 -0.02522 0.71253 86 10PX -0.07194 -0.03020 0.45341 0.12902 0.05472 87 10PY -0.32448 0.02165 0.13543 0.55779 -0.03922 88 10PZ 0.01918 -0.36861 0.04838 -0.03460 0.63671 89 11XX 0.00761 0.00292 0.01709 -0.01046 -0.00459 90 11YY 0.00641 0.00206 0.00633 -0.00801 -0.00298 91 11ZZ 0.00281 0.00150 -0.00041 -0.00127 -0.00176 92 11XY -0.00538 -0.00139 -0.01284 0.01005 0.00263 93 11XZ -0.00140 -0.00165 -0.00437 0.00264 0.00282 94 11YZ 0.00140 0.00121 0.00260 -0.00255 -0.00208 95 12XX -0.00515 -0.00136 -0.04373 0.01559 0.00360 96 12YY -0.00773 -0.00047 -0.01427 0.01839 0.00187 97 12ZZ 0.00349 -0.00141 -0.00394 -0.00091 0.00323 98 12XY 0.01340 0.00128 0.02660 -0.02425 -0.00224 99 12XZ 0.00234 0.00678 0.00980 -0.00431 -0.01139 100 12YZ -0.00362 -0.00493 -0.00397 0.00660 0.00839 101 11 H 1S 0.00807 0.02416 0.03239 -0.01625 -0.04622 102 2S 0.01494 0.04483 0.05024 -0.02617 -0.07809 103 12 H 1S 0.01242 0.00112 0.00524 -0.02517 -0.00265 104 2S 0.00209 -0.00985 0.03015 -0.00281 0.01912 105 13 H 1S 0.01009 -0.00125 0.01249 -0.02037 0.00302 106 2S 0.00683 0.01810 0.01834 -0.01287 -0.03429 107 14 H 1S -0.02555 -0.00141 -0.02890 0.04854 0.00262 108 2S -0.05333 0.00669 -0.03091 0.10160 -0.01251 86 87 88 89 90 86 10PX 0.36175 87 10PY 0.14754 0.47940 88 10PZ 0.05923 -0.04318 0.57386 89 11XX 0.02260 -0.01342 -0.00445 2.68968 90 11YY 0.02089 -0.01283 -0.00413 -0.28363 2.68990 91 11ZZ 0.02031 -0.01198 -0.00380 -0.28372 -0.28383 92 11XY -0.00250 0.00149 0.00034 0.00012 0.00023 93 11XZ -0.00079 0.00014 0.00082 -0.00000 -0.00010 94 11YZ 0.00007 -0.00061 -0.00066 0.00009 -0.00002 95 12XX -0.02554 0.00621 0.00132 0.24235 0.17957 96 12YY -0.00441 0.01051 0.00062 0.17444 0.24294 97 12ZZ 0.00188 -0.00349 0.00195 0.17425 0.17823 98 12XY 0.01700 -0.01651 -0.00060 -0.00406 -0.00387 99 12XZ 0.00646 -0.00230 -0.00904 -0.00124 -0.00086 100 12YZ -0.00209 0.00468 0.00676 0.00054 0.00070 101 11 H 1S 0.02922 -0.01247 -0.05452 -0.00541 -0.00442 102 2S 0.03636 -0.01549 -0.07907 0.00496 0.00488 103 12 H 1S 0.00409 -0.01988 -0.00019 -0.00359 -0.00398 104 2S 0.02628 0.00140 0.01952 0.00448 0.00473 105 13 H 1S 0.01143 -0.01710 0.00015 -0.00342 -0.00362 106 2S 0.01531 -0.00880 -0.03475 0.00149 0.00347 107 14 H 1S -0.02696 0.04784 0.00236 0.00431 0.00763 108 2S -0.02320 0.09110 -0.01304 0.00820 0.00941 91 92 93 94 95 91 11ZZ 2.69024 92 11XY -0.00010 1.98239 93 11XZ -0.00000 -0.00002 1.98243 94 11YZ -0.00001 0.00005 0.00021 1.98256 95 12XX 0.18393 0.00404 0.00109 -0.00138 0.06510 96 12YY 0.18269 0.00414 0.00174 -0.00100 0.05879 97 12ZZ 0.24601 0.00571 0.00150 -0.00115 0.05729 98 12XY -0.00261 0.04408 0.00039 -0.00040 -0.00472 99 12XZ -0.00105 0.00029 0.04332 -0.00082 -0.00135 100 12YZ 0.00066 -0.00033 -0.00077 0.04282 0.00071 101 11 H 1S -0.00816 -0.00026 0.00431 -0.00264 -0.00726 102 2S -0.00092 -0.00093 0.00153 -0.00010 -0.00892 103 12 H 1S -0.00350 -0.00099 -0.00044 -0.00017 -0.00369 104 2S 0.00461 -0.00170 0.00000 -0.00145 -0.00039 105 13 H 1S -0.00487 -0.00057 0.00050 0.00056 -0.00672 106 2S -0.00011 -0.00090 0.00053 0.00128 -0.00509 107 14 H 1S 0.00488 -0.00089 0.00016 -0.00021 0.00963 108 2S 0.01046 0.00132 0.00070 -0.00025 0.01257 96 97 98 99 100 96 12YY 0.06030 97 12ZZ 0.05655 0.05831 98 12XY -0.00337 -0.00115 0.00450 99 12XZ -0.00058 -0.00073 0.00087 0.00211 100 12YZ 0.00058 0.00041 -0.00069 -0.00074 0.00148 101 11 H 1S -0.00880 0.00171 0.00177 -0.00938 0.00547 102 2S -0.00739 0.00371 0.00558 -0.00552 0.00285 103 12 H 1S -0.00240 -0.00496 0.00331 0.00118 0.00032 104 2S -0.00100 -0.00168 0.00334 0.00105 0.00019 105 13 H 1S -0.00432 -0.00116 0.00226 -0.00147 -0.00216 106 2S -0.00388 0.00123 0.00267 -0.00196 -0.00127 107 14 H 1S -0.00044 0.00520 -0.00030 -0.00153 0.00118 108 2S 0.00273 0.00630 -0.00283 -0.00209 0.00170 101 102 103 104 105 101 11 H 1S 0.21612 102 2S 0.15690 0.13666 103 12 H 1S -0.01499 -0.01436 0.21111 104 2S -0.01446 -0.01352 0.15371 0.12686 105 13 H 1S 0.02862 0.04418 -0.02217 -0.03991 0.21062 106 2S 0.05362 0.06464 -0.04043 -0.04000 0.15429 107 14 H 1S -0.01165 -0.01076 -0.02149 -0.03706 -0.02165 108 2S -0.00981 -0.00826 -0.04028 -0.03592 -0.04039 106 107 108 106 2S 0.12951 107 14 H 1S -0.03850 0.21062 108 2S -0.03732 0.15702 0.13476 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05099 2 2S -0.01174 0.30121 3 2PX 0.00000 0.00000 0.41007 4 2PY 0.00000 0.00000 -0.00000 0.37736 5 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.40840 6 3S -0.03380 0.23408 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10968 -0.00000 -0.00000 8 3PY 0.00000 0.00000 -0.00000 0.09615 -0.00000 9 3PZ 0.00000 0.00000 -0.00000 -0.00000 0.11055 10 4XX -0.00149 0.00032 0.00000 0.00000 0.00000 11 4YY -0.00130 -0.00329 0.00000 0.00000 0.00000 12 4ZZ -0.00148 0.00021 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00018 -0.00005 -0.00127 -0.00008 17 2S -0.00018 0.00481 0.00104 0.02661 0.00174 18 2PX -0.00007 0.00135 0.00039 0.00618 0.00032 19 2PY -0.00116 0.02231 0.00497 0.06136 0.00654 20 2PZ -0.00011 0.00204 0.00030 0.00742 -0.00062 21 3S 0.00018 0.00144 0.00110 0.02578 0.00122 22 3PX -0.00004 0.00066 0.00132 0.00306 0.00020 23 3PY -0.00116 0.01526 0.00217 0.01880 0.00457 24 3PZ -0.00015 0.00158 0.00009 0.00330 -0.00118 25 4XX 0.00000 -0.00028 0.00002 -0.00076 0.00000 26 4YY -0.00011 0.00231 0.00050 0.00074 0.00069 27 4ZZ 0.00000 -0.00031 -0.00005 -0.00064 0.00003 28 4XY -0.00002 0.00028 0.00079 0.00059 0.00006 29 4XZ -0.00000 0.00002 0.00000 0.00009 0.00004 30 4YZ -0.00002 0.00034 0.00006 0.00072 0.00059 31 3 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00003 -0.00006 -0.00009 -0.00000 33 2PX 0.00000 -0.00005 -0.00003 -0.00024 -0.00001 34 2PY 0.00000 -0.00010 -0.00016 -0.00016 0.00000 35 2PZ -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 36 3S 0.00005 -0.00094 -0.00191 -0.00126 -0.00027 37 3PX 0.00003 -0.00035 -0.00010 -0.00169 -0.00022 38 3PY 0.00009 -0.00105 -0.00104 -0.00061 0.00019 39 3PZ -0.00000 -0.00002 -0.00021 -0.00008 -0.00013 40 4XX 0.00000 -0.00000 -0.00000 0.00000 0.00000 41 4YY -0.00000 0.00001 0.00002 0.00003 0.00000 42 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 43 4XY -0.00000 0.00001 0.00001 0.00004 -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 0.00001 0.00002 0.00004 -0.00000 52 3PX -0.00000 0.00001 0.00000 0.00001 -0.00000 53 3PY -0.00000 0.00005 0.00004 0.00011 -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 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 62 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 63 6 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 64 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 65 7 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00000 0.00000 -0.00000 0.00000 67 8 H 1S 0.00000 -0.00000 -0.00002 -0.00000 0.00000 68 2S 0.00000 -0.00017 0.00001 -0.00026 0.00000 69 9 H 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 70 2S 0.00001 -0.00014 0.00001 -0.00037 0.00018 71 10 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 73 3S -0.00000 0.00000 0.00000 0.00000 0.00000 74 4S -0.00000 0.00000 0.00000 0.00000 0.00000 75 5S 0.00000 -0.00001 -0.00003 -0.00005 -0.00000 76 6S 0.00000 0.00008 -0.00005 -0.00039 -0.00000 77 7PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 78 7PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 79 7PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 80 8PX -0.00000 0.00000 0.00000 0.00000 0.00000 81 8PY -0.00000 0.00000 0.00000 0.00000 -0.00000 82 8PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 83 9PX 0.00000 -0.00001 -0.00001 -0.00008 -0.00000 84 9PY 0.00000 -0.00011 -0.00007 -0.00031 0.00000 85 9PZ -0.00000 0.00000 -0.00000 0.00000 -0.00001 86 10PX -0.00000 0.00010 -0.00008 -0.00104 -0.00000 87 10PY 0.00018 -0.00320 -0.00134 -0.00533 0.00000 88 10PZ -0.00000 0.00000 -0.00000 0.00000 -0.00015 89 11XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 90 11YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 91 11ZZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 92 11XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 93 11XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 94 11YZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 95 12XX 0.00000 -0.00003 -0.00001 -0.00011 -0.00000 96 12YY -0.00000 0.00001 -0.00003 0.00028 -0.00000 97 12ZZ 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 98 12XY 0.00000 -0.00001 -0.00002 0.00015 -0.00000 99 12XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 100 12YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00002 101 11 H 1S 0.00000 -0.00014 -0.00002 -0.00026 -0.00027 102 2S 0.00014 -0.00225 -0.00028 -0.00341 -0.00387 103 12 H 1S -0.00175 0.02845 0.06577 0.00989 0.02230 104 2S -0.00072 0.01180 0.03871 0.00619 0.01314 105 13 H 1S -0.00173 0.02799 0.00205 0.00044 0.09476 106 2S -0.00065 0.01116 0.00121 0.00032 0.05636 107 14 H 1S -0.00166 0.02699 0.05741 0.03322 0.00627 108 2S -0.00045 0.00889 0.03470 0.02087 0.00374 6 7 8 9 10 6 3S 0.30630 7 3PX 0.00000 0.09278 8 3PY 0.00000 -0.00000 0.07875 9 3PZ 0.00000 -0.00000 -0.00000 0.09431 10 4XX 0.00056 0.00000 0.00000 0.00000 0.00109 11 4YY -0.00242 0.00000 0.00000 0.00000 -0.00001 12 4ZZ 0.00112 0.00000 0.00000 0.00000 -0.00014 13 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 14 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 15 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 16 2 C 1S 0.00038 -0.00006 -0.00132 -0.00010 0.00000 17 2S 0.00064 0.00072 0.01916 0.00142 -0.00027 18 2PX 0.00183 -0.00054 0.00357 0.00022 0.00002 19 2PY 0.02917 0.00272 0.02324 0.00398 -0.00068 20 2PZ 0.00341 0.00016 0.00433 -0.00128 -0.00001 21 3S -0.01571 0.00069 0.01463 0.00088 -0.00093 22 3PX 0.00084 -0.00045 0.00232 0.00011 -0.00010 23 3PY 0.01813 0.00124 0.00597 0.00361 -0.00080 24 3PZ 0.00272 0.00001 0.00232 -0.00262 -0.00000 25 4XX -0.00107 -0.00013 -0.00107 -0.00008 0.00001 26 4YY 0.00405 0.00037 0.00066 0.00053 0.00001 27 4ZZ -0.00147 -0.00007 -0.00119 -0.00023 -0.00000 28 4XY 0.00016 0.00065 0.00009 0.00002 0.00000 29 4XZ 0.00001 0.00002 0.00002 0.00003 0.00000 30 4YZ 0.00020 0.00002 0.00012 0.00053 -0.00002 31 3 C 1S 0.00005 0.00006 0.00006 0.00001 -0.00000 32 2S -0.00090 -0.00091 -0.00107 -0.00006 0.00000 33 2PX -0.00089 -0.00009 -0.00250 -0.00010 0.00001 34 2PY -0.00250 -0.00087 -0.00121 0.00020 0.00001 35 2PZ 0.00009 -0.00025 -0.00001 -0.00031 0.00000 36 3S -0.00430 -0.00488 -0.00251 -0.00058 0.00015 37 3PX -0.00120 -0.00005 -0.00372 -0.00042 0.00010 38 3PY -0.00505 -0.00098 -0.00084 0.00066 0.00009 39 3PZ 0.00006 -0.00064 -0.00004 -0.00083 0.00001 40 4XX -0.00005 -0.00004 -0.00004 0.00001 0.00000 41 4YY 0.00019 0.00013 0.00031 0.00001 -0.00000 42 4ZZ -0.00007 0.00002 -0.00012 -0.00000 -0.00000 43 4XY 0.00008 0.00004 0.00011 -0.00001 -0.00000 44 4XZ -0.00001 -0.00000 -0.00002 -0.00001 0.00000 45 4YZ -0.00001 -0.00000 -0.00000 0.00000 0.00000 46 4 C 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 47 2S 0.00001 0.00001 0.00004 0.00000 -0.00000 48 2PX 0.00001 0.00000 0.00005 -0.00000 -0.00000 49 2PY 0.00006 0.00001 0.00008 0.00000 -0.00000 50 2PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 51 3S 0.00028 0.00022 0.00055 -0.00000 -0.00000 52 3PX 0.00015 0.00002 0.00028 -0.00001 -0.00000 53 3PY 0.00093 0.00021 0.00090 0.00001 -0.00000 54 3PZ -0.00000 0.00000 0.00000 0.00003 -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 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 62 2S -0.00003 -0.00001 -0.00008 0.00000 0.00000 63 6 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 -0.00001 0.00011 0.00000 -0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 66 2S -0.00001 0.00003 0.00000 0.00002 -0.00000 67 8 H 1S -0.00037 -0.00057 0.00004 0.00003 0.00000 68 2S -0.00127 -0.00036 -0.00026 0.00006 0.00003 69 9 H 1S -0.00035 0.00018 -0.00037 -0.00024 0.00000 70 2S -0.00202 0.00060 -0.00143 -0.00009 -0.00001 71 10 Br 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 72 2S -0.00000 0.00000 0.00005 0.00000 0.00000 73 3S 0.00001 0.00000 -0.00008 -0.00000 -0.00000 74 4S 0.00003 0.00002 -0.00023 -0.00000 -0.00000 75 5S -0.00039 -0.00048 -0.00072 -0.00000 0.00000 76 6S 0.00066 -0.00008 0.00014 -0.00000 0.00002 77 7PX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 78 7PY -0.00000 -0.00000 -0.00001 0.00000 0.00000 79 7PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 80 8PX -0.00001 0.00001 0.00009 0.00000 0.00000 81 8PY 0.00019 0.00001 0.00020 -0.00000 -0.00000 82 8PZ -0.00000 0.00000 -0.00000 0.00002 0.00000 83 9PX 0.00031 -0.00010 -0.00163 -0.00000 -0.00000 84 9PY -0.00451 -0.00003 -0.00305 0.00001 0.00000 85 9PZ 0.00001 -0.00001 0.00000 -0.00054 0.00000 86 10PX 0.00250 0.00011 -0.00380 -0.00002 -0.00001 87 10PY -0.02139 -0.00030 -0.00919 0.00003 0.00015 88 10PZ 0.00005 -0.00003 0.00002 -0.00242 0.00000 89 11XX -0.00000 0.00001 0.00015 0.00000 0.00000 90 11YY -0.00003 -0.00003 0.00005 -0.00000 0.00000 91 11ZZ 0.00000 0.00002 0.00012 0.00000 0.00000 92 11XY 0.00000 -0.00000 -0.00001 -0.00000 0.00000 93 11XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 94 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 95 12XX -0.00031 -0.00007 -0.00052 -0.00000 0.00000 96 12YY 0.00005 0.00004 0.00133 -0.00000 -0.00000 97 12ZZ -0.00008 -0.00010 0.00002 0.00000 0.00000 98 12XY -0.00020 -0.00002 0.00016 -0.00000 -0.00000 99 12XZ -0.00000 -0.00000 -0.00000 -0.00005 -0.00000 100 12YZ -0.00000 -0.00000 -0.00000 0.00007 0.00000 101 11 H 1S -0.00332 -0.00017 -0.00282 -0.00185 -0.00000 102 2S -0.00987 -0.00057 -0.00672 -0.00656 -0.00009 103 12 H 1S 0.03617 0.04320 0.00676 0.01492 0.00285 104 2S 0.01155 0.03963 0.00645 0.01323 0.00282 105 13 H 1S 0.03890 0.00124 0.00017 0.06294 -0.00086 106 2S 0.01430 0.00124 0.00021 0.05792 -0.00218 107 14 H 1S 0.03414 0.03833 0.02154 0.00416 0.00220 108 2S 0.00440 0.03540 0.02084 0.00367 0.00225 11 12 13 14 15 11 4YY 0.00101 12 4ZZ -0.00020 0.00166 13 4XY -0.00000 0.00000 0.00120 14 4XZ 0.00000 0.00000 -0.00000 0.00070 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 16 