Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/456308/Gau-15498.inp" -scrdir="/scratch/webmo-13362/456308/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15499. 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 13-Feb-2020 ****************************************** %NProcShared=6 Will use up to 6 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) 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=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ---- ClF5 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 F 1 B4 3 A3 2 D2 0 F 1 B5 2 A4 3 D3 0 Variables: B1 1.69863 B2 1.65334 B3 1.69863 B4 1.69863 B5 1.69863 A1 85.59987 A2 89.66275 A3 85.59987 A4 89.66275 D1 -85.61279 D2 180. D3 85.61279 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.698630 3 9 0 1.648464 0.000000 0.126846 4 9 0 0.129937 1.693623 0.009998 5 9 0 0.259874 0.000000 -1.678633 6 9 0 0.129937 -1.693623 0.009998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 F 1.698630 0.000000 3 F 1.653337 2.277704 0.000000 4 F 1.698630 2.395145 2.277704 0.000000 5 F 1.698630 3.387246 2.277704 2.395145 0.000000 6 F 1.698630 2.395145 2.277704 3.387246 2.395145 6 6 F 0.000000 Stoichiometry ClF5 Framework group C4V[C4(FCl),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000000 -0.000000 0.315671 2 9 0 -0.000000 1.693623 0.185350 3 9 0 0.000000 0.000000 -1.337666 4 9 0 -1.693623 -0.000000 0.185350 5 9 0 0.000000 -1.693623 0.185350 6 9 0 1.693623 -0.000000 0.185350 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3900320 3.3900320 2.3184974 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+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 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+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 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 192 primitive gaussians, 94 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.7946920867 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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. One-electron integrals computed using PRISM. NBasis= 94 RedAO= T EigKep= 1.53D-03 NBF= 40 10 22 22 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 22 22 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (B1) (A1) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (B2) (E) (E) (B1) (E) (E) (A2) (A1) (B1) (E) (E) (B2) (E) (E) (A2) (B2) (E) (E) (B1) (A1) (E) (E) (A1) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=15492535. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -958.983663591 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (B1) (A1) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (B2) (E) (E) (B1) (E) (E) (A1) (B1) (A2) (E) (E) (B2) (E) (E) (A2) (B1) (B2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.96237 -24.79141 -24.74127 -24.74126 -24.74126 Alpha occ. eigenvalues -- -24.74126 -9.82805 -7.59106 -7.59106 -7.58387 Alpha occ. eigenvalues -- -1.35485 -1.22826 -1.22422 -1.22422 -1.18776 Alpha occ. eigenvalues -- -0.93079 -0.65792 -0.65792 -0.65258 -0.50616 Alpha occ. eigenvalues -- -0.50616 -0.49497 -0.47915 -0.45598 -0.43562 Alpha occ. eigenvalues -- -0.43562 -0.43440 -0.42501 -0.42501 -0.40588 Alpha occ. eigenvalues -- -0.37265 Alpha virt. eigenvalues -- -0.16340 -0.08645 -0.08645 0.30514 0.37019 Alpha virt. eigenvalues -- 0.37019 0.44806 0.49982 0.55192 0.55192 Alpha virt. eigenvalues -- 0.74777 0.75452 1.02868 1.04951 1.09067 Alpha virt. eigenvalues -- 1.09067 1.09107 1.12112 1.12329 1.12329 Alpha virt. eigenvalues -- 1.17114 1.24790 1.24790 1.27858 1.36304 Alpha virt. eigenvalues -- 1.40026 1.40026 1.44683 1.46912 1.70962 Alpha virt. eigenvalues -- 1.71554 1.71554 1.73287 1.79447 1.79447 Alpha virt. eigenvalues -- 1.81390 1.81993 1.82522 1.84402 1.84402 Alpha virt. eigenvalues -- 1.87749 1.88959 1.88959 1.93286 1.93583 Alpha virt. eigenvalues -- 1.95361 1.95438 1.95819 1.95819 2.04449 Alpha virt. eigenvalues -- 2.07027 2.07027 2.24850 2.24850 2.57158 Alpha virt. eigenvalues -- 2.70817 2.88148 3.79133 3.83139 4.32227 Alpha virt. eigenvalues -- 4.32227 4.38093 6.40907 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (E)--O Eigenvalues -- -101.96237 -24.79141 -24.74127 -24.74126 -24.74126 1 1 Cl 1S 0.99603 -0.00001 -0.00002 -0.00000 0.00000 2 2S 0.01521 0.00001 -0.00001 -0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00012 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00012 0.00011 0.00003 0.00000 0.00000 6 3S -0.02052 -0.00060 -0.00149 -0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.00023 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00002 -0.00022 -0.00007 -0.00000 0.00000 10 4S -0.00020 -0.00040 0.00028 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00140 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00069 0.00020 -0.00041 -0.00000 0.00000 14 5XX 0.00762 0.00019 0.00083 -0.00045 0.00000 15 5YY 0.00762 0.00019 0.00083 0.00045 0.00000 16 5ZZ 0.00764 0.00067 0.00033 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00005 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S -0.00004 0.00001 0.49657 0.49650 0.00000 21 2S -0.00016 0.00010 0.01014 0.00975 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.00004 23 2PY -0.00002 -0.00002 -0.00029 -0.00022 0.00000 24 2PZ 0.00002 -0.00004 0.00002 0.00003 0.00000 25 3S 0.00077 -0.00019 0.00649 0.00757 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00004 27 3PY -0.00025 0.00007 0.00024 -0.00000 0.00000 28 3PZ -0.00007 0.00017 0.00003 -0.00003 0.00000 29 4XX -0.00011 0.00009 -0.00381 -0.00398 0.00000 30 4YY -0.00017 0.00002 -0.00389 -0.00412 0.00000 31 4ZZ -0.00012 -0.00001 -0.00372 -0.00408 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 -0.00008 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 34 4YZ 0.00003 -0.00011 0.00000 0.00002 0.00000 35 3 F 1S -0.00007 0.99300 0.00007 0.00000 0.00000 36 2S -0.00036 0.01956 0.00044 0.00000 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 -0.00004 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00054 0.00004 0.00000 0.00000 40 3S 0.00154 0.01514 -0.00126 -0.00000 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00011 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00037 -0.00006 -0.00028 -0.00000 0.00000 44 4XX -0.00025 -0.00807 0.00022 0.00012 0.00000 45 4YY -0.00025 -0.00807 0.00022 -0.00012 0.00000 46 4ZZ -0.00033 -0.00823 0.00021 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00011 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S -0.00004 0.00001 0.49657 -0.49650 0.70209 51 2S -0.00016 0.00010 0.01014 -0.00975 0.01340 52 2PX 0.00002 0.00002 0.00029 -0.00022 0.00028 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00002 -0.00004 0.00002 -0.00003 0.00002 55 3S 0.00077 -0.00019 0.00649 -0.00757 0.01217 56 3PX 0.00025 -0.00007 -0.00024 -0.00000 0.00031 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ -0.00007 0.00017 0.00003 0.00003 0.00004 59 4XX -0.00017 0.00002 -0.00389 0.00412 -0.00600 60 4YY -0.00011 0.00009 -0.00381 0.00398 -0.00601 61 4ZZ -0.00012 -0.00001 -0.00372 0.00408 -0.00601 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ -0.00003 0.00011 -0.00000 0.00002 0.00001 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S -0.00004 0.00001 0.49657 0.49650 0.00000 66 2S -0.00016 0.00010 0.01014 0.00975 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 -0.00004 68 2PY 0.00002 0.00002 0.00029 0.00022 0.00000 69 2PZ 0.00002 -0.00004 0.00002 0.00003 