2 C 1S -0.00010 0.00000 -0.00002 -0.00000 -0.00002 17 2S 0.00215 -0.00024 0.00036 0.00002 0.00038 18 2PX 0.00032 -0.00003 0.00050 0.00001 0.00009 19 2PY 0.00152 -0.00063 0.00041 0.00007 0.00070 20 2PZ 0.00060 0.00004 0.00009 0.00004 0.00050 21 3S 0.00282 -0.00063 0.00015 0.00001 0.00019 22 3PX 0.00022 -0.00008 0.00035 0.00002 0.00002 23 3PY 0.00084 -0.00113 0.00007 0.00001 0.00009 24 3PZ 0.00034 -0.00022 0.00002 0.00003 0.00038 25 4XX -0.00001 -0.00000 0.00000 0.00000 -0.00002 26 4YY 0.00003 -0.00006 -0.00005 -0.00000 -0.00004 27 4ZZ -0.00005 0.00003 -0.00000 -0.00000 -0.00001 28 4XY -0.00002 0.00000 -0.00011 0.00001 0.00000 29 4XZ -0.00000 -0.00000 0.00001 0.00000 -0.00001 30 4YZ -0.00002 -0.00001 0.00000 -0.00001 -0.00004 31 3 C 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 32 2S 0.00000 -0.00000 0.00001 0.00000 0.00000 33 2PX 0.00001 -0.00000 0.00002 0.00000 0.00000 34 2PY 0.00000 -0.00000 0.00003 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 36 3S -0.00003 -0.00006 0.00010 0.00002 0.00002 37 3PX 0.00007 -0.00009 0.00007 0.00000 0.00003 38 3PY -0.00003 -0.00000 0.00011 0.00001 0.00001 39 3PZ -0.00000 -0.00000 0.00002 -0.00000 -0.00001 40 4XX 0.00000 -0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 42 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 43 4XY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 44 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 46 4 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 -0.00000 0.00000 -0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 -0.00000 -0.00000 -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 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 62 2S -0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 64 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 65 7 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 66 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 67 8 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 68 2S -0.00002 -0.00001 -0.00003 0.00000 -0.00000 69 9 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 70 2S -0.00003 0.00005 -0.00001 -0.00000 -0.00002 71 10 Br 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 3S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 74 4S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 75 5S 0.00000 -0.00000 0.00000 0.00000 0.00000 76 6S -0.00009 0.00001 -0.00001 0.00000 0.00000 77 7PX 0.00000 0.00000 0.00000 -0.00000 0.00000 78 7PY 0.00000 -0.00000 0.00000 0.00000 0.00000 79 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 80 8PX -0.00000 0.00000 -0.00000 0.00000 -0.00000 81 8PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 82 8PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 83 9PX 0.00001 -0.00000 0.00001 -0.00000 0.00000 84 9PY 0.00001 -0.00000 0.00003 0.00000 0.00000 85 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10PX 0.00012 -0.00004 0.00003 -0.00000 0.00000 87 10PY 0.00019 -0.00015 0.00032 0.00000 0.00000 88 10PZ 0.00000 -0.00000 -0.00000 0.00001 -0.00000 89 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 11ZZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 92 11XY 0.00000 0.00000 -0.00000 -0.00000 0.00000 93 11XZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 94 11YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 95 12XX 0.00001 -0.00000 0.00000 0.00000 0.00000 96 12YY 0.00003 -0.00000 0.00001 -0.00000 0.00000 97 12ZZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 98 12XY 0.00002 -0.00000 0.00001 0.00000 -0.00000 99 12XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 100 12YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 101 11 H 1S -0.00001 0.00004 0.00000 0.00001 0.00007 102 2S -0.00034 0.00067 -0.00001 0.00003 0.00022 103 12 H 1S -0.00081 -0.00040 0.00114 0.00240 0.00043 104 2S -0.00130 -0.00083 0.00025 0.00047 0.00009 105 13 H 1S -0.00092 0.00702 0.00000 0.00031 0.00011 106 2S -0.00212 0.00577 0.00000 0.00007 0.00003 107 14 H 1S -0.00003 -0.00081 0.00333 0.00061 0.00037 108 2S 0.00032 -0.00195 0.00072 0.00012 0.00007 16 17 18 19 20 16 2 C 1S 2.05348 17 2S -0.01376 0.33177 18 2PX 0.00000 0.00000 0.32845 19 2PY 0.00000 0.00000 0.00000 0.37492 20 2PZ 0.00000 0.00000 -0.00000 0.00000 0.43257 21 3S -0.03640 0.25410 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08429 0.00000 -0.00000 23 3PY 0.00000 0.00000 0.00000 0.08568 0.00000 24 3PZ 0.00000 0.00000 -0.00000 -0.00000 0.10081 25 4XX -0.00110 -0.00603 0.00000 0.00000 0.00000 26 4YY -0.00113 -0.00491 0.00000 0.00000 0.00000 27 4ZZ -0.00139 0.00009 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 -0.00017 -0.00078 -0.00019 -0.00030 32 2S -0.00017 0.00455 0.01539 0.00382 0.00593 33 2PX -0.00094 0.01963 0.02625 0.01191 0.01714 34 2PY -0.00015 0.00302 0.00958 -0.00051 0.00303 35 2PZ -0.00029 0.00614 0.01546 0.00351 0.00024 36 3S 0.00039 0.00048 0.01816 0.00409 0.00867 37 3PX -0.00094 0.01395 0.00631 0.00539 0.01094 38 3PY -0.00007 0.00146 0.00473 -0.00092 0.00167 39 3PZ -0.00040 0.00516 0.00904 0.00187 -0.00308 40 4XX -0.00004 0.00095 -0.00002 0.00053 0.00099 41 4YY 0.00000 -0.00017 -0.00040 -0.00004 -0.00002 42 4ZZ 0.00000 -0.00012 -0.00020 0.00002 -0.00020 43 4XY -0.00004 0.00075 0.00059 0.00005 0.00056 44 4XZ -0.00005 0.00090 0.00100 0.00048 -0.00002 45 4YZ -0.00001 0.00023 0.00049 -0.00000 -0.00000 46 4 C 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 47 2S 0.00000 -0.00002 -0.00005 -0.00008 0.00000 48 2PX 0.00000 -0.00006 -0.00007 -0.00013 -0.00001 49 2PY 0.00000 -0.00007 -0.00022 -0.00013 -0.00000 50 2PZ 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 51 3S 0.00003 -0.00056 -0.00076 -0.00161 0.00009 52 3PX 0.00007 -0.00104 -0.00038 -0.00072 -0.00017 53 3PY 0.00006 -0.00106 -0.00223 -0.00166 -0.00002 54 3PZ 0.00001 -0.00009 -0.00006 0.00007 -0.00021 55 4XX -0.00000 0.00000 0.00001 0.00001 0.00000 56 4YY -0.00000 -0.00000 0.00001 0.00000 0.00000 57 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 58 4XY -0.00000 0.00001 0.00002 0.00003 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 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00000 0.00008 0.00016 0.00014 0.00002 63 6 H 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 64 2S 0.00001 -0.00021 -0.00008 -0.00053 -0.00005 65 7 H 1S 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 66 2S 0.00000 -0.00014 -0.00029 -0.00016 0.00013 67 8 H 1S 0.00000 -0.00026 -0.00025 0.00001 -0.00006 68 2S 0.00024 -0.00417 -0.00572 0.00006 -0.00058 69 9 H 1S 0.00000 -0.00014 -0.00017 -0.00002 -0.00038 70 2S 0.00012 -0.00227 -0.00172 -0.00036 -0.00671 71 10 Br 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 3S -0.00000 0.00000 -0.00002 -0.00001 -0.00000 74 4S -0.00000 0.00002 -0.00011 -0.00006 -0.00001 75 5S -0.00000 -0.00044 0.00255 0.00128 0.00033 76 6S 0.00069 -0.00817 -0.00608 -0.00306 -0.00063 77 7PX -0.00000 0.00000 0.00000 0.00000 0.00000 78 7PY -0.00000 0.00000 0.00000 0.00000 0.00000 79 7PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 80 8PX 0.00000 -0.00005 -0.00042 -0.00023 -0.00004 81 8PY 0.00000 -0.00002 -0.00023 -0.00010 -0.00002 82 8PZ 0.00000 -0.00000 -0.00003 -0.00001 0.00001 83 9PX -0.00008 0.00318 0.01594 0.00947 0.00151 84 9PY -0.00004 0.00156 0.00939 0.00321 0.00069 85 9PZ -0.00000 0.00021 0.00114 0.00056 -0.00060 86 10PX -0.00034 0.00384 0.01677 0.01229 0.00212 87 10PY -0.00014 0.00179 0.01217 0.00079 0.00092 88 10PZ 0.00000 0.00033 0.00151 0.00072 -0.00457 89 11XX 0.00000 -0.00002 0.00005 -0.00002 0.00000 90 11YY 0.00000 -0.00000 0.00002 0.00003 0.00000 91 11ZZ -0.00000 0.00000 0.00003 0.00002 0.00000 92 11XY 0.00000 -0.00003 -0.00005 -0.00001 -0.00001 93 11XZ 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 94 11YZ 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 95 12XX -0.00014 0.00226 0.00180 0.00439 0.00091 96 12YY -0.00003 0.00052 0.00271 -0.00008 0.00036 97 12ZZ -0.00000 -0.00005 0.00021 0.00013 0.00007 98 12XY -0.00015 0.00248 0.00354 0.00060 0.00051 99 12XZ -0.00002 0.00026 0.00046 0.00044 0.00078 100 12YZ -0.00001 0.00013 0.00042 0.00005 0.00034 101 11 H 1S -0.00187 0.03039 0.00050 0.00107 0.10000 102 2S -0.00050 0.00860 0.00027 0.00055 0.05866 103 12 H 1S 0.00000 -0.00012 -0.00013 -0.00037 -0.00000 104 2S 0.00011 -0.00187 -0.00243 -0.00481 -0.00007 105 13 H 1S 0.00000 -0.00012 -0.00001 -0.00026 -0.00026 106 2S 0.00010 -0.00199 -0.00024 -0.00308 -0.00482 107 14 H 1S 0.00000 -0.00021 0.00003 -0.00033 -0.00000 108 2S 0.00019 -0.00352 -0.00012 -0.00571 -0.00004 21 22 23 24 25 21 3S 0.32848 22 3PX 0.00000 0.07217 23 3PY 0.00000 -0.00000 0.06584 24 3PZ 0.00000 -0.00000 -0.00000 0.07612 25 4XX -0.00441 0.00000 0.00000 0.00000 0.00177 26 4YY -0.00420 0.00000 0.00000 0.00000 0.00002 27 4ZZ 0.00148 0.00000 0.00000 0.00000 -0.00026 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 0.00024 -0.00072 -0.00011 -0.00036 -0.00005 32 2S 0.00187 0.01058 0.00190 0.00432 0.00105 33 2PX 0.02334 0.00569 0.00596 0.00997 -0.00088 34 2PY 0.00228 0.00432 -0.00020 0.00102 0.00087 35 2PZ 0.00777 0.01044 0.00175 -0.00264 0.00113 36 3S -0.01708 0.00992 0.00113 0.00564 0.00236 37 3PX 0.01535 -0.00169 0.00334 0.00809 -0.00060 38 3PY -0.00077 0.00211 -0.00010 0.00036 0.00074 39 3PZ 0.00657 0.00803 0.00091 -0.00427 0.00096 40 4XX 0.00185 -0.00000 0.00041 0.00071 0.00007 41 4YY -0.00059 -0.00025 -0.00032 -0.00014 0.00001 42 4ZZ -0.00048 -0.00047 -0.00001 -0.00052 -0.00012 43 4XY 0.00046 0.00007 0.00005 0.00015 -0.00010 44 4XZ 0.00053 0.00011 0.00010 0.00002 -0.00003 45 4YZ 0.00013 0.00012 0.00002 0.00001 0.00000 46 4 C 1S 0.00003 0.00003 0.00007 -0.00000 -0.00000 47 2S -0.00068 -0.00040 -0.00082 0.00003 0.00000 48 2PX -0.00218 -0.00053 -0.00115 -0.00023 0.00000 49 2PY -0.00070 -0.00114 -0.00020 0.00005 -0.00000 50 2PZ -0.00022 -0.00011 0.00007 -0.00023 0.00000 51 3S -0.00299 -0.00153 -0.00322 0.00020 0.00000 52 3PX -0.00618 -0.00066 -0.00160 -0.00054 0.00003 53 3PY -0.00206 -0.00249 -0.00076 0.00010 -0.00013 54 3PZ -0.00063 -0.00024 0.00025 -0.00081 0.00000 55 4XX 0.00016 0.00009 0.00010 0.00001 -0.00000 56 4YY -0.00006 0.00003 -0.00004 -0.00001 0.00000 57 4ZZ -0.00004 -0.00007 -0.00001 0.00000 -0.00000 58 4XY 0.00014 0.00008 0.00011 0.00002 -0.00000 59 4XZ 0.00001 0.00001 0.00001 -0.00000 0.00000 60 4YZ 0.00001 0.00002 0.00001 -0.00001 0.00000 61 5 H 1S 0.00010 0.00010 0.00004 0.00002 -0.00000 62 2S 0.00149 0.00115 0.00076 0.00018 -0.00000 63 6 H 1S -0.00035 -0.00004 -0.00047 -0.00010 0.00000 64 2S -0.00228 -0.00018 -0.00203 -0.00042 0.00001 65 7 H 1S -0.00039 -0.00033 0.00002 -0.00010 -0.00000 66 2S -0.00204 -0.00139 0.00012 0.00002 -0.00004 67 8 H 1S -0.00350 -0.00227 0.00015 -0.00075 0.00017 68 2S -0.01087 -0.00923 0.00015 -0.00141 0.00097 69 9 H 1S -0.00246 -0.00222 -0.00030 -0.00205 -0.00002 70 2S -0.00736 -0.00402 -0.00082 -0.00931 -0.00050 71 10 Br 1S 0.00001 -0.00000 -0.00000 0.00000 0.00000 72 2S -0.00034 0.00012 0.00007 -0.00003 -0.00000 73 3S 0.00086 -0.00014 -0.00009 0.00004 0.00000 74 4S 0.00288 -0.00025 -0.00019 0.00011 -0.00000 75 5S -0.00425 0.00128 0.00070 0.00068 0.00036 76 6S -0.02786 -0.01694 -0.00919 -0.00153 0.00027 77 7PX 0.00003 0.00003 0.00003 0.00001 0.00000 78 7PY 0.00002 0.00003 0.00000 0.00000 0.00000 79 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000 80 8PX -0.00114 -0.00139 -0.00145 -0.00028 -0.00000 81 8PY -0.00047 -0.00143 -0.00010 -0.00010 -0.00002 82 8PZ 0.00001 -0.00033 -0.00017 -0.00010 -0.00000 83 9PX 0.01492 0.01486 0.01756 0.00317 0.00016 84 9PY 0.00509 0.01724 0.00060 0.00096 0.00122 85 9PZ -0.00028 0.00418 0.00216 0.00155 0.00018 86 10PX 0.02020 0.00916 0.01926 0.00371 0.00013 87 10PY 0.00505 0.01890 -0.00155 0.00097 0.00281 88 10PZ -0.00160 0.00550 0.00285 0.00212 0.00045 89 11XX -0.00141 0.00016 -0.00045 -0.00014 -0.00000 90 11YY -0.00074 -0.00004 0.00039 -0.00006 -0.00000 91 11ZZ -0.00042 0.00043 0.00031 0.00002 -0.00000 92 11XY -0.00019 -0.00014 -0.00002 -0.00003 0.00001 93 11XZ -0.00002 -0.00002 -0.00004 -0.00006 0.00000 94 11YZ -0.00001 -0.00004 0.00000 -0.00004 0.00000 95 12XX 0.00365 0.00184 0.00457 0.00090 0.00012 96 12YY 0.00015 0.00363 -0.00006 0.00037 0.00008 97 12ZZ -0.00086 0.00060 0.00043 -0.00001 -0.00001 98 12XY 0.00300 0.00155 0.00006 0.00035 0.00014 99 12XZ 0.00034 0.00021 0.00029 0.00095 0.00000 100 12YZ 0.00015 0.00028 0.00000 0.00043 0.00001 101 11 H 1S 0.04375 0.00052 0.00041 0.05626 -0.00120 102 2S 0.01522 0.00054 0.00021 0.05088 -0.00280 103 12 H 1S -0.00194 -0.00059 -0.00172 -0.00004 0.00002 104 2S -0.00597 -0.00298 -0.00553 -0.00010 0.00036 105 13 H 1S -0.00135 -0.00023 -0.00302 -0.00162 -0.00000 106 2S -0.00354 -0.00074 -0.00622 -0.00741 -0.00016 107 14 H 1S -0.00229 0.00027 -0.00249 -0.00002 -0.00000 108 2S -0.00716 -0.00032 -0.00821 -0.00003 0.00019 26 27 28 29 30 26 4YY 0.00158 27 4ZZ -0.00030 0.00220 28 4XY -0.00000 -0.00000 0.00135 29 4XZ 0.00000 0.00000 -0.00000 0.00065 30 4YZ -0.00000 0.00000 0.00000 0.00000 0.00063 31 3 C 1S 0.00000 0.00000 -0.00003 -0.00005 -0.00001 32 2S -0.00020 -0.00022 0.00060 0.00083 0.00021 33 2PX -0.00044 -0.00009 0.00078 0.00095 0.00049 34 2PY -0.00004 -0.00004 0.00009 0.00042 0.00001 35 2PZ -0.00002 -0.00022 0.00044 -0.00005 -0.00001 36 3S -0.00061 -0.00093 0.00037 0.00055 0.00012 37 3PX -0.00026 -0.00039 0.00009 0.00011 0.00013 38 3PY -0.00036 -0.00008 0.00019 0.00013 0.00005 39 3PZ -0.00015 -0.00064 0.00013 0.00007 0.00001 40 4XX -0.00002 -0.00008 -0.00005 -0.00001 0.00000 41 4YY 0.00001 -0.00003 -0.00000 -0.00003 0.00000 42 4ZZ -0.00002 0.00003 -0.00000 0.00000 0.00000 43 4XY -0.00000 -0.00002 -0.00000 0.00002 -0.00000 44 4XZ -0.00004 0.00000 0.00002 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 0.00001 -0.00000 0.00001 -0.00000 -0.00000 48 2PX 0.00002 -0.00000 0.00001 -0.00000 -0.00000 49 2PY 0.00003 -0.00000 0.00004 -0.00000 0.00000 50 2PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 51 3S 0.00016 -0.00007 0.00006 -0.00000 -0.00001 52 3PX 0.00013 -0.00001 0.00004 -0.00000 -0.00000 53 3PY 0.00036 -0.00013 0.00013 -0.00001 -0.00000 54 3PZ 0.00000 0.00000 -0.00001 -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 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 62 2S -0.00001 0.00000 -0.00000 0.00000 0.00000 63 6 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 64 2S 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 65 7 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 66 2S -0.00001 0.00004 -0.00001 -0.00000 0.00000 67 8 H 1S -0.00000 -0.00001 0.00001 0.00000 0.00000 68 2S -0.00004 -0.00018 0.00004 -0.00005 0.00000 69 9 H 1S -0.00000 0.00009 -0.00000 0.00004 0.00001 70 2S -0.00018 0.00114 -0.00001 0.00006 0.00002 71 10 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 73 3S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 74 4S 0.00000 0.00000 -0.00001 -0.00000 -0.00000 75 5S 0.00007 -0.00007 0.00039 0.00004 0.00002 76 6S 0.00011 0.00002 0.00002 0.00001 0.00000 77 7PX 0.00000 -0.00000 0.00000 0.00000 0.00000 78 7PY -0.00000 -0.00000 0.00000 0.00000 0.00000 79 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8PX -0.00001 0.00000 -0.00003 -0.00000 -0.00000 81 8PY 0.00000 0.00000 -0.00001 -0.00000 -0.00000 82 8PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 83 9PX 0.00057 -0.00018 0.00126 0.00016 0.00010 84 9PY -0.00025 -0.00006 0.00029 0.00011 0.00003 85 9PZ 0.00007 -0.00000 0.00012 0.00019 0.00008 86 10PX 0.00196 -0.00095 0.00066 0.00009 0.00008 87 10PY -0.00110 -0.00024 0.00004 0.00008 0.00000 88 10PZ 0.00025 -0.00029 0.00009 0.00057 0.00023 89 11XX -0.00000 -0.00000 0.00001 0.00000 -0.00000 90 11YY -0.00000 -0.00000 0.00000 -0.00000 0.00000 91 11ZZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 92 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 11XZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 94 11YZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 95 12XX -0.00001 -0.00014 0.00023 0.00001 0.00004 96 12YY 0.00001 -0.00008 0.00003 0.00002 -0.00000 97 12ZZ -0.00001 0.00000 0.00002 -0.00000 0.00000 98 12XY 0.00000 -0.00008 0.00011 0.00003 0.00001 99 12XZ -0.00002 0.00001 0.00004 -0.00001 0.00001 100 12YZ -0.00000 0.00000 0.00001 -0.00000 0.00000 101 11 H 1S -0.00122 0.00811 -0.00000 0.00012 0.00017 102 2S -0.00273 0.00700 -0.00000 0.00003 0.00003 103 12 H 1S 0.00002 -0.00000 0.00007 0.00000 0.00000 104 2S -0.00013 -0.00011 0.00024 0.00001 0.00002 105 13 H 1S -0.00001 0.00004 0.00000 0.00001 0.00007 106 2S -0.00043 0.00078 0.00000 0.00004 0.00025 107 14 H 1S 0.00010 -0.00000 0.00004 0.00000 -0.00000 108 2S 0.00035 -0.00010 0.00017 0.00000 -0.00001 31 32 33 34 35 31 3 C 1S 2.05102 32 2S -0.01190 0.30695 33 2PX 0.00000 0.00000 0.38540 34 2PY 0.00000 0.00000 -0.00000 0.39483 35 2PZ 0.00000 0.00000 0.00000 -0.00000 0.40264 36 3S -0.03408 0.23046 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09402 -0.00000 0.00000 38 3PY 0.00000 0.00000 -0.00000 0.09784 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00000 0.10239 40 4XX -0.00128 -0.00282 0.00000 0.00000 0.00000 41 4YY -0.00127 -0.00304 0.00000 0.00000 0.00000 42 4ZZ -0.00140 -0.00075 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 -0.00016 -0.00008 -0.00106 -0.00012 47 2S -0.00016 0.00423 0.00149 0.02099 0.00248 48 2PX -0.00011 0.00211 -0.00041 0.00659 0.00080 49 2PY -0.00105 0.02186 0.00617 0.05400 0.00802 50 2PZ -0.00011 0.00228 0.00067 0.00770 -0.00081 51 3S 0.00012 0.00316 0.00122 0.02696 0.00341 52 3PX -0.00016 0.00189 -0.00139 0.00378 0.00039 53 3PY -0.00135 0.01807 0.00422 0.02054 0.00459 54 3PZ -0.00015 0.00204 0.00038 0.00464 -0.00231 55 4XX 0.00000 -0.00024 0.00002 -0.00054 -0.00001 56 4YY -0.00008 0.00179 0.00068 0.00036 0.00071 57 4ZZ 0.00000 -0.00023 -0.00008 -0.00041 0.00002 58 4XY -0.00002 0.00037 0.00042 0.00080 0.00009 59 4XZ -0.00000 0.00004 0.00002 0.00012 0.00004 60 4YZ -0.00002 0.00043 0.00011 0.00075 0.00030 61 5 H 1S 0.00000 -0.00013 -0.00016 -0.00027 -0.00000 62 2S 0.00014 -0.00227 -0.00241 -0.00394 -0.00001 63 6 H 1S 0.00000 -0.00012 -0.00002 -0.00047 0.00000 64 2S 0.00012 -0.00227 -0.00059 -0.00686 -0.00001 65 7 H 1S 0.00000 -0.00012 -0.00005 -0.00017 -0.00027 66 2S 0.00011 -0.00205 -0.00058 -0.00236 -0.00461 67 8 H 1S -0.00163 0.02639 0.05430 0.03932 0.00342 68 2S -0.00035 0.00732 0.03536 0.02398 0.00222 69 9 H 1S -0.00170 0.02750 0.00267 -0.00001 0.09501 70 2S -0.00054 0.00936 0.00156 -0.00002 0.05912 71 10 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 72 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 73 3S -0.00000 0.00000 0.00000 0.00000 -0.00000 74 4S -0.00000 0.00000 0.00000 0.00000 -0.00000 75 5S 0.00000 -0.00001 -0.00006 -0.00000 0.00000 76 6S 0.00000 0.00009 -0.00040 -0.00004 0.00000 77 7PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 78 7PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 79 7PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 80 8PX -0.00000 0.00000 0.00000 0.00000 0.00000 81 8PY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 82 8PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 83 9PX 0.00000 -0.00008 -0.00038 -0.00001 -0.00001 84 9PY -0.00000 0.00000 -0.00002 0.00000 0.00000 85 9PZ 0.00000 -0.00000 -0.00001 0.00000 -0.00000 86 10PX 0.00015 -0.00256 -0.00704 -0.00025 -0.00009 87 10PY -0.00001 0.00011 -0.00019 0.00010 0.00003 88 10PZ 0.00001 -0.00016 -0.00023 0.00003 -0.00001 89 11XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 90 11YY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 91 11ZZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 92 11XY -0.00000 0.00000 -0.00000 0.00000 0.00000 93 11XZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 94 11YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 95 12XX -0.00000 -0.00001 0.00023 -0.00002 0.00003 96 12YY 0.00000 -0.00001 -0.00004 0.00000 0.00000 97 12ZZ 0.00000 -0.00000 -0.00002 -0.00000 0.00000 98 12XY 0.00000 -0.00001 -0.00002 0.00000 0.00000 99 12XZ -0.00000 0.00001 0.00004 0.00000 0.00000 100 12YZ -0.00000 0.00000 0.00001 0.00000 -0.00000 101 11 H 1S 0.00000 -0.00014 -0.00014 -0.00003 -0.00039 102 2S 0.00014 -0.00238 -0.00162 -0.00029 -0.00638 103 12 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00000 0.00008 0.00017 0.00017 0.00002 105 13 H 1S 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 106 2S 0.00001 -0.00017 -0.00032 -0.00015 0.00016 107 14 H 1S 0.00000 -0.00000 0.00000 -0.00001 -0.00000 108 2S 0.00000 -0.00006 -0.00008 -0.00007 -0.00002 36 37 38 39 40 36 3S 0.29914 37 3PX 0.00000 0.07346 38 3PY 0.00000 -0.00000 0.07955 39 3PZ 0.00000 0.00000 0.00000 0.08267 40 4XX -0.00194 0.00000 0.00000 0.00000 0.00098 41 4YY -0.00231 0.00000 0.00000 0.00000 0.00006 42 4ZZ 0.00048 0.00000 0.00000 0.00000 -0.00019 43 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 45 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 46 4 C 1S 0.00007 -0.00007 -0.00143 -0.00023 0.00000 47 2S 0.00244 0.00107 0.01788 0.00251 -0.00021 48 2PX 0.00329 -0.00020 0.00238 0.00056 0.00002 49 2PY 0.02078 0.00350 0.01909 0.00414 -0.00051 50 2PZ 0.00217 0.00051 0.00516 -0.00173 0.00001 51 3S -0.00429 0.00053 0.02215 0.00365 -0.00074 52 3PX 0.00342 -0.00111 0.00151 0.00037 -0.00022 53 3PY 0.01338 0.00307 0.00525 0.00276 -0.00081 54 3PZ 0.00177 0.00040 0.00409 -0.00352 0.00001 55 4XX -0.00079 -0.00013 -0.00073 -0.00002 0.00001 56 4YY 0.00250 0.00043 0.00018 0.00047 -0.00001 57 4ZZ -0.00071 -0.00014 -0.00071 -0.00030 -0.00000 58 4XY 0.00015 0.00032 0.00015 0.00001 -0.00000 59 4XZ 0.00003 0.00002 0.00001 0.00004 0.00000 60 4YZ 0.00022 0.00002 0.00010 0.00029 -0.00002 61 5 H 1S -0.00236 -0.00075 -0.00092 0.00000 0.00002 62 2S -0.00733 -0.00338 -0.00444 0.00000 0.00038 63 6 H 1S -0.00092 -0.00002 -0.00484 0.00005 -0.00000 64 2S -0.00440 -0.00088 -0.01401 0.00003 0.00001 65 7 H 1S -0.00167 -0.00049 -0.00198 -0.00190 -0.00000 66 2S -0.00523 -0.00124 -0.00510 -0.00843 -0.00010 67 8 H 1S 0.03644 0.03383 0.02582 0.00229 0.00139 68 2S 0.00897 0.03420 0.02354 0.00228 0.00198 69 9 H 1S 0.03898 0.00182 0.00003 0.06015 -0.00093 70 2S 0.01328 0.00161 -0.00001 0.05760 -0.00228 71 10 Br 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 72 2S -0.00000 0.00005 -0.00000 -0.00000 0.00000 73 3S 0.00001 -0.00007 0.00000 0.00000 -0.00000 74 4S 0.00002 -0.00020 0.00001 0.00000 -0.00000 75 5S -0.00034 -0.00093 -0.00005 0.00003 0.00000 76 6S 0.00101 -0.00012 -0.00024 0.00011 -0.00009 77 7PX -0.00000 -0.00001 -0.00000 -0.00000 0.00000 78 7PY -0.00000 -0.00000 0.00000 0.00000 0.00000 79 7PZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 80 8PX 0.00015 0.00029 -0.00001 0.00001 -0.00000 81 8PY -0.00001 0.00002 -0.00000 -0.00000 -0.00000 82 8PZ 0.00001 0.00000 -0.00001 0.00001 0.00000 83 9PX -0.00360 -0.00484 0.00030 -0.00034 0.00004 84 9PY 0.00028 -0.00035 0.00007 0.00007 0.00000 85 9PZ -0.00030 -0.00009 0.00012 -0.00033 -0.00000 86 10PX -0.01658 -0.01425 0.00066 -0.00091 0.00066 87 10PY 0.00173 -0.00071 0.00061 0.00026 0.00005 88 10PZ -0.00165 -0.00047 0.00040 -0.00145 -0.00000 89 11XX -0.00001 0.00005 -0.00002 0.00000 0.00000 90 11YY -0.00000 0.00013 0.00000 -0.00000 0.00000 91 11ZZ -0.00000 0.00011 0.00000 -0.00000 0.00000 92 11XY 0.00000 0.00000 0.00000 -0.00000 -0.00000 93 11XZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 94 11YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 95 12XX -0.00036 0.00102 0.00002 0.00005 0.00006 96 12YY -0.00011 -0.00025 -0.00000 0.00001 0.00000 97 12ZZ -0.00008 -0.00003 -0.00001 -0.00000 0.00000 98 12XY -0.00012 -0.00015 -0.00002 -0.00000 0.00001 99 12XZ 0.00005 0.00013 0.00000 -0.00003 -0.00000 100 12YZ 0.00000 0.00002 0.00000 -0.00002 -0.00000 101 11 H 1S -0.00319 -0.00214 -0.00032 -0.00265 -0.00001 102 2S -0.01000 -0.00413 -0.00068 -0.01069 -0.00034 103 12 H 1S 0.00009 0.00009 0.00004 0.00002 0.00000 104 2S 0.00155 0.00115 0.00090 0.00019 0.00000 105 13 H 1S -0.00047 -0.00048 0.00012 -0.00002 -0.00000 106 2S -0.00275 -0.00187 0.00021 0.00037 -0.00003 107 14 H 1S -0.00029 0.00007 -0.00050 -0.00008 -0.00000 108 2S -0.00097 -0.00004 -0.00078 -0.00011 0.00000 41 42 43 44 45 41 4YY 0.00117 42 4ZZ -0.00025 0.00202 43 4XY -0.00000 0.00000 0.00161 44 4XZ 0.00000 0.00000 -0.00000 0.00056 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00050 46 4 C 1S -0.00008 0.00000 -0.00002 -0.00000 -0.00002 47 2S 0.00179 -0.00024 0.00040 0.00004 0.00043 48 2PX 0.00066 -0.00007 0.00049 0.00001 0.00012 49 2PY 0.00016 -0.00036 0.00065 0.00016 0.00080 50 2PZ 0.00072 0.00002 0.00012 0.00005 0.00033 51 3S 0.00270 -0.00086 0.00026 0.00002 0.00025 52 3PX 0.00045 -0.00008 0.00047 0.00001 0.00003 53 3PY 0.00024 -0.00062 0.00011 0.00005 0.00013 54 3PZ 0.00052 -0.00029 0.00003 0.00006 0.00034 55 4XX 0.00001 -0.00001 -0.00000 0.00000 -0.00002 56 4YY 0.00008 -0.00007 -0.00009 0.00000 -0.00003 57 4ZZ -0.00007 0.00002 0.00001 -0.00000 -0.00001 58 4XY -0.00008 0.00001 -0.00007 0.00000 0.00000 59 4XZ -0.00001 -0.00000 0.00001 0.00000 -0.00001 60 4YZ -0.00003 -0.00001 -0.00000 -0.00001 -0.00002 61 5 H 1S 0.00001 -0.00000 0.00007 0.00000 0.00000 62 2S -0.00011 -0.00011 0.00026 0.00000 0.00001 63 6 H 1S 0.00009 -0.00000 0.00002 0.00000 -0.00000 64 2S 0.00059 -0.00019 0.00013 0.00000 -0.00002 65 7 H 1S -0.00001 0.00004 0.00001 0.00001 0.00006 66 2S -0.00041 0.00075 0.00001 0.00006 0.00020 67 8 H 1S 0.00078 -0.00092 0.00418 0.00029 0.00025 68 2S 0.00147 -0.00251 0.00091 0.00005 0.00005 69 9 H 1S -0.00103 0.00747 -0.00000 0.00041 0.00002 70 2S -0.00258 0.00678 0.00000 0.00008 0.00000 71 10 Br 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 73 3S -0.00000 0.00000 -0.00000 0.00000 0.00000 74 4S -0.00000 0.00000 -0.00000 0.00000 0.00000 75 5S 0.00000 -0.00000 0.00000 -0.00000 0.00000 76 6S 0.00002 0.00001 0.00001 -0.00000 -0.00000 77 7PX 0.00000 -0.00000 0.00000 -0.00000 0.00000 78 7PY -0.00000 0.00000 0.00000 0.00000 0.00000 79 7PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 80 8PX 0.00000 0.00000 -0.00000 0.00000 -0.00000 81 8PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 82 8PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 83 9PX -0.00000 -0.00000 0.00001 -0.00000 0.00000 84 9PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 85 9PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 86 10PX -0.00003 -0.00025 0.00014 -0.00002 0.00000 87 10PY -0.00000 -0.00001 -0.00002 0.00000 -0.00000 88 10PZ -0.00000 0.00000 0.00000 0.00001 0.00000 89 11XX 0.00000 0.00000 0.00000 -0.00000 -0.00000 90 11YY -0.00000 0.00000 0.00000 0.00000 -0.00000 91 11ZZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 92 11XY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 93 11XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 94 11YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 95 12XX -0.00000 -0.00001 0.00000 0.00000 -0.00000 96 12YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 97 12ZZ -0.00000 0.00000 0.00000 0.00000 0.00000 98 12XY -0.00000 -0.00000 0.00000 0.00000 -0.00000 99 12XZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 100 12YZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 101 11 H 1S -0.00000 0.00008 -0.00000 0.00003 0.00001 102 2S -0.00017 0.00098 -0.00002 0.00003 0.00000 103 12 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 104 2S -0.00001 0.00000 -0.00000 0.00000 0.00000 105 13 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 106 2S -0.00002 0.00005 -0.00002 -0.00000 0.00000 107 14 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 108 2S 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 46 47 48 49 50 46 4 C 1S 2.05062 47 2S -0.01159 0.29933 48 2PX 0.00000 0.00000 0.40505 49 2PY 0.00000 0.00000 -0.00000 0.38361 50 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.40050 51 3S -0.03298 0.22624 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10933 -0.00000 -0.00000 53 3PY 0.00000 0.00000 -0.00000 0.10310 -0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00000 0.10689 55 4XX -0.00147 0.00012 0.00000 0.00000 0.00000 56 4YY -0.00131 -0.00299 0.00000 0.00000 0.00000 57 4ZZ -0.00146 -0.00016 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 