0.00000 70 3S 0.00077 -0.00019 0.00649 0.00757 0.00000 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00004 72 3PY 0.00025 -0.00007 -0.00024 0.00000 0.00000 73 3PZ -0.00007 0.00017 0.00003 -0.00003 0.00000 74 4XX -0.00011 0.00009 -0.00381 -0.00398 0.00000 75 4YY -0.00017 0.00002 -0.00389 -0.00412 0.00000 76 4ZZ -0.00012 -0.00001 -0.00372 -0.00408 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00008 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 79 4YZ -0.00003 0.00011 -0.00000 -0.00002 0.00000 80 6 F 1S -0.00004 0.00001 0.49657 -0.49650 -0.70209 81 2S -0.00016 0.00010 0.01014 -0.00975 -0.01340 82 2PX -0.00002 -0.00002 -0.00029 0.00022 0.00028 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00002 -0.00004 0.00002 -0.00003 -0.00002 85 3S 0.00077 -0.00019 0.00649 -0.00757 -0.01217 86 3PX -0.00025 0.00007 0.00024 0.00000 0.00031 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PZ -0.00007 0.00017 0.00003 0.00003 -0.00004 89 4XX -0.00017 0.00002 -0.00389 0.00412 0.00600 90 4YY -0.00011 0.00009 -0.00381 0.00398 0.00601 91 4ZZ -0.00012 -0.00001 -0.00372 0.00408 0.00601 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00003 -0.00011 0.00000 -0.00002 0.00001 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (E)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -24.74126 -9.82805 -7.59106 -7.59106 -7.58387 1 1 Cl 1S 0.00000 -0.28488 0.00000 0.00000 -0.00509 2 2S 0.00000 1.02375 0.00000 0.00000 0.01946 3 2PX 0.00000 0.00000 0.00000 0.99113 0.00000 4 2PY -0.00012 0.00000 0.99113 0.00000 0.00000 5 2PZ 0.00000 -0.01733 0.00000 0.00000 0.99127 6 3S 0.00000 0.06661 0.00000 0.00000 0.00169 7 3PX 0.00000 0.00000 0.00000 0.02869 0.00000 8 3PY 0.00023 0.00000 0.02869 0.00000 0.00000 9 3PZ 0.00000 -0.00220 0.00000 0.00000 0.02749 10 4S 0.00000 -0.01581 0.00000 0.00000 -0.01035 11 4PX 0.00000 0.00000 0.00000 -0.00507 0.00000 12 4PY -0.00140 0.00000 -0.00507 0.00000 0.00000 13 4PZ 0.00000 0.00304 0.00000 0.00000 -0.00217 14 5XX 0.00000 -0.01283 0.00000 0.00000 0.00156 15 5YY 0.00000 -0.01283 0.00000 0.00000 0.00156 16 5ZZ 0.00000 -0.01350 0.00000 0.00000 -0.00238 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.00147 0.00000 19 5YZ -0.00005 0.00000 -0.00147 0.00000 0.00000 20 2 F 1S 0.70209 -0.00022 0.00004 0.00000 -0.00020 21 2S 0.01340 -0.00099 0.00082 0.00000 -0.00116 22 2PX 0.00000 0.00000 0.00000 -0.00002 0.00000 23 2PY -0.00028 -0.00000 -0.00031 0.00000 0.00007 24 2PZ 0.00002 0.00006 -0.00001 0.00000 0.00002 25 3S 0.01217 0.00405 -0.00145 0.00000 0.00430 26 3PX 0.00000 0.00000 0.00000 0.00006 0.00000 27 3PY -0.00031 0.00035 0.00300 0.00000 -0.00113 28 3PZ 0.00004 -0.00038 -0.00015 0.00000 -0.00015 29 4XX -0.00601 -0.00058 0.00077 0.00000 -0.00071 30 4YY -0.00600 -0.00163 -0.00163 0.00000 -0.00053 31 4ZZ -0.00601 -0.00062 0.00077 0.00000 -0.00089 32 4XY 0.00000 0.00000 0.00000 0.00053 0.00000 33 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00000 34 4YZ -0.00001 0.00015 0.00016 0.00000 0.00054 35 3 F 1S 0.00000 -0.00036 0.00000 0.00000 -0.00043 36 2S 0.00000 -0.00174 0.00000 0.00000 -0.00324 37 2PX 0.00000 0.00000 0.00000 -0.00003 0.00000 38 2PY 0.00004 0.00000 -0.00003 0.00000 0.00000 39 2PZ 0.00000 -0.00004 0.00000 0.00000 -0.00051 40 3S 0.00000 0.00677 0.00000 0.00000 0.01010 41 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 42 3PY -0.00011 0.00000 0.00001 0.00000 0.00000 43 3PZ 0.00000 -0.00015 0.00000 0.00000 0.00535 44 4XX 0.00000 -0.00106 0.00000 0.00000 -0.00237 45 4YY 0.00000 -0.00106 0.00000 0.00000 -0.00237 46 4ZZ 0.00000 -0.00218 0.00000 0.00000 0.00067 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 -0.00066 0.00000 49 4YZ -0.00011 0.00000 -0.00066 0.00000 0.00000 50 4 F 1S 0.00000 -0.00022 0.00000 -0.00004 -0.00020 51 2S 0.00000 -0.00099 0.00000 -0.00082 -0.00116 52 2PX 0.00000 0.00000 0.00000 -0.00031 -0.00007 53 2PY 0.00004 0.00000 -0.00002 0.00000 0.00000 54 2PZ 0.00000 0.00006 0.00000 0.00001 0.00002 55 3S 0.00000 0.00405 0.00000 0.00145 0.00430 56 3PX 0.00000 -0.00035 0.00000 0.00300 0.00113 57 3PY -0.00004 0.00000 0.00006 0.00000 0.00000 58 3PZ 0.00000 -0.00038 0.00000 0.00015 -0.00015 59 4XX 0.00000 -0.00163 0.00000 0.00163 -0.00053 60 4YY 0.00000 -0.00058 0.00000 -0.00077 -0.00071 61 4ZZ 0.00000 -0.00062 0.00000 -0.00077 -0.00089 62 4XY -0.00008 0.00000 -0.00053 0.00000 0.00000 63 4XZ 0.00000 -0.00015 0.00000 0.00016 -0.00054 64 4YZ 0.00001 0.00000 -0.00004 0.00000 0.00000 65 5 F 1S -0.70209 -0.00022 -0.00004 0.00000 -0.00020 66 2S -0.01340 -0.00099 -0.00082 0.00000 -0.00116 67 2PX 0.00000 0.00000 0.00000 -0.00002 0.00000 68 2PY -0.00028 0.00000 -0.00031 0.00000 -0.00007 69 2PZ -0.00002 0.00006 0.00001 0.00000 0.00002 70 3S -0.01217 0.00405 0.00145 0.00000 0.00430 71 3PX 0.00000 0.00000 0.00000 0.00006 0.00000 72 3PY -0.00031 -0.00035 0.00300 0.00000 0.00113 73 3PZ -0.00004 -0.00038 0.00015 0.00000 -0.00015 74 4XX 0.00601 -0.00058 -0.00077 0.00000 -0.00071 75 4YY 0.00600 -0.00163 0.00163 0.00000 -0.00053 76 4ZZ 0.00601 -0.00062 -0.00077 0.00000 -0.00089 77 4XY 0.00000 0.00000 0.00000 -0.00053 0.00000 78 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00000 79 4YZ -0.00001 -0.00015 0.00016 0.00000 -0.00054 80 6 F 1S 0.00000 -0.00022 0.00000 0.00004 -0.00020 81 2S 0.00000 -0.00099 0.00000 0.00082 -0.00116 82 2PX 0.00000 -0.00000 0.00000 -0.00031 0.00007 83 2PY 0.00004 0.00000 -0.00002 0.00000 0.00000 84 2PZ 0.00000 0.00006 0.00000 -0.00001 0.00002 85 3S 0.00000 0.00405 0.00000 -0.00145 0.00430 86 3PX 0.00000 0.00035 0.00000 0.00300 -0.00113 87 3PY -0.00004 0.00000 0.00006 0.00000 0.00000 88 3PZ 0.00000 -0.00038 0.00000 -0.00015 -0.00015 89 4XX 0.00000 -0.00163 0.00000 -0.00163 -0.00053 90 4YY 0.00000 -0.00058 0.00000 0.00077 -0.00071 91 4ZZ 0.00000 -0.00062 0.00000 0.00077 -0.00089 92 4XY 0.00008 0.00000 0.00053 0.00000 0.00000 93 4XZ 0.00000 0.00015 0.00000 0.00016 0.00054 94 4YZ 0.00001 0.00000 -0.00004 0.00000 0.00000 11 12 13 14 15 (A1)--O (A1)--O (E)--O (E)--O (B2)--O Eigenvalues -- -1.35485 -1.22826 -1.22422 -1.22422 -1.18776 1 1 Cl 1S 0.04522 -0.01432 0.00000 0.00000 -0.00000 2 2S -0.19313 0.06285 0.00000 0.00000 -0.00000 3 2PX 0.00000 0.00000 0.00000 0.07471 0.00000 4 2PY 0.00000 0.00000 -0.07471 0.00000 0.00000 5 2PZ 0.04282 0.03908 0.00000 0.00000 0.00000 6 3S 0.42523 -0.13370 0.00000 0.00000 -0.00000 7 3PX 0.00000 0.00000 0.00000 -0.16947 0.00000 8 3PY 0.00000 0.00000 0.16947 0.00000 0.00000 9 3PZ -0.09905 -0.08620 0.00000 0.00000 -0.00000 10 4S -0.00356 -0.02632 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00896 0.00000 12 4PY 0.00000 0.00000 -0.00896 0.00000 0.00000 13 4PZ 0.02869 0.00066 0.00000 0.00000 -0.00000 14 5XX -0.00315 -0.02011 0.00000 0.00000 -0.04356 15 5YY -0.00315 -0.02011 0.00000 0.00000 0.04356 16 5ZZ 0.00351 0.04518 0.00000 0.00000 -0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00999 0.00000 19 5YZ 0.00000 0.00000 -0.00999 0.00000 0.00000 20 2 F 1S -0.06386 0.07236 -0.15973 0.00000 -0.11893 21 2S 0.13393 -0.16077 0.34874 0.00000 0.26493 22 2PX 0.00000 0.00000 0.00000 -0.00874 0.00000 23 2PY -0.04003 0.02489 -0.05140 0.00000 -0.02770 24 2PZ -0.00103 -0.00785 0.00322 0.00000 0.00228 25 3S 0.14648 -0.15698 0.36188 0.00000 0.26605 26 3PX 0.00000 0.00000 0.00000 -0.00852 0.00000 27 3PY -0.03065 0.01901 -0.04145 0.00000 -0.02421 28 3PZ -0.00341 -0.00560 0.00281 0.00000 0.00181 29 4XX -0.00128 -0.00202 0.00056 0.00000 0.00147 30 4YY 0.01023 -0.01034 0.01947 0.00000 