H 1S -0.00170 0.02780 0.06658 0.00765 0.02289 62 2S -0.00076 0.01238 0.04163 0.00478 0.01422 63 6 H 1S -0.00172 0.02764 0.05128 0.04243 0.00352 64 2S -0.00061 0.01102 0.03033 0.02530 0.00217 65 7 H 1S -0.00169 0.02726 0.00350 -0.00002 0.09303 66 2S -0.00067 0.01134 0.00220 -0.00001 0.05840 67 8 H 1S 0.00000 -0.00014 -0.00003 -0.00045 -0.00000 68 2S 0.00014 -0.00220 -0.00040 -0.00639 -0.00000 69 9 H 1S 0.00000 -0.00013 -0.00003 -0.00017 -0.00028 70 2S 0.00013 -0.00206 -0.00059 -0.00234 -0.00429 71 10 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 72 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 73 3S 0.00000 0.00000 0.00000 -0.00000 0.00000 74 4S -0.00000 0.00000 0.00000 -0.00000 0.00000 75 5S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 76 6S -0.00000 0.00003 0.00023 -0.00002 0.00000 77 7PX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 78 7PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 79 7PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 80 8PX -0.00000 0.00000 0.00000 0.00000 0.00000 81 8PY -0.00000 0.00000 0.00000 -0.00000 0.00000 82 8PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 83 9PX 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 84 9PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 85 9PZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 86 10PX 0.00002 -0.00040 -0.00047 -0.00004 -0.00001 87 10PY 0.00000 -0.00008 -0.00028 -0.00005 -0.00000 88 10PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 89 11XX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 90 11YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 91 11ZZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 92 11XY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 93 11XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 94 11YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 95 12XX 0.00000 -0.00001 -0.00004 -0.00000 0.00000 96 12YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 97 12ZZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 98 12XY -0.00000 0.00000 0.00002 -0.00000 0.00000 99 12XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 100 12YZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 101 11 H 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 102 2S 0.00001 -0.00019 -0.00014 -0.00039 0.00033 103 12 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 104 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 105 13 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 107 14 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 108 2S -0.00000 -0.00000 0.00000 -0.00000 0.00000 51 52 53 54 55 51 3S 0.27727 52 3PX 0.00000 0.09174 53 3PY 0.00000 -0.00000 0.08919 54 3PZ 0.00000 0.00000 -0.00000 0.08862 55 4XX 0.00059 0.00000 0.00000 0.00000 0.00096 56 4YY -0.00187 0.00000 0.00000 0.00000 0.00001 57 4ZZ 0.00051 0.00000 0.00000 0.00000 -0.00012 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 H 1S 0.03310 0.04429 0.00524 0.01463 0.00315 62 2S 0.01067 0.04324 0.00499 0.01413 0.00317 63 6 H 1S 0.03757 0.03474 0.02898 0.00249 0.00130 64 2S 0.01415 0.03199 0.02563 0.00233 0.00133 65 7 H 1S 0.03592 0.00228 -0.00003 0.06183 -0.00083 66 2S 0.01451 0.00220 -0.00004 0.06056 -0.00210 67 8 H 1S -0.00252 -0.00019 -0.00389 -0.00006 -0.00000 68 2S -0.00810 -0.00080 -0.01177 -0.00006 0.00000 69 9 H 1S -0.00223 -0.00021 -0.00178 -0.00229 -0.00000 70 2S -0.00708 -0.00091 -0.00452 -0.00831 -0.00010 71 10 Br 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 72 2S -0.00000 -0.00000 0.00000 -0.00000 0.00000 73 3S 0.00000 0.00001 -0.00001 0.00000 -0.00000 74 4S 0.00001 0.00002 -0.00002 0.00000 -0.00000 75 5S -0.00007 -0.00030 0.00004 -0.00000 0.00000 76 6S 0.00013 0.00124 -0.00009 0.00002 -0.00000 77 7PX -0.00000 -0.00000 -0.00000 0.00000 0.00000 78 7PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 79 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8PX 0.00001 0.00003 -0.00001 0.00000 -0.00000 81 8PY 0.00000 0.00001 0.00000 0.00000 -0.00000 82 8PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 83 9PX -0.00060 -0.00078 0.00021 -0.00004 0.00000 84 9PY -0.00011 -0.00019 -0.00008 -0.00000 0.00000 85 9PZ 0.00002 0.00003 0.00000 0.00002 0.00000 86 10PX -0.00421 -0.00237 0.00097 -0.00015 0.00006 87 10PY -0.00089 -0.00104 -0.00106 -0.00002 0.00002 88 10PZ 0.00015 0.00014 0.00001 0.00020 0.00000 89 11XX -0.00000 -0.00001 0.00001 -0.00000 0.00000 90 11YY -0.00000 -0.00001 0.00001 -0.00000 0.00000 91 11ZZ -0.00000 -0.00000 0.00001 -0.00000 0.00000 92 11XY -0.00000 -0.00000 0.00000 0.00000 0.00000 93 11XZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 94 11YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 95 12XX -0.00020 -0.00041 0.00007 -0.00001 0.00000 96 12YY -0.00001 -0.00009 0.00001 -0.00000 -0.00000 97 12ZZ -0.00003 -0.00011 0.00002 -0.00000 0.00000 98 12XY 0.00002 0.00013 0.00001 0.00000 -0.00000 99 12XZ -0.00000 0.00000 -0.00000 0.00001 -0.00000 100 12YZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 101 11 H 1S -0.00038 0.00007 -0.00038 -0.00015 0.00000 102 2S -0.00192 0.00016 -0.00123 0.00071 -0.00002 103 12 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 104 2S -0.00003 -0.00002 -0.00009 0.00000 0.00000 105 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 106 2S -0.00002 0.00003 0.00001 0.00000 -0.00000 107 14 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 108 2S 0.00003 0.00002 -0.00009 0.00000 -0.00000 56 57 58 59 60 56 4YY 0.00107 57 4ZZ -0.00022 0.00167 58 4XY -0.00000 0.00000 0.00130 59 4XZ 0.00000 0.00000 -0.00000 0.00071 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00041 61 5 H 1S -0.00087 -0.00041 0.00095 0.00250 0.00036 62 2S -0.00163 -0.00081 0.00022 0.00052 0.00007 63 6 H 1S 0.00087 -0.00087 0.00386 0.00025 0.00027 64 2S 0.00148 -0.00218 0.00080 0.00005 0.00005 65 7 H 1S -0.00096 0.00693 0.00000 0.00058 0.00001 66 2S -0.00239 0.00600 0.00000 0.00013 0.00000 67 8 H 1S 0.00010 -0.00000 0.00003 0.00000 -0.00000 68 2S 0.00056 -0.00018 0.00014 0.00000 -0.00002 69 9 H 1S -0.00001 0.00005 0.00000 0.00001 0.00006 70 2S -0.00038 0.00073 0.00001 0.00006 0.00019 71 10 Br 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 72 2S 0.00000 -0.00000 0.00000 -0.00000 0.00000 73 3S -0.00000 0.00000 -0.00000 0.00000 -0.00000 74 4S -0.00000 0.00000 -0.00000 0.00000 -0.00000 75 5S -0.00000 0.00000 0.00000 -0.00000 -0.00000 76 6S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 77 7PX -0.00000 0.00000 0.00000 -0.00000 -0.00000 78 7PY -0.00000 0.00000 0.00000 -0.00000 0.00000 79 7PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 80 8PX 0.00000 -0.00000 0.00000 0.00000 -0.00000 81 8PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 82 8PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 83 9PX -0.00000 0.00000 -0.00000 -0.00000 0.00000 84 9PY -0.00000 0.00000 0.00000 -0.00000 0.00000 85 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 86 10PX -0.00001 -0.00000 -0.00002 -0.00000 0.00000 87 10PY -0.00001 0.00000 -0.00000 -0.00000 -0.00000 88 10PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 89 11XX -0.00000 -0.00000 0.00000 -0.00000 0.00000 90 11YY 0.00000 -0.00000 0.00000 -0.00000 0.00000 91 11ZZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 92 11XY -0.00000 0.00000 0.00000 -0.00000 0.00000 93 11XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 94 11YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 95 12XX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 96 12YY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 97 12ZZ -0.00000 0.00000 0.00000 0.00000 -0.00000 98 12XY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 99 12XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 100 12YZ -0.00000 0.00000 0.00000 -0.00000 0.00000 101 11 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 102 2S -0.00004 0.00006 -0.00001 -0.00000 -0.00001 103 12 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 104 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 105 13 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 106 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 107 14 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 108 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 61 62 63 64 65 61 5 H 1S 0.21151 62 2S 0.10637 0.13645 63 6 H 1S -0.00042 -0.00617 0.21081 64 2S -0.00588 -0.01575 0.10233 0.13302 65 7 H 1S -0.00041 -0.00611 -0.00043 -0.00627 0.21137 66 2S -0.00630 -0.01688 -0.00640 -0.01704 0.10700 67 8 H 1S -0.00001 -0.00046 0.00000 0.00040 -0.00001 68 2S -0.00047 -0.00187 0.00035 0.00409 -0.00056 69 9 H 1S -0.00001 -0.00043 -0.00001 -0.00054 0.00000 70 2S -0.00048 -0.00195 -0.00052 -0.00266 0.00036 71 10 Br 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 72 2S 0.00000 0.00000 -0.00000 0.00002 -0.00000 73 3S -0.00000 -0.00000 0.00000 -0.00004 0.00000 74 4S -0.00000 -0.00000 0.00000 -0.00013 0.00000 75 5S 0.00000 0.00000 -0.00000 -0.00012 0.00000 76 6S -0.00000 -0.00005 0.00026 0.00161 -0.00000 77 7PX 0.00000 -0.00000 0.00000 -0.00000 0.00000 78 7PY 0.00000 0.00000 -0.00000 0.00000 0.00000 79 7PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 80 8PX -0.00000 -0.00000 0.00000 -0.00004 -0.00000 81 8PY -0.00000 -0.00000 0.00000 -0.00002 -0.00000 82 8PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 83 9PX 0.00000 0.00001 -0.00000 0.00118 0.00000 84 9PY 0.00000 0.00000 -0.00001 0.00061 0.00000 85 9PZ -0.00000 -0.00000 0.00000 0.00001 -0.00000 86 10PX -0.00000 0.00010 0.00021 0.00682 -0.00000 87 10PY 0.00000 0.00011 -0.00052 0.00275 0.00000 88 10PZ -0.00000 -0.00001 0.00000 0.00005 -0.00001 89 11XX 0.00000 0.00000 -0.00000 0.00006 0.00000 90 11YY 0.00000 0.00000 -0.00000 0.00005 -0.00000 91 11ZZ 0.00000 0.00000 -0.00000 0.00005 -0.00000 92 11XY 0.00000 0.00000 -0.00000 -0.00001 0.00000 93 11XZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 94 11YZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 95 12XX 0.00000 0.00002 -0.00003 0.00015 -0.00000 96 12YY 0.00000 0.00000 -0.00001 0.00010 0.00000 97 12ZZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 98 12XY -0.00000 -0.00000 0.00003 0.00017 -0.00000 99 12XZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 100 12YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 102 2S -0.00000 -0.00005 -0.00002 -0.00011 0.00048 103 12 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 105 13 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 106 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 107 14 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 108 2S -0.00000 -0.00000 0.00000 -0.00001 0.00000 66 67 68 69 70 66 2S 0.13963 67 8 H 1S -0.00053 0.21321 68 2S -0.00269 0.10884 0.14885 69 9 H 1S 0.00039 -0.00045 -0.00705 0.21343 70 2S 0.00409 -0.00674 -0.01889 0.10773 0.14643 71 10 Br 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 72 2S -0.00000 0.00000 0.00000 -0.00000 0.00000 73 3S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 74 4S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 75 5S 0.00001 0.00000 0.00003 -0.00000 -0.00016 76 6S -0.00003 0.00000 -0.00003 0.00003 0.00054 77 7PX 0.00000 0.00000 0.00000 -0.00000 -0.00000 78 7PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 79 7PZ -0.00000 0.00000 0.00000 0.00000 0.00000 80 8PX -0.00000 -0.00000 -0.00001 0.00000 0.00002 81 8PY -0.00000 -0.00000 -0.00000 0.00000 0.00000 82 8PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00002 83 9PX 0.00001 0.00000 0.00030 -0.00001 -0.00072 84 9PY 0.00001 0.00000 0.00002 -0.00000 -0.00005 85 9PZ -0.00001 0.00000 0.00000 -0.00000 0.00053 86 10PX 0.00004 0.00024 0.00406 -0.00081 -0.00357 87 10PY 0.00012 0.00003 0.00026 -0.00007 -0.00024 88 10PZ -0.00016 0.00000 0.00004 -0.00002 0.00322 89 11XX -0.00000 0.00000 0.00000 -0.00000 0.00001 90 11YY -0.00000 0.00000 0.00000 -0.00000 0.00000 91 11ZZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 92 11XY 0.00000 0.00000 -0.00000 0.00000 -0.00000 93 11XZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 94 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 12XX -0.00003 0.00000 0.00006 -0.00003 -0.00041 96 12YY -0.00000 0.00000 0.00003 -0.00000 -0.00010 97 12ZZ 0.00001 0.00000 0.00001 -0.00000 0.00006 98 12XY -0.00000 0.00000 0.00002 -0.00000 -0.00005 99 12XZ 0.00000 -0.00000 -0.00000 0.00000 0.00001 100 12YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 101 11 H 1S 0.00037 -0.00000 -0.00029 0.00000 0.00044 102 2S 0.00410 -0.00037 -0.00151 0.00041 0.00485 103 12 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 104 2S -0.00000 0.00001 -0.00005 0.00000 -0.00008 105 13 H 1S -0.00000 0.00000 -0.00001 -0.00000 0.00033 106 2S 0.00001 -0.00001 -0.00013 0.00038 0.00399 107 14 H 1S 0.00000 -0.00000 0.00027 0.00000 0.00000 108 2S -0.00000 0.00025 0.00303 -0.00001 -0.00009 71 72 73 74 75 71 10 Br 1S 2.39676 72 2S -0.50308 4.73057 73 3S 0.07135 -1.85513 1.97513 74 4S 0.06056 -1.78338 2.60732 4.46295 75 5S 0.00414 -0.10535 0.06555 0.04435 0.96958 76 6S 0.00165 -0.04402 0.03518 0.04400 0.59175 77 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 81 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 82 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 11XX -0.00958 0.57997 -0.71093 -1.21033 -0.11061 90 11YY -0.00958 0.58002 -0.71082 -1.21090 -0.10757 91 11ZZ -0.00958 0.57995 -0.71081 -1.21093 -0.10422 92 11XY -0.00000 0.00000 0.00000 -0.00000 0.00000 93 11XZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 94 11YZ -0.00000 0.00000 0.00000 -0.00000 0.00000 95 12XX -0.00000 0.00155 -0.00872 -0.04534 -0.02082 96 12YY -0.00000 0.00154 -0.00860 -0.04462 -0.02544 97 12ZZ -0.00000 0.00154 -0.00855 -0.04425 -0.02931 98 12XY 0.00000 -0.00000 0.00000 0.00000 -0.00000 99 12XZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 100 12YZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 101 11 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00008 102 2S -0.00000 0.00002 -0.00002 -0.00004 -0.00132 103 12 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 