0.01429 31 4ZZ -0.00149 -0.00081 0.00080 0.00000 0.00293 32 4XY 0.00000 0.00000 0.00000 0.00208 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 34 4YZ 0.00041 0.00141 -0.00087 0.00000 -0.00051 35 3 F 1S -0.13185 -0.17952 0.00000 0.00000 -0.00000 36 2S 0.28058 0.40280 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.00000 -0.01369 0.00000 38 2PY 0.00000 0.00000 0.01369 0.00000 0.00000 39 2PZ 0.07237 0.04340 0.00000 0.00000 0.00000 40 3S 0.30570 0.39895 0.00000 0.00000 -0.00000 41 3PX 0.00000 0.00000 0.00000 -0.01081 0.00000 42 3PY 0.00000 0.00000 0.01081 0.00000 0.00000 43 3PZ 0.05476 0.03883 0.00000 0.00000 -0.00000 44 4XX -0.00268 0.00302 0.00000 0.00000 -0.00143 45 4YY -0.00268 0.00302 0.00000 0.00000 0.00143 46 4ZZ 0.01947 0.02426 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 -0.00234 0.00000 49 4YZ 0.00000 0.00000 0.00234 0.00000 0.00000 50 4 F 1S -0.06386 0.07236 0.00000 -0.15973 0.11893 51 2S 0.13393 -0.16077 0.00000 0.34874 -0.26493 52 2PX 0.04003 -0.02489 0.00000 0.05140 -0.02770 53 2PY 0.00000 0.00000 0.00874 0.00000 0.00000 54 2PZ -0.00103 -0.00785 0.00000 0.00322 -0.00228 55 3S 0.14648 -0.15698 0.00000 0.36188 -0.26605 56 3PX 0.03065 -0.01901 0.00000 0.04145 -0.02421 57 3PY 0.00000 0.00000 0.00852 0.00000 0.00000 58 3PZ -0.00341 -0.00560 0.00000 0.00281 -0.00181 59 4XX 0.01023 -0.01034 0.00000 0.01947 -0.01429 60 4YY -0.00128 -0.00202 0.00000 0.00056 -0.00147 61 4ZZ -0.00149 -0.00081 0.00000 0.00080 -0.00293 62 4XY 0.00000 0.00000 0.00208 0.00000 0.00000 63 4XZ -0.00041 -0.00141 0.00000 0.00087 -0.00051 64 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 65 5 F 1S -0.06386 0.07236 0.15973 0.00000 -0.11893 66 2S 0.13393 -0.16077 -0.34874 0.00000 0.26493 67 2PX 0.00000 0.00000 0.00000 -0.00874 0.00000 68 2PY 0.04003 -0.02489 -0.05140 0.00000 0.02770 69 2PZ -0.00103 -0.00785 -0.00322 0.00000 0.00228 70 3S 0.14648 -0.15698 -0.36188 0.00000 0.26605 71 3PX 0.00000 0.00000 0.00000 -0.00852 0.00000 72 3PY 0.03065 -0.01901 -0.04145 0.00000 0.02421 73 3PZ -0.00341 -0.00560 -0.00281 0.00000 0.00181 74 4XX -0.00128 -0.00202 -0.00056 0.00000 0.00147 75 4YY 0.01023 -0.01034 -0.01947 0.00000 0.01429 76 4ZZ -0.00149 -0.00081 -0.00080 0.00000 0.00293 77 4XY 0.00000 0.00000 0.00000 -0.00208 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 79 4YZ -0.00041 -0.00141 -0.00087 0.00000 0.00051 80 6 F 1S -0.06386 0.07236 0.00000 0.15973 0.11893 81 2S 0.13393 -0.16077 0.00000 -0.34874 -0.26493 82 2PX -0.04003 0.02489 0.00000 0.05140 0.02770 83 2PY 0.00000 0.00000 0.00874 0.00000 0.00000 84 2PZ -0.00103 -0.00785 0.00000 -0.00322 -0.00228 85 3S 0.14648 -0.15698 0.00000 -0.36188 -0.26605 86 3PX -0.03065 0.01901 0.00000 0.04145 0.02421 87 3PY 0.00000 0.00000 0.00852 0.00000 0.00000 88 3PZ -0.00341 -0.00560 0.00000 -0.00281 -0.00181 89 4XX 0.01023 -0.01034 0.00000 -0.01947 -0.01429 90 4YY -0.00128 -0.00202 0.00000 -0.00056 -0.00147 91 4ZZ -0.00149 -0.00081 0.00000 -0.00080 -0.00293 92 4XY 0.00000 0.00000 -0.00208 0.00000 0.00000 93 4XZ 0.00041 0.00141 0.00000 0.00087 0.00051 94 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 16 17 18 19 20 (A1)--O (E)--O (E)--O (A1)--O (E)--O Eigenvalues -- -0.93079 -0.65792 -0.65792 -0.65258 -0.50616 1 1 Cl 1S 0.07162 0.00000 0.00000 0.01199 0.00000 2 2S -0.30713 0.00000 0.00000 -0.05662 0.00000 3 2PX 0.00000 0.00000 -0.20622 0.00000 0.00000 4 2PY 0.00000 -0.20622 0.00000 0.00000 0.03783 5 2PZ 0.00224 0.00000 0.00000 -0.21120 0.00000 6 3S 0.74184 0.00000 0.00000 0.11913 0.00000 7 3PX 0.00000 0.00000 0.54391 0.00000 0.00000 8 3PY 0.00000 0.54391 0.00000 0.00000 -0.10018 9 3PZ -0.01340 0.00000 0.00000 0.55350 0.00000 10 4S 0.12737 0.00000 0.00000 0.10017 0.00000 11 4PX 0.00000 0.00000 0.06414 