104 2S -0.00000 0.00001 -0.00001 -0.00003 -0.00012 105 13 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 106 2S -0.00000 0.00000 -0.00000 -0.00001 -0.00014 107 14 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 108 2S -0.00000 0.00000 -0.00000 -0.00000 0.00004 76 77 78 79 80 76 6S 0.59144 77 7PX 0.00000 2.30093 78 7PY 0.00000 0.00000 2.30359 79 7PZ 0.00000 -0.00000 0.00000 2.30565 80 8PX 0.00000 -0.30613 -0.00000 0.00000 2.43289 81 8PY 0.00000 -0.00000 -0.30902 -0.00000 0.00000 82 8PZ 0.00000 0.00000 -0.00000 -0.31119 -0.00000 83 9PX 0.00000 0.00124 0.00000 -0.00000 -0.09977 84 9PY 0.00000 0.00000 0.00167 0.00000 -0.00000 85 9PZ 0.00000 -0.00000 0.00000 0.00200 0.00000 86 10PX 0.00000 0.00071 0.00000 -0.00000 -0.03039 87 10PY 0.00000 0.00000 0.00083 0.00000 -0.00000 88 10PZ 0.00000 -0.00000 0.00000 0.00091 0.00000 89 11XX -0.05273 0.00000 0.00000 0.00000 0.00000 90 11YY -0.05744 0.00000 0.00000 0.00000 0.00000 91 11ZZ -0.06272 0.00000 0.00000 0.00000 0.00000 92 11XY -0.00000 0.00000 0.00000 0.00000 0.00000 93 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 11YZ -0.00000 0.00000 0.00000 0.00000 0.00000 95 12XX -0.04140 0.00000 0.00000 0.00000 0.00000 96 12YY -0.03926 0.00000 0.00000 0.00000 0.00000 97 12ZZ -0.03813 0.00000 0.00000 0.00000 0.00000 98 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 12XZ -0.00000 0.00000 0.00000 0.00000 0.00000 100 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S -0.00016 -0.00000 -0.00000 -0.00000 0.00000 102 2S 0.00259 -0.00000 -0.00000 -0.00000 0.00017 103 12 H 1S 0.00006 -0.00000 -0.00000 -0.00000 0.00000 104 2S 0.00067 -0.00000 -0.00000 0.00000 0.00000 105 13 H 1S 0.00003 -0.00000 -0.00000 0.00000 0.00000 106 2S 0.00053 -0.00000 -0.00000 0.00000 0.00001 107 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 108 2S -0.00008 0.00000 0.00000 -0.00000 -0.00000 81 82 83 84 85 81 8PY 2.45694 82 8PZ 0.00000 2.47436 83 9PX -0.00000 0.00000 0.58843 84 9PY -0.11581 -0.00000 0.00000 0.66402 85 9PZ -0.00000 -0.12694 -0.00000 0.00000 0.71253 86 10PX -0.00000 0.00000 0.30004 0.00000 -0.00000 87 10PY -0.03685 -0.00000 0.00000 0.36912 0.00000 88 10PZ -0.00000 -0.04187 -0.00000 0.00000 0.42135 89 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 -0.00017 -0.00005 -0.00021 102 2S 0.00005 0.00023 -0.00325 -0.00104 -0.00440 103 12 H 1S 0.00000 0.00000 -0.00000 -0.00001 -0.00000 104 2S 0.00000 -0.00000 -0.00013 -0.00009 0.00011 105 13 H 1S 0.00000 0.00000 -0.00000 -0.00001 -0.00000 106 2S 0.00001 -0.00001 -0.00019 -0.00032 0.00034 107 14 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 108 2S -0.00001 0.00000 0.00006 0.00029 -0.00000 86 87 88 89 90 86 10PX 0.36175 87 10PY 0.00000 0.47940 88 10PZ -0.00000 0.00000 0.57386 89 11XX 0.00000 0.00000 0.00000 2.68968 90 11YY 0.00000 0.00000 0.00000 -0.09454 2.68990 91 11ZZ 0.00000 0.00000 0.00000 -0.09457 -0.09461 92 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 11YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 95 12XX 0.00000 0.00000 0.00000 0.04711 0.01164 96 12YY 0.00000 0.00000 0.00000 0.01130 0.04723 97 12ZZ 0.00000 0.00000 0.00000 0.01129 0.01155 98 12XY 0.00000 0.00000 0.00000 -0.00000 -0.00000 99 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12YZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 101 11 H 1S -0.00263 -0.00069 -0.00427 -0.00000 -0.00000 102 2S -0.00871 -0.00228 -0.01649 0.00007 0.00006 103 12 H 1S -0.00003 -0.00092 -0.00000 -0.00000 -0.00000 104 2S -0.00067 0.00027 0.00067 0.00001 0.00002 105 13 H 1S -0.00017 -0.00060 -0.00000 -0.00000 -0.00000 106 2S -0.00099 -0.00135 0.00213 0.00000 0.00001 107 14 H 1S 0.00007 0.00020 0.00000 0.00000 0.00000 108 2S 0.00064 0.00380 -0.00005 0.00000 0.00000 91 92 93 94 95 91 11ZZ 2.69024 92 11XY -0.00000 1.98239 93 11XZ 0.00000 0.00000 1.98243 94 11YZ 0.00000 -0.00000 0.00000 1.98256 95 12XX 0.01192 0.00000 -0.00000 0.00000 0.06510 96 12YY 0.01184 0.00000 -0.00000 0.00000 0.01960 97 12ZZ 0.04782 0.00000 -0.00000 0.00000 0.01910 98 12XY -0.00000 0.00857 -0.00000 0.00000 -0.00000 99 12XZ 0.00000 -0.00000 0.00842 -0.00000 0.00000 100 12YZ -0.00000 0.00000 -0.00000 0.00832 -0.00000 101 11 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00016 102 2S -0.00001 0.00000 -0.00001 -0.00000 -0.00116 103 12 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 104 2S 0.00001 0.00000 -0.00000 -0.00000 -0.00001 105 13 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00001 106 2S -0.00000 0.00000 0.00000 -0.00000 -0.00013 107 14 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 108 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00007 96 97 98 99 100 96 12YY 0.06030 97 12ZZ 0.01885 0.05831 98 12XY -0.00000 -0.00000 0.00450 99 12XZ 0.00000 0.00000 -0.00000 0.00211 100 12YZ -0.00000 -0.00000 0.00000 -0.00000 0.00148 101 11 H 1S -0.00009 0.00003 -0.00004 0.00028 0.00010 102 2S -0.00065 0.00042 -0.00040 0.00056 0.00018 103 12 H 1S -0.00002 -0.00000 -0.00000 -0.00000 0.00000 104 2S -0.00009 -0.00004 -0.00005 -0.00000 0.00000 105 13 H 1S -0.00002 -0.00000 -0.00001 -0.00000 0.00001 106 2S -0.00024 0.00003 -0.00009 -0.00003 0.00004 107 14 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00003 0.00001 0.00003 0.00000 0.00000 101 102 103 104 105 101 11 H 1S 0.21612 102 2S 0.10329 0.13666 103 12 H 1S -0.00001 -0.00051 0.21111 104 2S -0.00051 -0.00224 0.10118 0.12686 105 13 H 1S 0.00000 0.00035 -0.00041 -0.00598 0.21062 106 2S 0.00042 0.00420 -0.00606 -0.01610 0.10157 107 14 H 1S -0.00001 -0.00036 -0.00040 -0.00558 -0.00041 108 2S -0.00033 -0.00131 -0.00606 -0.01450 -0.00606 106 107 108 106 2S 0.12951 107 14 H 1S -0.00578 0.21062 108 2S -0.01505 0.10337 0.13476 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.67933 3 2PX 0.72690 4 2PY 0.68129 5 2PZ 0.72511 6 3S 0.63521 7 3PX 0.35693 8 3PY 0.26556 9 3PZ 0.35579 10 4XX 0.00510 11 4YY -0.00248 12 4ZZ 0.00743 13 4XY 0.00912 14 4XZ 0.00499 15 4YZ 0.00411 16 2 C 1S 1.99245 17 2S 0.70532 18 2PX 0.58035 19 2PY 0.65748 20 2PZ 0.74405 21 3S 0.62280 22 3PX 0.24355 23 3PY 0.23386 24 3PZ 0.30243 25 4XX -0.00519 26 4YY -0.00341 27 4ZZ 0.00972 28 4XY 0.01061 29 4XZ 0.00533 30 4YZ 0.00527 31 3 C 1S 1.99208 32 2S 0.68217 33 2PX 0.68874 34 2PY 0.70544 35 2PZ 0.71398 36 3S 0.59285 37 3PX 0.26465 38 3PY 0.27212 39 3PZ 0.31297 40 4XX -0.00168 41 4YY -0.00125 42 4ZZ 0.00723 43 4XY 0.01246 44 4XZ 0.00489 45 4YZ 0.00438 46 4 C 1S 1.99187 47 2S 0.67641 48 2PX 0.72011 49 2PY 0.69220 50 2PZ 0.71395 51 3S 0.63710 52 3PX 0.35301 53 3PY 0.29539 54 3PZ 0.34770 55 4XX 0.00398 56 4YY -0.00175 57 4ZZ 0.00679 58 4XY 0.00985 59 4XZ 0.00513 60 4YZ 0.00352 61 5 H 1S 0.52582 62 2S 0.32078 63 6 H 1S 0.52485 64 2S 0.31465 65 7 H 1S 0.52589 66 2S 0.32310 67 8 H 1S 0.52578 68 2S 0.31405 69 9 H 1S 0.52790 70 2S 0.31514 71 10 Br 1S 2.00263 72 2S 2.18417 73 3S 0.74142 74 4S 1.67126 75 5S 1.16977 76 6S 0.86414 77 7PX 1.99683 78 7PY 1.99711 79 7PZ 1.99738 80 8PX 1.99229 81 8PY 1.99324 82 8PZ 1.99397 83 9PX 0.85801 84 9PY 0.95002 85 9PZ 1.01377 86 10PX 0.66660 87 10PY 0.81238 88 10PZ 0.94198 89 11XX 1.05459 90 11YY 1.05472 91 11ZZ 1.05502 92 11XY 1.99050 93 11XZ 1.99068 94 11YZ 1.99079 95 12XX 0.07788 96 12YY 0.06055 97 12ZZ 0.04883 98 12XY 0.02477 99 12XZ 0.01527 100 12YZ 0.01204 101 11 H 1S 0.52991 102 2S 0.27727 103 12 H 1S 0.52468 104 2S 0.30585 105 13 H 1S 0.52401 106 2S 0.30826 107 14 H 1S 0.52233 108 2S 0.30990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.119925 0.363182 -0.045682 0.004138 -0.000126 0.000107 2 C 0.363182 4.977112 0.369285 -0.041314 0.004228 -0.006747 3 C -0.045682 0.369285 5.010474 0.374635 -0.027693 -0.034594 4 C 0.004138 -0.041314 0.374635 5.077307 0.372980 0.376431 5 H -0.000126 0.004228 -0.027693 0.372980 0.560695 -0.028218 6 H 0.000107 -0.006747 -0.034594 0.376431 -0.028218 0.548499 7 H 0.000046 -0.004573 -0.035537 0.377962 -0.029710 -0.030145 8 H -0.003169 -0.037532 0.365655 -0.036240 -0.002805 0.004832 9 H -0.004082 -0.039543 0.374337 -0.036499 -0.002870 -0.003723 10 Br -0.054925 0.239047 -0.051521 -0.010448 0.000178 0.013180 11 H -0.041664 0.372993 -0.044419 -0.003521 -0.000053 -0.000122 12 H 0.372804 -0.028054 0.004451 -0.000141 0.000002 0.000003 13 H 0.376067 -0.034220 -0.005392 0.000024 0.000000 0.000003 14 H 0.359671 -0.029238 -0.002966 -0.000041 -0.000004 -0.000007 7 8 9 10 11 12 1 C 0.000046 -0.003169 -0.004082 -0.054925 -0.041664 0.372804 2 C -0.004573 -0.037532 -0.039543 0.239047 0.372993 -0.028054 3 C -0.035537 0.365655 0.374337 -0.051521 -0.044419 0.004451 4 C 0.377962 -0.036240 -0.036499 -0.010448 -0.003521 -0.000141 5 H -0.029710 -0.002805 -0.002870 0.000178 -0.000053 0.000002 6 H -0.030145 0.004832 -0.003723 0.013180 -0.000122 0.000003 7 H 0.565000 -0.003785 0.004832 -0.000044 0.004947 -0.000000 8 H -0.003785 0.579740 -0.033126 0.005078 -0.002179 -0.000043 9 H 0.004832 -0.033126 0.575314 -0.001832 0.005697 -0.000076 10 Br -0.000044 0.005078 -0.001832 35.123906 -0.043544 -0.000387 11 H 0.004947 -0.002179 0.005697 -0.043544 0.559354 -0.003278 12 H -0.000000 -0.000043 -0.000076 -0.000387 -0.003278 0.540339 13 H 0.000007 -0.000145 0.004697 -0.001158 0.004968 -0.028554 14 H -0.000002 0.003548 -0.000091 0.005089 -0.002003 -0.026541 13 14 1 C 0.376067 0.359671 2 C -0.034220 -0.029238 3 C -0.005392 -0.002966 4 C 0.000024 -0.000041 5 H 0.000000 -0.000004 6 H 0.000003 -0.000007 7 H 0.000007 -0.000002 8 H -0.000145 0.003548 9 H 0.004697 -0.000091 10 Br -0.001158 0.005089 11 H 0.004968 -0.002003 12 H -0.028554 -0.026541 13 H 0.543267 -0.027296 14 H -0.027296 0.552109 Mulliken charges: 1 1 C -0.446291 2 C -0.104626 3 C -0.251031 4 C -0.455272 5 H 0.153395 6 H 0.160501 7 H 0.151002 8 H 0.160170 9 H 0.156965 10 Br -0.222620 11 H 0.192825 12 H 0.169477 13 H 0.167733 14 H 0.167771 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058691 2 C 0.088199 3 C 0.066105 4 C 0.009626 10 Br -0.222620 Electronic spatial extent (au): = 821.3102 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5344 Y= 1.7306 Z= 0.4316 Tot= 3.0991 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.5369 YY= -43.5029 ZZ= -44.5374 XY= -0.6004 XZ= -0.3052 YZ= 0.6732 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3445 YY= 0.6895 ZZ= -0.3450 XY= -0.6004 XZ= -0.3052 YZ= 0.6732 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.2702 YYY= -7.8970 ZZZ= 0.1462 XYY= 10.7964 XXY= -4.3849 XXZ= -0.9578 XZZ= 9.5188 YZZ= -2.9604 YYZ= -0.0755 XYZ= -0.0471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -534.1593 YYYY= -396.2494 ZZZZ= -84.0356 XXXY= -20.1920 XXXZ= -0.3169 YYYX= -20.5157 YYYZ= 3.8970 ZZZX= -2.4612 ZZZY= -0.3567 XXYY= -152.7607 XXZZ= -105.8425 YYZZ= -81.3638 XXYZ= 3.8896 YYXZ= -0.5055 ZZXY= -4.1140 N-N= 3.368109215811D+02 E-N=-7.172369651391D+03 KE= 2.712214720447D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.892378 583.643541 2 O -61.854614 119.581557 3 O -56.374836 117.124640 4 O -56.371497 117.142488 5 O -56.371417 117.147128 6 O -10.247879 15.889911 7 O -10.192964 15.884620 8 O -10.186441 15.881745 9 O -10.175341 15.882410 10 O -8.565530 27.619638 11 O -6.518206 26.129585 12 O -6.507108 26.148378 13 O -6.507038 26.147570 14 O -2.634018 21.386124 15 O -2.630933 21.395685 16 O -2.630882 21.395705 17 O -2.622034 21.402994 18 O -2.622034 21.402991 19 O -0.828166 1.722306 20 O -0.746734 2.136949 21 O -0.721069 2.417841 22 O -0.638258 1.445486 23 O -0.575092 1.434424 24 O -0.470959 1.095155 25 O -0.441734 1.076956 26 O -0.435334 1.113144 27 O -0.418992 1.042546 28 O -0.381453 1.120768 29 O -0.358794 1.201721 30 O -0.350703 1.312667 31 O -0.344250 1.255422 32 O -0.327438 1.752013 33 O -0.273680 2.373098 34 O -0.272307 2.400155 35 V -0.003174 2.196160 36 V 0.093094 0.968396 37 V 0.122753 1.091452 38 V 0.129326 0.915526 39 V 0.154898 1.019611 40 V 0.163529 0.965046 41 V 0.173429 1.130904 42 V 0.179411 0.943535 43 V 0.181120 1.111030 44 V 0.194438 1.009984 45 V 0.225411 1.576569 46 V 0.235207 1.381289 47 V 0.247769 1.379771 48 V 0.302891 1.654640 49 V 0.420379 1.864882 50 V 0.430763 1.943475 51 V 0.451365 2.084033 52 V 0.463753 1.884580 53 V 0.471239 2.595862 54 V 0.501229 3.040878 55 V 0.512530 2.035419 56 V 0.519750 3.055802 57 V 0.550217 1.998671 58 V 0.562214 2.220154 59 V 0.614791 2.077355 60 V 0.627196 2.206184 61 V 0.641383 2.724882 62 V 0.704797 2.407500 63 V 0.725427 2.531695 64 V 0.735548 2.468023 65 V 0.793425 2.389378 66 V 0.818381 2.762790 67 V 0.861474 2.479859 68 V 0.874692 2.413202 69 V 0.895530 2.549510 70 V 0.906872 2.515595 71 V 0.912434 2.595647 72 V 0.929218 2.479854 73 V 0.932221 2.693822 74 V 0.941672 2.337563 75 V 0.972775 2.685748 76 V 0.986108 2.773910 77 V 1.039901 2.333388 78 V 1.106708 2.493797 79 V 1.377295 2.430802 80 V 1.418028 2.608914 81 V 1.455432 2.555800 82 V 1.529241 3.101567 83 V 1.579688 5.231184 84 V 1.616163 2.837580 85 V 1.684184 3.400217 86 V 1.826710 3.173844 87 V 1.866023 3.144097 88 V 1.903497 3.323000 89 V 1.923680 3.310815 90 V 1.972319 3.258977 91 V 2.007062 3.369311 92 V 2.064778 3.334339 93 V 2.138407 3.486763 94 V 2.203918 3.606307 95 V 2.251666 3.630250 96 V 2.291303 3.669060 97 V 2.359565 3.717822 98 V 2.382312 3.764085 99 V 2.393695 3.774511 100 V 2.543632 4.207571 101 V 2.676523 4.258192 102 V 2.724496 4.338735 103 V 4.114648 10.203493 104 V 4.231428 10.299161 105 V 4.357330 10.323694 106 V 4.501807 10.402568 107 V 8.649671 33.352303 108 V 73.339923 337.987206 Total kinetic energy from orbitals= 2.712214720447D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/513492/Gau-13189.EIn" output file "/scratch/webmo-13362/513492/Gau-13189.EOu" message file "/scratch/webmo-13362/513492/Gau-13189.EMs" fchk file "/scratch/webmo-13362/513492/Gau-13189.EFC" mat. el file "/scratch/webmo-13362/513492/Gau-13189.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/513492/Gau-13189.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 46 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 46 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 46 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 111 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 111 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 111 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 138 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 14 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 26 to matrix element file. Write BOND TYPES from file 0 offset 0 length 26 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 14 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 14 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 14 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 14 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 14 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 56 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 14 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 14 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 14 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 14 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 14 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 14 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 14 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 14 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 42 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 42 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 5886 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 5886 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 5886 length 5886 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 5886 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 11664 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 17658 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 108 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 11664 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 5886 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 5886 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 5886 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 5886 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /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: C4H9Br S-2-bromobutane NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.18641 2 C 1 s Val( 2s) 1.10942 -0.19559 3 C 1 s Ryd( 3s) 0.00049 1.27712 4 C 1 s Ryd( 4s) 0.00003 4.23116 5 C 1 px Val( 2p) 1.24972 -0.09132 6 C 1 px Ryd( 3p) 0.00226 0.68241 7 C 1 py Val( 2p) 1.08462 -0.07053 8 C 1 py Ryd( 3p) 0.00130 0.56016 9 C 1 pz Val( 2p) 1.24672 -0.08901 10 C 1 pz Ryd( 3p) 0.00202 0.65468 11 C 1 dxy Ryd( 3d) 0.00104 2.07363 12 C 1 dxz Ryd( 3d) 0.00081 1.97236 13 C 1 dyz Ryd( 3d) 0.00033 1.90867 14 C 1 dx2y2 Ryd( 3d) 0.00074 2.04974 15 C 1 dz2 Ryd( 3d) 0.00141 2.15972 16 C 2 s Cor( 1s) 1.99999 -10.24783 17 C 2 s Val( 2s) 1.06135 -0.22702 18 C 2 s Ryd( 3s) 0.00175 1.27042 19 C 2 s Ryd( 4s) 0.00003 4.26171 20 C 2 px Val( 2p) 0.93880 -0.11571 21 C 2 px Ryd( 3p) 0.00325 0.69791 22 C 2 py Val( 2p) 1.00236 -0.10003 23 C 2 py Ryd( 3p) 0.00397 0.72265 24 C 2 pz Val( 2p) 1.21220 -0.10553 25 C 2 pz Ryd( 3p) 0.00297 0.75566 26 C 2 dxy Ryd( 3d) 0.00138 2.02864 27 C 2 dxz Ryd( 3d) 0.00067 1.97105 28 C 2 dyz Ryd( 3d) 0.00059 1.93264 29 C 2 dx2y2 Ryd( 3d) 0.00089 2.09360 30 C 2 dz2 Ryd( 3d) 0.00195 2.15084 31 C 3 s Cor( 1s) 1.99999 -10.19292 32 C 3 s Val( 2s) 1.04322 -0.17240 33 C 3 s Ryd( 3s) 0.00100 1.36302 34 C 3 s Ryd( 4s) 0.00005 4.31105 35 C 3 px Val( 2p) 1.11560 -0.07307 36 C 3 px Ryd( 3p) 0.00200 0.67039 37 C 3 py Val( 2p) 1.10954 -0.06356 38 C 3 py Ryd( 3p) 0.00238 0.71242 39 C 3 pz Val( 2p) 1.20325 -0.08070 40 C 3 pz Ryd( 3p) 0.00240 0.72489 41 C 3 dxy Ryd( 3d) 0.00127 2.16794 42 C 3 dxz Ryd( 3d) 0.00055 2.00914 43 C 3 dyz Ryd( 3d) 0.00043 1.95651 44 C 3 dx2y2 Ryd( 3d) 0.00048 2.06046 45 C 3 dz2 Ryd( 3d) 0.00150 2.18717 46 C 4 s Cor( 1s) 1.99999 -10.17530 47 C 4 s Val( 2s) 1.10751 -0.18249 48 C 4 s Ryd( 3s) 0.00030 1.26708 49 C 4 s Ryd( 4s) 0.00003 4.25336 50 C 4 px Val( 2p) 1.23687 -0.07724 51 C 4 px Ryd( 3p) 0.00196 0.68632 52 C 4 py Val( 2p) 1.10309 -0.05374 53 C 4 py Ryd( 3p) 0.00093 0.57187 54 C 4 pz Val( 2p) 1.22870 -0.07520 55 C 4 pz Ryd( 3p) 0.00158 0.65312 56 C 4 dxy Ryd( 3d) 0.00113 2.12198 57 C 4 dxz Ryd( 3d) 0.00075 1.98975 58 C 4 dyz Ryd( 3d) 0.00029 1.91351 59 C 4 dx2y2 Ryd( 3d) 0.00058 2.04002 60 C 4 dz2 Ryd( 3d) 0.00137 2.16397 61 H 5 s Val( 1s) 0.75841 0.10832 62 H 5 s Ryd( 2s) 0.00069 0.65897 63 H 6 s Val( 1s) 0.76289 0.10727 64 H 6 s Ryd( 2s) 0.00134 0.68802 65 H 7 s Val( 1s) 0.76794 0.10234 66 H 7 s Ryd( 2s) 0.00098 0.67261 67 H 8 s Val( 1s) 0.74480 0.09931 68 H 8 s Ryd( 2s) 0.00158 0.67902 69 H 9 s Val( 1s) 0.75172 0.10549 70 H 9 s Ryd( 2s) 0.00190 0.66965 71 Br 10 s Cor( 1s) 2.00000 -475.20440 72 Br 10 s Cor( 2s) 2.00000 -50.83747 73 Br 10 s Cor( 3s) 1.99990 -27.23955 74 Br 10 s Val( 4s) 1.90013 -0.70926 75 Br 10 s Ryd( 5s) 0.00168 0.46451 76 Br 10 s Ryd( 6s) 0.00003 2.30053 77 Br 10 s Ryd( 8s) 0.00000 48.90477 78 Br 10 s Ryd( 7s) 0.00000 32.28674 79 Br 10 px Cor( 3p) 2.00000 -23.33986 80 Br 10 px Cor( 2p) 1.99998 -39.54763 81 Br 10 px Val( 4p) 1.50289 -0.24611 82 Br 10 px Ryd( 5p) 0.00163 0.62731 83 Br 10 py Cor( 3p) 2.00000 -23.33649 84 Br 10 py Cor( 2p) 1.99999 -39.54614 85 Br 10 py Val( 4p) 1.74850 -0.26045 86 Br 10 py Ryd( 5p) 0.00125 0.60066 87 Br 10 pz Cor( 3p) 2.00000 -23.33394 88 Br 10 pz Cor( 2p) 2.00000 -39.54505 89 Br 10 pz Val( 4p) 1.95405 -0.27457 90 Br 10 pz Ryd( 5p) 0.00076 0.54783 91 Br 10 dxy Cor( 3d) 1.99999 -2.63060 92 Br 10 dxy Ryd( 4d) 0.00260 0.83141 93 Br 10 dxz Cor( 3d) 2.00000 -2.62820 94 Br 10 dxz Ryd( 4d) 0.00086 0.64983 95 Br 10 dyz Cor( 3d) 2.00000 -2.62515 96 Br 10 dyz Ryd( 4d) 0.00042 0.58910 97 Br 10 dx2y2 Cor( 3d) 2.00000 -2.63053 98 Br 10 dx2y2 Ryd( 4d) 0.00121 0.69567 99 Br 10 dz2 Cor( 3d) 2.00000 -2.62542 100 Br 10 dz2 Ryd( 4d) 0.00114 0.62901 101 H 11 s Val( 1s) 0.73171 0.11757 102 H 11 s Ryd( 2s) 0.00207 0.62042 103 H 12 s Val( 1s) 0.74777 0.10691 104 H 12 s Ryd( 2s) 0.00099 0.65614 105 H 13 s Val( 1s) 0.75474 0.10125 106 H 13 s Ryd( 2s) 0.00128 0.66803 107 H 14 s Val( 1s) 0.74936 0.09675 108 H 14 s Ryd( 2s) 0.00101 0.67067 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.70089 1.99999 4.69047 0.01043 6.70089 C 2 -0.23217 1.99999 4.21471 0.01746 6.23217 C 3 -0.48367 1.99999 4.47162 0.01206 6.48367 C 4 -0.68509 1.99999 4.67617 0.00892 6.68509 H 5 0.24090 0.00000 0.75841 0.00069 0.75910 H 6 0.23576 0.00000 0.76289 0.00134 0.76424 H 7 0.23109 0.00000 0.76794 0.00098 0.76891 H 8 0.25363 0.00000 0.74480 0.00158 0.74637 H 9 0.24638 0.00000 0.75172 0.00190 0.75362 Br 10 -0.11699 27.99984 7.10556 0.01159 35.11699 H 11 0.26622 0.00000 0.73171 0.00207 0.73378 H 12 0.25124 0.00000 0.74777 0.00099 0.74876 H 13 0.24398 0.00000 0.75474 0.00128 0.75602 H 14 0.24963 0.00000 0.74936 0.00101 0.75037 ==================================================================== * Total * 0.00000 35.99982 31.92788 0.07230 68.00000 Natural Population --------------------------------------------------------- Core 35.99982 ( 99.9995% of 36) Valence 31.92788 ( 99.7746% of 32) Natural Minimal Basis 67.92770 ( 99.8937% of 68) Natural Rydberg Basis 0.07230 ( 0.1063% of 68) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.58)3p( 0.01) C 2 [core]2s( 1.06)2p( 3.15)3p( 0.01)3d( 0.01) C 3 [core]2s( 1.04)2p( 3.43)3p( 0.01) C 4 [core]2s( 1.11)2p( 3.57) H 5 1s( 0.76) H 6 1s( 0.76) H 7 1s( 0.77) H 8 1s( 0.74) H 9 1s( 0.75) Br 10 [core]4s( 1.90)4p( 5.21)4d( 0.01) H 11 1s( 0.73) H 12 1s( 0.75) H 13 1s( 0.75) H 14 1s( 0.75) 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 67.76203 0.23797 18 13 0 3 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 35.99982 (100.000% of 36) Valence Lewis 31.76221 ( 99.257% of 32) ================== ============================= Total Lewis 67.76203 ( 99.650% of 68) ----------------------------------------------------- Valence non-Lewis 0.19408 ( 0.285% of 68) Rydberg non-Lewis 0.04389 ( 0.065% of 68) ================== ============================= Total non-Lewis 0.23797 ( 0.350% of 68) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) 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. (1.99999) CR ( 1) C 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. (1.99999) 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. (1.99999) 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)Br 10 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 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 0.0000 6. (2.00000) CR ( 2)Br 10 s(100.00%) 0.0000 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 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. (1.99990) CR ( 3)Br 10 s(100.00%) 0.0000 0.0000 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 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 ( 4)Br 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99998) CR ( 5)Br 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 6)Br 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 11. (1.99999) CR ( 7)Br 10 s( 0.00%)p 1.00(100.00%) 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 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 0.0000 0.0000 12. (2.00000) CR ( 8)Br 10 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 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 13. (2.00000) CR ( 9)Br 10 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 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 14. (1.99999) CR (10)Br 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR (11)Br 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR (12)Br 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR (13)Br 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 18. (2.00000) CR (14)Br 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 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 1.0000 0.0000 19. (1.99691) LP ( 1)Br 10 s( 88.22%)p 0.13( 11.78%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9392 0.0071 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.2822 -0.0036 0.0000 0.0000 0.1502 0.0038 0.0000 0.0000 0.1248 0.0006 0.0000 -0.0019 0.0000 -0.0014 0.0000 0.0008 0.0000 0.0011 0.0000 -0.0014 20. (1.98673) LP ( 2)Br 10 s( 0.33%)p99.99( 99.65%)d 0.04( 0.01%) 0.0000 0.0000 0.0000 0.0577 -0.0010 0.0009 -0.0002 0.0000 0.0000 0.0000 -0.1008 0.0016 0.0000 0.0000 0.2489 -0.0030 0.0000 0.0000 -0.9614 0.0117 0.0000 -0.0041 0.0000 0.0079 0.0000 -0.0054 0.0000 -0.0001 0.0000 -0.0035 21. (1.97953) LP ( 3)Br 10 s( 0.08%)p99.99( 99.91%)d 0.15( 0.01%) 0.0000 0.0000 0.0000 0.0276 -0.0003 -0.0002 0.0001 0.0000 0.0000 0.0000 0.5821 -0.0062 0.0000 0.0000 0.7990 -0.0087 0.0000 0.0000 0.1475 -0.0014 0.0000 -0.0033 0.0000 0.0005 0.0000 0.0032 0.0000 -0.0095 0.0000 0.0006 22. (1.99023) BD ( 1) C 1- C 2 ( 48.47%) 0.6962* C 1 s( 28.27%)p 2.54( 71.67%)d 0.00( 0.07%) 0.0000 0.5315 -0.0135 -0.0031 -0.1668 0.0045 -0.8024 -0.0112 0.2116 0.0100 0.0086 -0.0025 -0.0107 -0.0187 -0.0105 ( 51.53%) 0.7178* C 2 s( 30.73%)p 2.25( 69.21%)d 0.00( 0.06%) 0.0000 0.5541 -0.0169 -0.0007 0.2188 0.0078 0.7676 0.0167 -0.2336 0.0084 0.0103 -0.0022 -0.0112 -0.0160 -0.0090 23. (1.98918) BD ( 1) C 1- H 12 ( 62.57%) 0.7910* C 1 s( 24.27%)p 3.12( 75.64%)d 0.00( 0.09%) 0.0000 0.4926 0.0017 0.0008 0.7119 -0.0066 0.2856 0.0114 0.4096 -0.0107 0.0118 0.0210 0.0071 0.0144 -0.0040 ( 37.43%) 0.6118* H 12 s(100.00%) 1.0000 0.0008 24. (1.98980) BD ( 1) C 1- H 13 ( 62.32%) 0.7894* C 1 s( 23.91%)p 3.18( 76.00%)d 0.00( 0.09%) 0.0000 0.4890 0.0044 0.0009 0.1281 0.0054 0.0701 0.0177 -0.8593 0.0050 0.0002 -0.0064 -0.0015 -0.0005 0.0286 ( 37.68%) 0.6139* H 13 s(100.00%) 1.0000 0.0017 25. (1.97445) BD ( 1) C 1- H 14 ( 62.37%) 0.7897* C 1 s( 23.55%)p 3.24( 76.36%)d 0.00( 0.09%) 0.0000 0.4852 0.0042 0.0009 -0.6690 0.0122 0.5176 0.0125 0.2186 -0.0053 -0.0217 -0.0120 0.0070 0.0090 -0.0122 ( 37.63%) 0.6135* H 14 s(100.00%) 1.0000 0.0016 26. (1.98658) BD ( 1) C 2- C 3 ( 51.26%) 0.7160* C 2 s( 31.13%)p 2.21( 68.81%)d 0.00( 0.06%) 0.0000 0.5578 -0.0125 -0.0010 -0.6329 -0.0132 -0.3466 -0.0028 -0.4090 -0.0019 0.0131 0.0158 0.0076 0.0081 -0.0030 ( 48.74%) 0.6981* C 3 s( 27.09%)p 2.69( 72.85%)d 0.00( 0.06%) 0.0000 0.5204 -0.0110 -0.0016 0.7011 0.0071 0.2840 0.0033 0.3952 0.0038 0.0120 0.0166 0.0074 0.0115 -0.0042 27. (1.98226) BD ( 1) C 2-Br 10 ( 43.21%) 0.6573* C 2 s( 12.44%)p 7.03( 87.42%)d 0.01( 0.14%) 0.0000 -0.3511 -0.0326 -0.0011 -0.7388 0.0219 0.5293 -0.0173 0.2171 -0.0176 0.0287 0.0106 -0.0081 -0.0100 0.0179 ( 56.79%) 0.7536*Br 10 s( 11.46%)p 7.69( 88.19%)d 0.03( 0.35%) 0.0000 0.0000 0.0000 0.3367 -0.0356 0.0000 0.0002 0.0001 0.0000 0.0000 0.7532 0.0328 0.0000 0.0000 -0.5244 -0.0247 0.0000 0.0000 -0.1946 -0.0096 0.0000 0.0455 0.0000 0.0163 0.0000 -0.0117 0.0000 -0.0167 0.0000 0.0269 28. (1.98219) BD ( 1) C 2- H 11 ( 63.70%) 0.7982* C 2 s( 25.81%)p 2.87( 74.08%)d 0.00( 0.10%) 0.0000 0.5080 0.0066 0.0010 -0.0549 0.0051 -0.0909 0.0020 0.8541 0.0008 0.0015 -0.0031 -0.0060 -0.0005 0.0310 ( 36.30%) 0.6025* H 11 s(100.00%) 1.0000 0.0048 29. (1.99027) BD ( 1) C 3- C 4 ( 51.03%) 0.7144* C 3 s( 27.87%)p 2.59( 72.09%)d 0.00( 0.05%) 0.0000 0.5277 -0.0139 -0.0019 -0.2205 -0.0126 -0.7786 -0.0059 0.2563 -0.0089 0.0079 -0.0028 -0.0120 -0.0143 -0.0073 ( 48.97%) 0.6998* C 4 s( 28.21%)p 2.54( 71.74%)d 0.00( 0.05%) 0.0000 0.5310 -0.0106 -0.0029 0.2358 -0.0074 0.7745 0.0077 -0.2484 -0.0100 0.0104 -0.0031 -0.0104 -0.0149 -0.0086 30. (1.96284) BD ( 1) C 3- H 8 ( 62.55%) 0.7909* C 3 s( 22.21%)p 3.50( 77.70%)d 0.00( 0.09%) 0.0000 0.4711 0.0110 0.0016 -0.6635 0.0000 0.5585 -0.0095 0.1566 -0.0164 -0.0246 -0.0078 0.0085 0.0014 -0.0133 ( 37.45%) 0.6120* H 8 s(100.00%) 1.0000 0.0029 31. (1.98066) BD ( 1) C 3- H 9 ( 62.51%) 0.7906* C 3 s( 22.86%)p 3.37( 77.05%)d 0.00( 0.09%) 0.0000 0.4781 0.0095 0.0016 0.1346 -0.0164 0.0003 0.0010 -0.8672 0.0058 0.0006 -0.0095 -0.0017 0.0014 0.0278 ( 37.49%) 0.6123* H 9 s(100.00%) 1.0000 0.0033 32. (1.98912) BD ( 1) C 4- H 5 ( 62.01%) 0.7875* C 4 s( 24.00%)p 3.16( 75.91%)d 0.00( 0.09%) 0.0000 0.4899 0.0010 0.0009 -0.7210 0.0053 -0.2505 -0.0084 -0.4199 0.0089 