0.00000 0.00000 12 4PY 0.00000 0.06414 0.00000 0.00000 -0.03247 13 4PZ 0.02501 0.00000 0.00000 0.11169 0.00000 14 5XX -0.01373 0.00000 0.00000 0.01837 0.00000 15 5YY -0.01373 0.00000 0.00000 0.01837 0.00000 16 5ZZ -0.00601 0.00000 0.00000 -0.05998 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.03126 0.00000 0.00000 19 5YZ 0.00000 -0.03126 0.00000 0.00000 -0.07071 20 2 F 1S 0.07223 0.05844 0.00000 0.00644 -0.00487 21 2S -0.15768 -0.13320 0.00000 -0.01254 -0.00726 22 2PX 0.00000 0.00000 0.08522 0.00000 0.00000 23 2PY -0.07517 -0.28352 0.00000 -0.02122 0.07388 24 2PZ 0.00811 0.00868 0.00000 0.09683 -0.25471 25 3S -0.19829 -0.17909 0.00000 -0.02690 0.05380 26 3PX 0.00000 0.00000 0.05761 0.00000 0.00000 27 3PY -0.03873 -0.17869 0.00000 -0.01058 0.04249 28 3PZ 0.00345 0.00058 0.00000 0.06094 -0.19557 29 4XX -0.00093 -0.00354 0.00000 0.00020 -0.00801 30 4YY 0.00675 0.01730 0.00000 0.00113 -0.01359 31 4ZZ -0.00046 -0.00406 0.00000 0.00178 -0.00572 32 4XY 0.00000 0.00000 -0.00868 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00003 0.00000 0.00000 34 4YZ -0.00094 0.00037 0.00000 -0.00843 0.01687 35 3 F 1S 0.06890 0.00000 0.00000 -0.06182 0.00000 36 2S -0.15732 0.00000 0.00000 0.13581 0.00000 37 2PX 0.00000 0.00000 0.13589 0.00000 0.00000 38 2PY 0.00000 0.13589 0.00000 0.00000 0.51469 39 2PZ 0.09856 0.00000 0.00000 -0.38816 0.00000 40 3S -0.17773 0.00000 0.00000 0.20419 0.00000 41 3PX 0.00000 0.00000 0.09042 0.00000 0.00000 42 3PY 0.00000 0.09042 0.00000 0.00000 0.37518 43 3PZ 0.05477 0.00000 0.00000 -0.24062 0.00000 44 4XX -0.00404 0.00000 0.00000 0.00208 0.00000 45 4YY -0.00404 0.00000 0.00000 0.00208 0.00000 46 4ZZ 0.00649 0.00000 0.00000 -0.02433 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.01249 0.00000 0.00000 49 4YZ 0.00000 0.01249 0.00000 0.00000 0.02653 50 4 F 1S 0.07223 0.00000 -0.05844 0.00644 0.00000 51 2S -0.15768 0.00000 0.13320 -0.01254 0.00000 52 2PX 0.07517 0.00000 -0.28352 0.02122 0.00000 53 2PY 0.00000 0.08522 0.00000 0.00000 -0.01758 54 2PZ 0.00811 0.00000 -0.00868 0.09683 0.00000 55 3S -0.19829 0.00000 0.17909 -0.02690 0.00000 56 3PX 0.03873 0.00000 -0.17869 0.01058 0.00000 57 3PY 0.00000 0.05761 0.00000 0.00000 -0.00594 58 3PZ 0.00345 0.00000 -0.00058 0.06094 0.00000 59 4XX 0.00675 0.00000 -0.01730 0.00113 0.00000 60 4YY -0.00093 0.00000 0.00354 0.00020 0.00000 61 4ZZ -0.00046 0.00000 0.00406 0.00178 0.00000 62 4XY 0.00000 0.00868 0.00000 0.00000 0.00011 63 4XZ 0.00094 0.00000 0.00037 0.00843 0.00000 64 4YZ 0.00000 -0.00003 0.00000 0.00000 -0.00408 65 5 F 1S 0.07223 -0.05844 0.00000 0.00644 0.00487 66 2S -0.15768 0.13320 0.00000 -0.01254 0.00726 67 2PX 0.00000 0.00000 0.08522 0.00000 0.00000 68 2PY 0.07517 -0.28352 0.00000 0.02122 0.07388 69 2PZ 0.00811 -0.00868 0.00000 0.09683 0.25471 70 3S -0.19829 0.17909 0.00000 -0.02690 -0.05380 71 3PX 0.00000 0.00000 0.05761 0.00000 0.00000 72 3PY 0.03873 -0.17869 0.00000 0.01058 0.04249 73 3PZ 0.00345 -0.00058 0.00000 0.06094 0.19557 74 4XX -0.00093 0.00354 0.00000 0.00020 0.00801 75 4YY 0.00675 -0.01730 0.00000 0.00113 0.01359 76 4ZZ -0.00046 0.00406 0.00000 0.00178 0.00572 77 4XY 0.00000 0.00000 0.00868 0.00000 0.00000 78 4XZ 0.00000 0.00000 -0.00003 0.00000 0.00000 79 4YZ 0.00094 0.00037 0.00000 0.00843 0.01687 80 6 F 1S 0.07223 0.00000 0.05844 0.00644 0.00000 81 2S -0.15768 0.00000 -0.13320 -0.01254 0.00000 82 2PX -0.07517 0.00000 -0.28352 -0.02122 0.00000 83 2PY 0.00000 0.08522 0.00000 0.00000 -0.01758 84 2PZ 0.00811 0.00000 0.00868 0.09683 0.00000 85 3S -0.19829 0.00000 -0.17909 -0.02690 0.00000 86 3PX -0.03873 0.00000 -0.17869 -0.01058 0.00000 87 3PY 0.00000 0.05761 0.00000 0.00000 -0.00594 88 3PZ 0.00345 0.00000 0.00058 0.06094 0.00000 89 4XX 0.00675 0.00000 