0.0111 0.0208 0.0062 0.0155 -0.0040 ( 37.99%) 0.6163* H 5 s(100.00%) 1.0000 0.0002 33. (1.99053) BD ( 1) C 4- H 6 ( 61.99%) 0.7873* C 4 s( 24.09%)p 3.15( 75.83%)d 0.00( 0.09%) 0.0000 0.4908 0.0035 0.0008 0.6290 -0.0109 -0.5797 -0.0108 -0.1622 0.0041 -0.0241 -0.0074 0.0061 0.0028 -0.0133 ( 38.01%) 0.6165* H 6 s(100.00%) 1.0000 0.0021 34. (1.99093) BD ( 1) C 4- H 7 ( 61.65%) 0.7852* C 4 s( 23.69%)p 3.22( 76.23%)d 0.00( 0.09%) 0.0000 0.4867 0.0043 0.0008 -0.1659 -0.0059 -0.0079 -0.0148 0.8570 -0.0029 0.0003 -0.0093 0.0008 0.0005 0.0279 ( 38.35%) 0.6193* H 7 s(100.00%) 1.0000 0.0011 ---------------- non-Lewis ---------------------------------------------------- 35. (0.01256) BD*( 1) C 1- C 2 ( 51.53%) 0.7178* C 1 s( 28.27%)p 2.54( 71.67%)d 0.00( 0.07%) 0.0000 -0.5315 0.0135 0.0031 0.1668 -0.0045 0.8024 0.0112 -0.2116 -0.0100 -0.0086 0.0025 0.0107 0.0187 0.0105 ( 48.47%) -0.6962* C 2 s( 30.73%)p 2.25( 69.21%)d 0.00( 0.06%) 0.0000 -0.5541 0.0169 0.0007 -0.2188 -0.0078 -0.7676 -0.0167 0.2336 -0.0084 -0.0103 0.0022 0.0112 0.0160 0.0090 36. (0.00515) BD*( 1) C 1- H 12 ( 37.43%) 0.6118* C 1 s( 24.27%)p 3.12( 75.64%)d 0.00( 0.09%) 0.0000 -0.4926 -0.0017 -0.0008 -0.7119 0.0066 -0.2856 -0.0114 -0.4096 0.0107 -0.0118 -0.0210 -0.0071 -0.0144 0.0040 ( 62.57%) -0.7910* H 12 s(100.00%) -1.0000 -0.0008 37. (0.00785) BD*( 1) C 1- H 13 ( 37.68%) 0.6139* C 1 s( 23.91%)p 3.18( 76.00%)d 0.00( 0.09%) 0.0000 -0.4890 -0.0044 -0.0009 -0.1281 -0.0054 -0.0701 -0.0177 0.8593 -0.0050 -0.0002 0.0064 0.0015 0.0005 -0.0286 ( 62.32%) -0.7894* H 13 s(100.00%) -1.0000 -0.0017 38. (0.01015) BD*( 1) C 1- H 14 ( 37.63%) 0.6135* C 1 s( 23.55%)p 3.24( 76.36%)d 0.00( 0.09%) 0.0000 -0.4852 -0.0042 -0.0009 0.6690 -0.0122 -0.5176 -0.0125 -0.2186 0.0053 0.0217 0.0120 -0.0070 -0.0090 0.0122 ( 62.37%) -0.7897* H 14 s(100.00%) -1.0000 -0.0016 39. (0.02384) BD*( 1) C 2- C 3 ( 48.74%) 0.6981* C 2 s( 31.13%)p 2.21( 68.81%)d 0.00( 0.06%) 0.0000 0.5578 -0.0125 -0.0010 -0.6329 -0.0132 -0.3466 -0.0028 -0.4090 -0.0019 0.0131 0.0158 0.0076 0.0081 -0.0030 ( 51.26%) -0.7160* C 3 s( 27.09%)p 2.69( 72.85%)d 0.00( 0.06%) 0.0000 0.5204 -0.0110 -0.0016 0.7011 0.0071 0.2840 0.0033 0.3952 0.0038 0.0120 0.0166 0.0074 0.0115 -0.0042 40. (0.05704) BD*( 1) C 2-Br 10 ( 56.79%) 0.7536* C 2 s( 12.44%)p 7.03( 87.42%)d 0.01( 0.14%) 0.0000 0.3511 0.0326 0.0011 0.7388 -0.0219 -0.5293 0.0173 -0.2171 0.0176 -0.0287 -0.0106 0.0081 0.0100 -0.0179 ( 43.21%) -0.6573*Br 10 s( 11.46%)p 7.69( 88.19%)d 0.03( 0.35%) 0.0000 0.0000 0.0000 -0.3367 0.0356 0.0000 -0.0002 -0.0001 0.0000 0.0000 -0.7532 -0.0328 0.0000 0.0000 0.5244 0.0247 0.0000 0.0000 0.1946 0.0096 0.0000 -0.0455 0.0000 -0.0163 0.0000 0.0117 0.0000 0.0167 0.0000 -0.0269 41. (0.01923) BD*( 1) C 2- H 11 ( 36.30%) 0.6025* C 2 s( 25.81%)p 2.87( 74.08%)d 0.00( 0.10%) 0.0000 -0.5080 -0.0066 -0.0010 0.0549 -0.0051 0.0909 -0.0020 -0.8541 -0.0008 -0.0015 0.0031 0.0060 0.0005 -0.0310 ( 63.70%) -0.7982* H 11 s(100.00%) -1.0000 -0.0048 42. (0.00628) BD*( 1) C 3- C 4 ( 48.97%) 0.6998* C 3 s( 27.87%)p 2.59( 72.09%)d 0.00( 0.05%) 0.0000 -0.5277 0.0139 0.0019 0.2205 0.0126 0.7786 0.0059 -0.2563 0.0089 -0.0079 0.0028 0.0120 0.0143 0.0073 ( 51.03%) -0.7144* C 4 s( 28.21%)p 2.54( 71.74%)d 0.00( 0.05%) 0.0000 -0.5310 0.0106 0.0029 -0.2358 0.0074 -0.7745 -0.0077 0.2484 0.0100 -0.0104 0.0031 0.0104 0.0149 0.0086 43. (0.01548) BD*( 1) C 3- H 8 ( 37.45%) 0.6120* C 3 s( 22.21%)p 3.50( 77.70%)d 0.00( 0.09%) 0.0000 -0.4711 -0.0110 -0.0016 0.6635 0.0000 -0.5585 0.0095 -0.1566 0.0164 0.0246 0.0078 -0.0085 -0.0014 0.0133 ( 62.55%) -0.7909* H 8 s(100.00%) -1.0000 -0.0029 44. (0.01471) BD*( 1) C 3- H 9 ( 37.49%) 0.6123* C 3 s( 22.86%)p 3.37( 77.05%)d 0.00( 0.09%) 0.0000 -0.4781 -0.0095 -0.0016 -0.1346 0.0164 -0.0003 -0.0010 0.8672 -0.0058 -0.0006 0.0095 0.0017 -0.0014 -0.0278 ( 62.51%) -0.7906* H 9 s(100.00%) -1.0000 -0.0033 45. (0.00451) BD*( 1) C 4- H 5 ( 37.99%) 0.6163* C 4 s( 24.00%)p 3.16( 75.91%)d 0.00( 0.09%) 0.0000 -0.4899 -0.0010 -0.0009 0.7210 -0.0053 0.2505 0.0084 0.4199 -0.0089 -0.0111 -0.0208 -0.0062 -0.0155 0.0040 ( 62.01%) -0.7875* H 5 s(100.00%) -1.0000 -0.0002 46. (0.01013) BD*( 1) C 4- H 6 ( 38.01%) 0.6165* C 4 s( 24.09%)p 3.15( 75.83%)d 0.00( 0.09%) 0.0000 -0.4908 -0.0035 -0.0008 -0.6290 0.0109 0.5797 0.0108 0.1622 -0.0041 0.0241 0.0074 -0.0061 -0.0028 0.0133 ( 61.99%) -0.7873* H 6 s(100.00%) -1.0000 -0.0021 47. (0.00715) BD*( 1) C 4- H 7 ( 38.35%) 0.6193* C 4 s( 23.69%)p 3.22( 76.23%)d 0.00( 0.09%) 0.0000 -0.4867 -0.0043 -0.0008 0.1659 0.0059 0.0079 0.0148 -0.8570 0.0029 -0.0003 0.0093 -0.0008 -0.0005 -0.0279 ( 61.65%) -0.7852* H 7 s(100.00%) -1.0000 -0.0011 48. (0.00250) RY ( 1) C 1 s( 0.62%)p99.99( 92.31%)d11.36( 7.07%) 0.0000 -0.0067 0.0781 -0.0089 0.0158 0.6779 0.0055 0.1266 0.0153 0.6686 -0.1543 -0.0715 -0.1465 -0.0558 0.1313 49. (0.00193) RY ( 2) C 1 s( 0.73%)p99.99( 93.90%)d 7.33( 5.37%) 0.0000 -0.0008 0.0855 0.0041 -0.0110 -0.6646 0.0009 0.4264 0.0117 0.5615 0.1359 -0.0466 -0.1005 0.0352 0.1473 50. (0.00032) RY ( 3) C 1 s( 71.09%)p 0.04( 2.56%)d 0.37( 26.35%) 0.0000 0.0013 0.8270 -0.1643 -0.0103 0.1029 -0.0006 -0.0033 0.0032 -0.1221 0.4787 0.0444 -0.0988 -0.1505 0.0039 51. (0.00014) RY ( 4) C 1 s( 10.05%)p 4.28( 43.07%)d 4.66( 46.88%) 0.0000 -0.0082 0.3162 -0.0226 0.0154 0.0266 -0.0285 0.6074 -0.0007 -0.2448 -0.5830 -0.1514 0.1432 -0.0363 -0.2900 52. (0.00008) RY ( 5) C 1 s( 15.00%)p 3.32( 49.87%)d 2.34( 35.13%) 53. (0.00001) RY ( 6) C 1 s( 0.14%)p37.76( 5.35%)d99.99( 94.51%) 54. (0.00001) RY ( 7) C 1 s( 6.99%)p 0.77( 5.37%)d12.54( 87.64%) 55. (0.00000) RY ( 8) C 1 s( 5.58%)p 0.06( 0.34%)d16.85( 94.07%) 56. (0.00000) RY ( 9) C 1 s( 1.82%)p 0.58( 1.06%)d53.25( 97.12%) 57. (0.00000) RY (10) C 1 s( 87.97%)p 0.07( 6.50%)d 0.06( 5.53%) 58. (0.00401) RY ( 1) C 2 s( 1.40%)p66.18( 92.39%)d 4.45( 6.22%) 0.0000 -0.0084 0.1151 -0.0252 -0.0150 0.1374 -0.0046 0.8878 -0.0003 -0.3413 -0.1670 0.1338 -0.0479 -0.1169 0.0207 59. (0.00314) RY ( 2) C 2 s( 0.47%)p99.99( 89.13%)d22.22( 10.40%) 0.0000 -0.0031 0.0667 -0.0150 -0.0054 -0.8856 0.0248 -0.0142 0.0143 -0.3256 -0.1180 0.1129 -0.1315 0.1970 -0.1460 60. (0.00300) RY ( 3) C 2 s( 1.38%)p60.45( 83.27%)d11.14( 15.35%) 0.0000 -0.0130 0.1155 0.0162 -0.0358 -0.2647 0.0158 0.3358 0.0162 0.8051 -0.2044 -0.1487 0.1673 0.0135 -0.2479 61. (0.00074) RY ( 4) C 2 s( 39.78%)p 0.02( 0.88%)d 1.49( 59.34%) 0.0000 0.0030 0.6295 -0.0382 -0.0211 0.0201 0.0266 -0.0798 -0.0264 -0.0123 -0.3062 -0.3161 -0.0089 0.2638 0.5746 62. (0.00043) RY ( 5) C 2 s( 6.01%)p 1.52( 9.15%)d14.11( 84.83%) 0.0000 -0.0083 0.2053 -0.1338 0.0144 -0.2269 -0.0053 0.1907 -0.0051 0.0584 0.8480 -0.0784 0.2124 -0.1006 0.2607 63. (0.00037) RY ( 6) C 2 s( 0.41%)p15.88( 6.44%)d99.99( 93.15%) 0.0000 0.0007 0.0636 -0.0035 -0.0054 -0.2046 -0.0060 -0.1452 -0.0064 -0.0368 -0.2338 -0.0494 0.1175 -0.9093 0.1836 64. (0.00022) RY ( 7) C 2 s( 0.62%)p 1.69( 1.05%)d99.99( 98.34%) 0.0000 0.0030 0.0775 0.0126 0.0082 0.0172 0.0201 -0.0821 0.0057 -0.0539 -0.1451 0.5456 0.7995 0.1422 0.0723 65. (0.00007) RY ( 8) C 2 s( 38.44%)p 0.24( 9.41%)d 1.36( 52.15%) 66. (0.00001) RY ( 9) C 2 s( 57.82%)p 0.05( 2.87%)d 0.68( 39.31%) 67. (0.00000) RY (10) C 2 s( 53.57%)p 0.11( 5.88%)d 0.76( 40.55%) 68. (0.00338) RY ( 1) C 3 s( 1.02%)p89.37( 90.84%)d 8.01( 8.15%) 0.0000 0.0003 0.1005 -0.0079 -0.0148 -0.5925 0.0089 0.1775 0.0238 0.7245 0.0980 -0.0037 -0.0433 0.0431 0.2610 69. (0.00249) RY ( 2) C 3 s( 6.78%)p12.93( 87.60%)d 0.83( 5.62%) 0.0000 -0.0020 0.2584 -0.0313 0.0092 0.0517 -0.0082 -0.9082 0.0043 0.2199 -0.1875 0.0854 0.0146 0.0790 0.0854 70. (0.00074) RY ( 3) C 3 s( 9.84%)p 5.95( 58.54%)d 3.21( 31.61%) 0.0000 0.0114 0.3128 -0.0219 0.0027 0.6124 -0.0095 0.2757 0.0090 0.3663 -0.3796 -0.1686 -0.3052 -0.1381 0.1770 71. (0.00027) RY ( 4) C 3 s( 65.89%)p 0.06( 3.67%)d 0.46( 30.45%) 0.0000 0.0020 0.7754 -0.2399 0.0044 -0.0608 -0.0068 0.1301 0.0014 -0.1264 0.2352 0.2306 0.2743 -0.3028 -0.1705 72. (0.00019) RY ( 5) C 3 s( 2.19%)p 6.59( 14.45%)d37.98( 83.35%) 0.0000 -0.0051 -0.0135 0.1474 0.0244 -0.3445 -0.0101 0.0870 0.0026 -0.1327 -0.8146 0.0566 0.2818 -0.2892 -0.0606 73. (0.00013) RY ( 6) C 3 s( 14.57%)p 0.76( 11.11%)d 5.10( 74.32%) 0.0000 -0.0025 0.3515 -0.1488 0.0142 -0.2468 -0.0109 0.0865 0.0041 -0.2058 -0.2242 -0.3107 -0.2958 0.6620 -0.2657 74. (0.00007) RY ( 7) C 3 s( 1.35%)p17.76( 24.02%)d55.17( 74.63%) 75. (0.00004) RY ( 8) C 3 s( 22.80%)p 0.33( 7.50%)d 3.06( 69.70%) 76. (0.00001) RY ( 9) C 3 s( 75.08%)p 0.02( 1.32%)d 0.31( 23.60%) 77. (0.00000) RY (10) C 3 s( 0.45%)p 2.81( 1.27%)d99.99( 98.28%) 78. (0.00235) RY ( 1) C 4 s( 2.69%)p33.58( 90.20%)d 2.65( 7.11%) 0.0000 -0.0094 0.1628 -0.0162 -0.0151 -0.7087 -0.0031 -0.2201 -0.0131 -0.5924 -0.1707 -0.0638 -0.1475 -0.0615 0.1113 79. (0.00147) RY ( 2) C 4 s( 0.02%)p99.99( 84.03%)d99.99( 15.94%) 0.0000 -0.0014 0.0152 -0.0007 -0.0122 -0.6078 0.0071 0.3358 0.0109 0.5982 -0.2351 0.0863 0.1406 -0.1334 -0.2432 80. (0.00016) RY ( 3) C 4 s( 18.13%)p 4.27( 77.38%)d 0.25( 4.49%) 0.0000 0.0116 0.3482 -0.2447 -0.0045 0.1163 -0.0175 0.7922 0.0077 -0.3638 0.1095 -0.0155 -0.0155 -0.1407 -0.1125 81. (0.00013) RY ( 4) C 4 s( 52.35%)p 0.31( 16.18%)d 0.60( 31.47%) 0.0000 -0.0040 0.6930 -0.2080 0.0123 -0.0707 0.0093 -0.3544 0.0030 0.1758 0.4728 0.0555 0.1682 0.0914 -0.2268 82. (0.00002) RY ( 5) C 4 s( 10.22%)p 0.96( 9.83%)d 7.82( 79.94%) 83. (0.00001) RY ( 6) C 4 s( 6.84%)p 1.05( 7.18%)d12.56( 85.98%) 84. (0.00000) RY ( 7) C 4 s( 21.67%)p 0.15( 3.24%)d 3.47( 75.10%) 85. (0.00000) RY ( 8) C 4 s( 59.00%)p 0.03( 1.54%)d 0.67( 39.46%) 86. (0.00000) RY ( 9) C 4 s( 23.96%)p 0.11( 2.70%)d 3.06( 73.35%) 87. (0.00000) RY (10) C 4 s( 5.13%)p 1.56( 8.02%)d16.93( 86.85%) 88. (0.00069) RY ( 1) H 5 s(100.00%) -0.0002 1.0000 89. (0.00135) RY ( 1) H 6 s(100.00%) -0.0021 1.0000 90. (0.00098) RY ( 1) H 7 s(100.00%) -0.0011 1.0000 91. (0.00158) RY ( 1) H 8 s(100.00%) -0.0029 1.0000 92. (0.00190) RY ( 1) H 9 s(100.00%) -0.0033 1.0000 93. (0.00132) RY ( 1)Br 10 s( 6.94%)p 5.07( 35.20%)d 8.34( 57.86%) 0.0000 0.0000 0.0000 0.0077 0.2630 0.0025 0.0120 0.0017 0.0000 0.0000 0.0266 -0.2054 0.0000 0.0000 -0.0192 0.3636 0.0000 0.0000 -0.0061 -0.4201 0.0000 -0.3254 0.0000 0.4667 0.0000 -0.2350 0.0000 -0.1693 0.0000 -0.4135 94. (0.00118) RY ( 2)Br 10 s( 0.07%)p99.99( 34.11%)d99.99( 65.82%) 0.0000 0.0000 0.0000 0.0010 0.0266 0.0002 0.0006 0.0005 0.0000 0.0000 0.0035 -0.3610 0.0000 0.0000 0.0000 -0.4138 0.0000 0.0000 -0.0001 -0.1988 0.0000 0.1795 0.0000 0.1696 0.0000 -0.1834 0.0000 0.7419 0.0000 -0.1147 95. (0.00079) RY ( 3)Br 10 s( 20.55%)p 2.47( 50.73%)d 1.40( 28.72%) 0.0000 0.0000 0.0000 0.0151 0.4456 -0.0787 0.0240 0.0032 0.0000 0.0000 0.0518 -0.5452 0.0000 0.0000 -0.0357 0.2746 0.0000 0.0000 -0.0147 0.3612 0.0000 -0.3023 0.0000 -0.3310 0.0000 0.2014 0.0000 0.1839 0.0000 0.1089 96. (0.00011) RY ( 4)Br 10 s( 2.43%)p 4.13( 10.02%)d36.07( 87.55%) 0.0000 0.0000 0.0000 -0.0009 0.1420 0.0462 -0.0417 0.0155 0.0000 0.0000 -0.0033 0.2406 0.0000 0.0000 0.0018 -0.1504 0.0000 0.0000 0.0024 -0.1404 0.0000 -0.5559 0.0000 0.1476 0.0000 -0.2602 0.0000 0.1317 0.0000 0.6780 97. (0.00006) RY ( 5)Br 10 s( 9.97%)p 2.75( 27.47%)d 6.27( 62.55%) 98. (0.00004) RY ( 6)Br 10 s( 1.79%)p 1.63( 2.91%)d53.20( 95.30%) 99. (0.00002) RY ( 7)Br 10 s( 79.12%)p 0.04( 3.53%)d 0.22( 17.36%) 100. (0.00001) RY ( 8)Br 10 s( 71.96%)p 0.14( 10.39%)d 0.25( 17.65%) 101. (0.00000) RY ( 9)Br 10 s( 5.92%)p10.23( 60.52%)d 5.67( 33.56%) 102. (0.00000) RY (10)Br 10 s( 2.89%)p22.43( 64.75%)d11.21( 32.36%) 103. (0.00000) RY (11)Br 10 s( 99.80%)p 0.00( 0.05%)d 0.00( 0.15%) 104. (0.00000) RY (12)Br 10 s( 98.47%)p 0.01( 0.78%)d 0.01( 0.75%) 105. (0.00208) RY ( 1) H 11 s(100.00%) -0.0048 1.0000 106. (0.00099) RY ( 1) H 12 s(100.00%) -0.0008 1.0000 107. (0.00128) RY ( 1) H 13 s(100.00%) -0.0017 1.0000 108. (0.00101) RY ( 1) H 14 s(100.00%) -0.0016 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 =============================================================================== 20. LP ( 2)Br 10 -- -- 15.1 290.5 -- -- -- -- 21. LP ( 3)Br 10 -- -- 98.3 233.4 -- -- -- -- 22. BD ( 1) C 1- C 2 75.1 256.8 74.9 258.5 1.6 105.7 74.4 2.5 26. BD ( 1) C 2- C 3 117.7 205.1 119.4 207.6 2.7 62.2 22.5 2.3 27. BD ( 1) C 2-Br 10 101.5 324.6 102.7 324.4 1.2 -- -- -- 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 20. LP ( 2)Br 10 35. BD*( 1) C 1- C 2 0.59 0.66 0.018 20. LP ( 2)Br 10 39. BD*( 1) C 2- C 3 0.54 0.66 0.017 20. LP ( 2)Br 10 41. BD*( 1) C 2- H 11 1.58 0.75 0.031 21. LP ( 3)Br 10 35. BD*( 1) C 1- C 2 1.30 0.65 0.026 21. LP ( 3)Br 10 38. BD*( 1) C 1- H 14 0.74 0.72 0.021 21. LP ( 3)Br 10 39. BD*( 1) C 2- C 3 1.57 0.65 0.029 21. LP ( 3)Br 10 43. BD*( 1) C 3- H 8 0.56 0.72 0.018 21. LP ( 3)Br 10 46. BD*( 1) C 4- H 6 0.87 0.74 0.023 22. BD ( 1) C 1- C 2 39. BD*( 1) C 2- C 3 0.50 0.93 0.019 22. BD ( 1) C 1- C 2 42. BD*( 1) C 3- C 4 1.89 0.94 0.038 22. BD ( 1) C 1- C 2 69. RY ( 2) C 3 1.31 1.41 0.038 23. BD ( 1) C 1- H 12 39. BD*( 1) C 2- C 3 2.94 0.85 0.045 24. BD ( 1) C 1- H 13 41. BD*( 1) C 2- H 11 2.54 0.94 0.044 24. BD ( 1) C 1- H 13 60. RY ( 3) C 2 0.51 1.49 0.025 25. BD ( 1) C 1- H 14 40. BD*( 1) C 2-Br 10 6.06 0.51 0.050 26. BD ( 1) C 2- C 3 36. BD*( 1) C 1- H 12 1.25 1.00 0.032 26. BD ( 1) C 2- C 3 45. BD*( 1) C 4- H 5 1.09 1.01 0.030 26. BD ( 1) C 2- C 3 48. RY ( 1) C 1 1.27 1.38 0.037 26. BD ( 1) C 2- C 3 78. RY ( 1) C 4 1.20 1.39 0.037 27. BD ( 1) C 2-Br 10 38. BD*( 1) C 1- H 14 2.46 0.92 0.043 27. BD ( 1) C 2-Br 10 43. BD*( 1) C 3- H 8 2.20 0.92 0.040 27. BD ( 1) C 2-Br 10 49. RY ( 2) C 1 0.93 1.24 0.030 27. BD ( 1) C 2-Br 10 68. RY ( 1) C 3 0.70 1.47 0.029 28. BD ( 1) C 2- H 11 37. BD*( 1) C 1- H 13 2.40 0.95 0.043 28. BD ( 1) C 2- H 11 44. BD*( 1) C 3- H 9 2.33 0.95 0.042 28. BD ( 1) C 2- H 11 68. RY ( 1) C 3 0.65 1.48 0.028 29. BD ( 1) C 3- C 4 35. BD*( 1) C 1- C 2 1.85 0.89 0.036 29. BD ( 1) C 3- C 4 58. RY ( 1) C 2 0.85 1.31 0.030 30. BD ( 1) C 3- H 8 40. BD*( 1) C 2-Br 10 6.88 0.50 0.052 30. BD ( 1) C 3- H 8 46. BD*( 1) C 4- H 6 2.64 0.92 0.044 30. BD ( 1) C 3- H 8 79. RY ( 2) C 4 0.71 1.38 0.028 31. BD ( 1) C 3- H 9 41. BD*( 1) C 2- H 11 2.63 0.93 0.044 31. BD ( 1) C 3- H 9 47. BD*( 1) C 4- H 7 2.47 0.92 0.042 31. BD ( 1) C 3- H 9 79. RY ( 2) C 4 0.52 1.38 0.024 32. BD ( 1) C 4- H 5 39. BD*( 1) C 2- C 3 3.37 0.84 0.047 32. BD ( 1) C 4- H 5 70. RY ( 3) C 3 0.52 1.67 0.026 33. BD ( 1) C 4- H 6 43. BD*( 1) C 3- H 8 2.42 0.90 0.042 33. BD ( 1) C 4- H 6 68. RY ( 1) C 3 0.68 1.45 0.028 34. BD ( 1) C 4- H 7 44. BD*( 1) C 3- H 9 2.56 0.91 0.043 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H9Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.18641 2. CR ( 1) C 2 1.99999 -10.24783 3. CR ( 1) C 3 1.99999 -10.19292 4. CR ( 1) C 4 1.99999 -10.17530 5. CR ( 1)Br 10 2.00000 -475.20440 6. CR ( 2)Br 10 2.00000 -50.83747 7. CR ( 3)Br 10 1.99990 -27.23955 8. CR ( 4)Br 10 2.00000 -23.33986 9. CR ( 5)Br 10 1.99998 -39.54763 10. CR ( 6)Br 10 2.00000 -23.33649 11. CR ( 7)Br 10 1.99999 -39.54614 12. CR ( 8)Br 10 2.00000 -23.33394 13. CR ( 9)Br 10 2.00000 -39.54505 14. CR (10)Br 10 1.99999 -2.63060 15. CR (11)Br 10 2.00000 -2.62820 16. CR (12)Br 10 2.00000 -2.62515 17. CR (13)Br 10 2.00000 -2.63053 18. CR (14)Br 10 2.00000 -2.62542 19. LP ( 1)Br 10 1.99691 -0.68025 20. LP ( 2)Br 10 1.98673 -0.27815 41(v),35(v),39(v) 21. LP ( 3)Br 10 1.97953 -0.27500 39(v),35(v),46(r),38(r) 43(r) 22. BD ( 1) C 1- C 2 1.99023 -0.54931 42(v),69(v),39(g) 23. BD ( 1) C 1- H 12 1.98918 -0.47008 39(v) 24. BD ( 1) C 1- H 13 1.98980 -0.46954 41(v),60(v) 25. BD ( 1) C 1- H 14 1.97445 -0.46886 40(v) 26. BD ( 1) C 2- C 3 1.98658 -0.54502 48(v),36(v),78(v),45(v) 27. BD ( 1) C 2-Br 10 1.98226 -0.47725 38(v),43(v),49(v),68(v) 28. BD ( 1) C 2- H 11 1.98219 -0.49629 37(v),44(v),68(v) 29. BD ( 1) C 3- C 4 1.99027 -0.51422 35(v),58(v) 30. BD ( 1) C 3- H 8 1.96284 -0.46050 40(v),46(v),79(v) 31. BD ( 1) C 3- H 9 1.98066 -0.46236 41(v),47(v),79(v) 32. BD ( 1) C 4- H 5 1.98912 -0.45985 39(v),70(v) 33. BD ( 1) C 4- H 6 1.99053 -0.45966 43(v),68(v) 34. BD ( 1) C 4- H 7 1.99093 -0.45972 44(v) ------ non-Lewis ---------------------------------- 35. BD*( 1) C 1- C 2 0.01256 0.37966 36. BD*( 1) C 1- H 12 0.00515 0.45936 37. BD*( 1) C 1- H 13 0.00785 0.45250 38. BD*( 1) C 1- H 14 0.01015 0.44607 39. BD*( 1) C 2- C 3 0.02384 0.37705 40. BD*( 1) C 2-Br 10 0.05704 0.03943 41. BD*( 1) C 2- H 11 0.01923 0.47202 42. BD*( 1) C 3- C 4 0.00628 0.39305 43. BD*( 1) C 3- H 8 0.01548 0.44494 44. BD*( 1) C 3- H 9 0.01471 0.45405 45. BD*( 1) C 4- H 5 0.00451 0.46283 46. BD*( 1) C 4- H 6 0.01013 0.46157 47. BD*( 1) C 4- H 7 0.00715 0.45624 48. RY ( 1) C 1 0.00250 0.83785 49. RY ( 2) C 1 0.00193 0.75850 50. RY ( 3) C 1 0.00032 1.66674 51. RY ( 4) C 1 0.00014 1.36264 52. RY ( 5) C 1 0.00008 1.47568 53. RY ( 6) C 1 0.00001 1.96991 54. RY ( 7) C 1 0.00001 1.98844 55. RY ( 8) C 1 0.00000 2.10288 56. RY ( 9) C 1 0.00000 1.84282 57. RY (10) C 1 0.00000 3.54493 58. RY ( 1) C 2 0.00401 0.79616 59. RY ( 2) C 2 0.00314 0.78693 60. RY ( 3) C 2 0.00300 1.01601 61. RY ( 4) C 2 0.00074 1.75330 62. RY ( 5) C 2 0.00043 1.89361 63. RY ( 6) C 2 0.00037 1.96514 64. RY ( 7) C 2 0.00022 2.03420 65. RY ( 8) C 2 0.00007 2.00679 66. RY ( 9) C 2 0.00001 2.48937 67. RY (10) C 2 0.00000 3.12707 68. RY ( 1) C 3 0.00338 0.98848 69. RY ( 2) C 3 0.00249 0.86313 70. RY ( 3) C 3 0.00074 1.20587 71. RY ( 4) C 3 0.00027 1.85123 72. RY ( 5) C 3 0.00019 1.88861 73. RY ( 6) C 3 0.00013 1.77138 74. RY ( 7) C 3 0.00007 1.76207 75. RY ( 8) C 3 0.00004 2.32384 76. RY ( 9) C 3 0.00001 3.57459 77. RY (10) C 3 0.00000 1.91543 78. RY ( 1) C 4 0.00235 0.84845 79. RY ( 2) C 4 0.00147 0.92258 80. RY ( 3) C 4 0.00016 0.91154 81. RY ( 4) C 4 0.00013 1.58992 82. RY ( 5) C 4 0.00002 1.84007 83. RY ( 6) C 4 0.00001 1.79638 84. RY ( 7) C 4 0.00000 1.93553 85. RY ( 8) C 4 0.00000 3.29003 86. RY ( 9) C 4 0.00000 2.42722 87. RY (10) C 4 0.00000 2.08183 88. RY ( 1) H 5 0.00069 0.65886 89. RY ( 1) H 6 0.00135 0.68677 90. RY ( 1) H 7 0.00098 0.67198 91. RY ( 1) H 8 0.00158 0.67729 92. RY ( 1) H 9 0.00190 0.66774 93. RY ( 1)Br 10 0.00132 0.55918 94. RY ( 2)Br 10 0.00118 0.55482 95. RY ( 3)Br 10 0.00079 0.55773 96. RY ( 4)Br 10 0.00011 0.65353 97. RY ( 5)Br 10 0.00006 1.00506 98. RY ( 6)Br 10 0.00004 0.58010 99. RY ( 7)Br 10 0.00002 4.33691 100. RY ( 8)Br 10 0.00001 1.44034 101. RY ( 9)Br 10 0.00000 0.91235 102. RY (10)Br 10 0.00000 0.72339 103. RY (11)Br 10 0.00000 36.80304 104. RY (12)Br 10 0.00000 40.99239 105. RY ( 1) H 11 0.00208 0.61752 106. RY ( 1) H 12 0.00099 0.65568 107. RY ( 1) H 13 0.00128 0.66706 108. RY ( 1) H 14 0.00101 0.66972 ------------------------------- Total Lewis 67.76203 ( 99.6500%) Valence non-Lewis 0.19408 ( 0.2854%) Rydberg non-Lewis 0.04389 ( 0.0645%) ------------------------------- Total unit 1 68.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 10 3 END BOND S 1 2 S 1 12 S 1 13 S 1 14 S 2 3 S 2 10 S 2 11 S 3 4 S 3 8 S 3 9 S 4 5 S 4 6 S 4 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.04703920 1 1 0 21 0 1.000 1.000 2 19/19 0.04502312 19 27 0 0 0 0.081 0.054 QPNRT(19/19): D(0)=0.04703920; D(w)=0.04502312; dbmax=0.081; dbrms=0.054 Timing(sec): search=0.35; Gram matrix=0.01; minimize=0.00; other=0.13 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 0 0 0 1 1 0 0 0 3. C 0 1 0 1 0 0 0 1 1 0 0 0 0 0 4. C 0 0 1 0 1 1 1 0 0 0 0 0 0 0 5. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 6. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 8. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 10. Br 0 1 0 0 0 0 0 0 0 3 0 0 0 0 11. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 12. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 13. H 1 0 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 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 70.34 2 2.84 C 1- C 2, ( C 1- H 14), ( C 2-Br 10), Br 10 3 2.71 C 2- C 3, ( C 2-Br 10), ( C 3- H 8), Br 10 4 1.98 C 3- C 4, ( C 3- H 8), ( C 4- H 6), H 8 5 1.91 C 1- C 2, ( C 1- H 12), ( C 2- C 3), C 3 6 1.90 C 1- C 2, ( C 1- H 13), ( C 2- H 11), H 13 7 1.90 C 3- C 4, ( C 3- H 9), ( C 4- H 7), H 7 8 1.82 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 9 1.80 ( C 2- C 3), C 3- C 4, ( C 4- H 5), C 2 10 1.80 C 1- C 2, ( C 1- H 14), ( C 2-Br 10), H 14 11 1.79 C 3- C 4, ( C 3- H 8), ( C 4- H 6), H 6 12 1.72 C 1- C 2, ( C 1- H 13), ( C 2- H 11), H 11 13 1.67 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 14 1.67 C 3- C 4, ( C 3- H 9), ( C 4- H 7), H 9 15 1.24 C 2- C 3, ( C 2- H 11), ( C 3- H 9), H 11 16 1.15 C 2- C 3, ( C 2- H 11), ( C 3- H 9), H 9 17 0.73 C 2- C 3, ( C 2-Br 10), ( C 3- H 8), H 8 18 0.57 C 1- C 2, ( C 1- H 12), ( C 2- C 3), H 12 19 0.47 ( C 2- C 3), C 3- C 4, ( C 4- H 5), H 5 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0182 1.0725 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0725 0.0180 1.0457 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9868 --- 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0858 --- 0.0531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0457 0.0191 1.0611 0.0000 0.0000 0.0000 0.9280 0.9405 c 0.0000 0.9925 --- 1.0198 0.0000 0.0000 0.0000 0.6951 0.7051 i 0.0000 0.0531 --- 0.0412 0.0000 0.0000 0.0000 0.2329 0.2354 4. C t 0.0000 0.0000 1.0611 0.0167 0.9773 0.9624 0.9644 0.0000 0.0000 c 0.0000 0.0000 1.0198 --- 0.7425 0.7316 0.7397 0.0000 0.0000 i 0.0000 0.0000 0.0412 --- 0.2348 0.2308 0.2247 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.9773 0.0047 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7425 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2348 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.9624 0.0000 0.0179 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7316 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2308 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9644 0.0000 0.0000 0.0190 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7397 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2247 0.0000 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.9280 0.0000 0.0000 0.0000 0.0000 0.0271 0.0000 c 0.0000 0.0000 0.6951 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.2329 0.0000 0.0000 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.9405 0.0000 0.0000 0.0000 0.0000 0.0000 0.0282 c 0.0000 0.0000 0.7051 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.2354 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. Br t 0.0000 0.9192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.9398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7263 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2359 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 ---- ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.9752 0.9638 0.9536 c 0.0000 0.0000 0.7300 0.7263 0.7177 i 0.0000 0.0000 0.2452 0.2374 0.2359 2. C t 0.9192 0.9398 0.0000 0.0000 0.0000 c 0.7946 0.6821 0.0000 0.0000 0.0000 i 0.1247 0.2577 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 10. Br t 3.0555 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0296 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0057 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0190 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0180 c 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9651 3.1608 0.8043 7.9665 2. C 3.9773 3.4560 0.5213 7.9906 3. C 3.9752 3.4125 0.5627 7.9886 4. C 3.9651 3.2335 0.7316 7.9637 5. H 0.9773 0.7425 0.2348 1.9639 6. H 0.9624 0.7316 0.2308 1.9605 7. H 0.9644 0.7397 0.2247 1.9667 8. H 0.9280 0.6951 0.2329 1.9101 9. H 0.9405 0.7051 0.2354 1.9372 10. Br 0.9192 0.7946 0.1247 7.9494 11. H 0.9398 0.6821 0.2577 1.9389 12. H 0.9752 0.7300 0.2452 1.9618 13. H 0.9638 0.7263 0.2374 1.9656 14. H 0.9536 0.7177 0.2359 1.9433 $NRTSTR STR ! Wgt=70.34%; rhoNL=0.23797; D(0)=0.04704 LONE 10 3 END BOND S 1 2 S 1 12 S 1 13 S 1 14 S 2 3 S 2 10 S 2 11 S 3 4 S 3 8 S 3 9 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=2.84%; rhoNL=1.74025; D(0)=0.12698 LONE 10 4 END BOND D 1 2 S 1 12 S 1 13 S 2 3 S 2 11 S 3 4 S 3 8 S 3 9 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=2.71%; rhoNL=1.72533; D(0)=0.12643 LONE 10 4 END BOND S 1 2 S 1 12 S 1 13 S 1 14 D 2 3 S 2 11 S 3 4 S 3 9 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=1.98%; rhoNL=2.10889; D(0)=0.13977 LONE 8 1 10 3 END BOND S 1 2 S 1 12 S 1 13 S 1 14 S 2 3 S 2 10 S 2 11 D 3 4 S 3 9 S 4 5 S 4 7 END END STR ! Wgt=1.91%; rhoNL=1.95492; D(0)=0.13457 LONE 3 1 10 3 END BOND D 1 2 S 1 13 S 1 14 S 2 10 S 2 11 S 3 4 S 3 8 S 3 9 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=1.90%; rhoNL=2.09785; D(0)=0.13941 LONE 10 3 13 1 END BOND D 1 2 S 1 12 S 1 14 S 2 3 S 2 10 S 3 4 S 3 8 S 3 9 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=1.90%; rhoNL=2.10195; D(0)=0.13954 LONE 7 1 10 3 END BOND S 1 2 S 1 12 S 1 13 S 1 14 S 2 3 S 2 10 S 2 11 D 3 4 S 3 8 S 4 5 S 4 6 END END STR ! Wgt=1.82%; rhoNL=2.14222; D(0)=0.14087 LONE 1 1 10 3 END BOND S 1 12 S 1 13 S 1 14 D 2 3 S 2 10 S 2 11 S 3 8 S 3 9 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=1.80%; rhoNL=1.92165; D(0)=0.13343 LONE 2 1 10 3 END BOND S 1 2 S 1 12 S 1 13 S 1 14 S 2 10 S 2 11 D 3 4 S 3 8 S 3 9 S 4 6 S 4 7 END END STR ! Wgt=1.80%; rhoNL=2.14135; D(0)=0.14084 LONE 10 3 14 1 END BOND D 1 2 S 1 12 S 1 13 S 2 3 S 2 11 S 3 4 S 3 8 S 3 9 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=1.79%; rhoNL=2.09079; D(0)=0.13917 LONE 6 1 10 3 END BOND S 1 2 S 1 12 S 1 13 S 1 14 S 2 3 S 2 10 S 2 11 D 3 4 S 3 9 S 4 5 S 4 7 END END STR ! Wgt=1.72%; rhoNL=2.12088; D(0)=0.14017 LONE 10 3 11 1 END BOND D 1 2 S 1 12 S 1 14 S 2 3 S 2 10 S 3 4 S 3 8 S 3 9 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=1.67%; rhoNL=2.13563; D(0)=0.14065 LONE 4 1 10 3 END BOND S 1 12 S 1 13 S 1 14 D 2 3 S 2 10 S 2 11 S 3 8 S 3 9 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=1.67%; rhoNL=2.11817; D(0)=0.14008 LONE 9 1 10 3 END BOND S 1 2 S 1 12 S 1 13 S 1 14 S 2 3 S 2 10 S 2 11 D 3 4 S 3 8 S 4 5 S 4 6 END END STR ! Wgt=1.24%; rhoNL=2.10935; D(0)=0.13979 LONE 10 3 11 1 END BOND S 1 2 S 1 12 S 1 13 S 1 14 D 2 3 S 2 10 S 3 4 S 3 8 S 4 5 S 4 6 S 4 7 END END STR ! Wgt=1.15%; rhoNL=2.08934; D(0)=0.13912 LONE 9 1 10 3 END BOND S 1 2 S 1 12 S 1 13 S 1 14 D 2 3 S 2 10 S 3 4 S 3 8 S 4 5 S 4 6 S 4 7 END END $END NBO analysis completed in 0.94 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 52708280 words (402.13 MB) Maximum scratch memory used by G16NBO was 26585 words (0.20 MB) Opening RunExU unformatted file "/scratch/webmo-13362/513492/Gau-13189.EUF" Read unf file /scratch/webmo-13362/513492/Gau-13189.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C4H9Br S-2-bromobutane NAtoms= 14 NBasis= 108 NBsUse= 108 ICharg= 0 Multip= 1 NE= 68 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 14 LenBuf= 4000 NRI=1 N= 14 Recovered energy= -2729.57041137 dipole= -0.997119985098 0.680873583194 0.169786917621 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C4H9Br1\BESSELMAN\03-Aug-2020 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent =Acetonitrile) Geom=Connectivity\\C4H9Br S-2-bromobutane\\0,1\C\C,1,1. 519632781\C,2,1.524255222,1,114.2288345\C,3,1.529886198,2,115.1817358, 1,-175.5519064,0\H,4,1.09505901,3,110.5389693,2,177.5643814,0\H,4,1.09 4535238,3,111.0602596,2,-62.32999427,0\H,4,1.096629093,3,111.0617704,2 ,57.87662037,0\H,3,1.100308868,2,105.8927364,1,-54.7047188,0\H,3,1.097 097697,2,109.1311214,1,59.45177827,0\Br,2,2.028727494,1,107.914519,3,1 22.005327,0\H,2,1.091608683,1,111.3234234,3,-126.8732725,0\H,1,1.09316 8176,2,111.5443607,3,-178.7259112,0\H,1,1.094711504,2,111.1770462,3,-5 7.27263394,0\H,1,1.097652208,2,108.929973,3,61.88486143,0\\Version=ES6 4L-G16RevC.01\State=1-A\HF=-2729.5704114\RMSD=5.615e-09\Dipole=0.67862 76,-0.9399895,-0.3775567\Quadrupole=-0.4769186,0.4540661,0.0228525,-0. 0686492,-0.0237452,0.6898929\PG=C01 [X(C4H9Br1)]\\@ The archive entry for this job was punched. JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 0 hours 3 minutes 2.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 15.7 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 3 13:18:07 2020.