0.01730 0.00113 0.00000 90 4YY -0.00093 0.00000 -0.00354 0.00020 0.00000 91 4ZZ -0.00046 0.00000 -0.00406 0.00178 0.00000 92 4XY 0.00000 -0.00868 0.00000 0.00000 -0.00011 93 4XZ -0.00094 0.00000 0.00037 -0.00843 0.00000 94 4YZ 0.00000 -0.00003 0.00000 0.00000 -0.00408 21 22 23 24 25 (E)--O (B1)--O (B2)--O (A1)--O (E)--O Eigenvalues -- -0.50616 -0.49497 -0.47915 -0.45598 -0.43562 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00400 0.00000 2 2S 0.00000 0.00000 -0.00000 -0.01356 0.00000 3 2PX 0.03783 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.02230 5 2PZ 0.00000 0.00000 -0.00000 -0.02311 0.00000 6 3S 0.00000 0.00000 -0.00000 0.05868 0.00000 7 3PX -0.10018 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.07121 9 3PZ 0.00000 0.00000 0.00000 0.05417 0.00000 10 4S 0.00000 0.00000 0.00000 -0.03062 0.00000 11 4PX -0.03247 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.11738 13 4PZ 0.00000 0.00000 -0.00000 0.17354 0.00000 14 5XX 0.00000 0.00000 0.12002 -0.04097 0.00000 15 5YY 0.00000 0.00000 -0.12002 -0.04097 0.00000 16 5ZZ 0.00000 0.00000 -0.00000 0.07528 0.00000 17 5XY 0.00000 0.09333 0.00000 0.00000 0.00000 18 5XZ -0.07071 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00412 20 2 F 1S 0.00000 0.00000 -0.01391 -0.00517 0.00362 21 2S 0.00000 0.00000 0.02586 0.00015 -0.00118 22 2PX -0.01758 0.30834 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.32470 0.15508 0.13361 24 2PZ 0.00000 0.00000 -0.03689 0.23846 -0.00289 25 3S 0.00000 0.00000 0.04355 0.03795 -0.05044 26 3PX -0.00594 0.23978 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.22862 0.10315 0.11192 28 3PZ 0.00000 0.00000 -0.02550 0.15628 -0.00507 29 4XX 0.00000 0.00000 0.00276 -0.00505 0.01010 30 4YY 0.00000 0.00000 -0.02031 -0.01282 -0.00998 31 4ZZ 0.00000 0.00000 0.00015 -0.00140 0.00239 32 4XY -0.00011 -0.02005 0.00000 0.00000 0.00000 33 4XZ -0.00408 0.00116 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00215 -0.00631 0.00081 35 3 F 1S 0.00000 0.00000 0.00000 -0.00762 0.00000 36 2S 0.00000 0.00000 0.00000 0.00812 0.00000 37 2PX 0.51469 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 -0.01292 39 2PZ 0.00000 0.00000 0.00000 0.33852 0.00000 40 3S 0.00000 0.00000 -0.00000 0.09212 0.00000 41 3PX 0.37518 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 -0.01862 43 3PZ 0.00000 0.00000 -0.00000 0.26623 0.00000 44 4XX 0.00000 0.00000 0.00233 -0.01118 0.00000 45 4YY 0.00000 0.00000 -0.00233 -0.01118 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.02269 0.00000 47 4XY 0.00000 0.00638 0.00000 0.00000 0.00000 48 4XZ 0.02653 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00325 50 4 F 1S 0.00487 0.00000 0.01391 -0.00517 0.00000 51 2S 0.00726 0.00000 -0.02586 0.00015 0.00000 52 2PX 0.07388 0.00000 0.32470 -0.15508 0.00000 53 2PY 0.00000 -0.30834 0.00000 0.00000 0.45923 54 2PZ 0.25471 0.00000 0.03689 0.23846 0.00000 55 3S -0.05380 0.00000 -0.04355 0.03795 0.00000 56 3PX 0.04249 0.00000 0.22862 -0.10315 0.00000 57 3PY 0.00000 -0.23978 0.00000 0.00000 0.31164 58 3PZ 0.19557 0.00000 0.02550 0.15628 0.00000 59 4XX 0.01359 0.00000 0.02031 -0.01282 0.00000 60 4YY 0.00801 0.00000 -0.00276 -0.00505 0.00000 61 4ZZ 0.00572 0.00000 -0.00015 -0.00140 0.00000 62 4XY 0.00000 -0.02005 0.00000 0.00000 0.01275 63 4XZ 0.01687 0.00000 0.00215 0.00631 0.00000 64 4YZ 0.00000 -0.00116 0.00000 0.00000 0.00121 65 5 F 1S 0.00000 0.00000 -0.01391 -0.00517 -0.00362 66 2S 0.00000 0.00000 0.02586 0.00015 0.00118 67 2PX -0.01758 -0.30834 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 -0.32470 -0.15508 0.13361 69 2PZ 0.00000 0.00000 -0.03689 0.23846 0.00289 70 3S 0.00000 0.00000 0.04355 0.03795 0.05044 71 3PX -0.00594 -0.23978 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 -0.22862 -0.10315 0.11192 73 3PZ 0.00000 0.00000 -0.02550 0.15628 0.00507 74 4XX 0.00000 0.00000 0.00276 -0.00505 -0.01010 75 4YY 0.00000 0.00000 -0.02031 -0.01282 0.00998 76 4ZZ 0.00000 0.00000 0.00015 -0.00140 -0.00239 77 4XY 0.00011 -0.02005 0.00000 0.00000 0.00000 78 4XZ -0.00408 -0.00116 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 -0.00215 0.00631 0.00081 80 6 F 1S -0.00487 0.00000 0.01391 -0.00517 0.00000 81 2S -0.00726 0.00000 -0.02586 0.00015 0.00000 82 2PX 0.07388 0.00000 -0.32470 0.15508 0.00000 83 2PY 0.00000 0.30834 0.00000 0.00000 0.45923 84 2PZ -0.25471 0.00000 0.03689 0.23846 0.00000 85 3S 0.05380 0.00000 -0.04355 0.03795 0.00000 86 3PX 0.04249 0.00000 -0.22862 0.10315 0.00000 87 3PY 0.00000 0.23978 0.00000 0.00000 0.31164 88 3PZ -0.19557 0.00000 0.02550 0.15628 0.00000 89 4XX -0.01359 0.00000 0.02031 -0.01282 0.00000 90 4YY -0.00801 0.00000 -0.00276 -0.00505 0.00000 91 4ZZ -0.00572 0.00000 -0.00015 -0.00140 0.00000 92 4XY 0.00000 -0.02005 0.00000 0.00000 -0.01275 93 4XZ 0.01687 0.00000 -0.00215 -0.00631 0.00000 94 4YZ 0.00000 0.00116 0.00000 0.00000 0.00121 26 27 28 29 30 (E)--O (B2)--O (E)--O (E)--O (A2)--O Eigenvalues -- -0.43562 -0.43440 -0.42501 -0.42501 -0.40588 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 3 2PX 0.02230 0.00000 0.00000 0.00908 0.00000 4 2PY 0.00000 0.00000 0.00908 0.00000 0.00000 5 2PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX -0.07121 0.00000 0.00000 -0.03373 0.00000 8 3PY 0.00000 0.00000 -0.03373 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.11738 0.00000 0.00000 0.09530 0.00000 12 4PY 0.00000 0.00000 0.09530 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00018 0.00000 0.00000 0.00000 15 5YY 0.00000 -0.00018 0.00000 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 -0.00000 18 5XZ 0.00412 0.00000 0.00000 0.03086 0.00000 19 5YZ 0.00000 0.00000 0.03086 0.00000 0.00000 20 2 F 1S 0.00000 -0.00022 0.00408 0.00000 0.00000 21 2S 0.00000 -0.00160 0.00598 0.00000 0.00000 22 2PX 0.45923 0.00000 0.00000 -0.02008 0.35285 23 2PY 0.00000 0.03885 0.09132 0.00000 0.00000 24 2PZ 0.00000 0.33703 0.38832 0.00000 0.00000 25 3S 0.00000 0.00397 -0.06064 0.00000 0.00000 26 3PX 0.31164 0.00000 0.00000 -0.02554 0.23601 27 3PY 0.00000 0.02804 0.08208 0.00000 0.00000 28 3PZ 0.00000 0.23739 0.26937 0.00000 0.00000 29 4XX 0.00000 -0.00061 0.00624 0.00000 0.00000 30 4YY 0.00000 -0.00390 -0.00196 0.00000 0.00000 31 4ZZ 0.00000 0.00071 0.01206 0.00000 0.00000 32 4XY -0.01275 0.00000 0.00000 0.00334 -0.00783 33 4XZ 0.00121 0.00000 0.00000 0.00111 0.00093 34 4YZ 0.00000 -0.01123 -0.01184 0.00000 0.00000 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PX -0.01292 0.00000 0.00000 0.41228 0.00000 38 2PY 0.00000 0.00000 0.41228 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 -0.00000 0.00000 0.00000 0.00000 41 3PX -0.01862 0.00000 0.00000 0.25206 0.00000 42 3PY 0.00000 0.00000 0.25206 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00714 0.00000 0.00000 0.00000 45 4YY 0.00000 -0.00714 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 48 4XZ -0.00325 0.00000 0.00000 0.00517 0.00000 49 4YZ 0.00000 0.00000 0.00517 0.00000 0.00000 50 4 F 1S -0.00362 0.00022 0.00000 -0.00408 0.00000 51 2S 0.00118 0.00160 0.00000 -0.00598 0.00000 52 2PX 0.13361 0.03885 0.00000 0.09132 0.00000 53 2PY 0.00000 0.00000 -0.02008 0.00000 0.35285 54 2PZ 0.00289 -0.33703 0.00000 -0.38832 0.00000 55 3S 0.05044 -0.00397 0.00000 0.06064 0.00000 56 3PX 0.11192 0.02804 0.00000 0.08208 0.00000 57 3PY 0.00000 0.00000 -0.02554 0.00000 0.23601 58 3PZ 0.00507 -0.23739 0.00000 -0.26937 0.00000 59 4XX 0.00998 0.00390 0.00000 0.00196 0.00000 60 4YY -0.01010 0.00061 0.00000 -0.00624 0.00000 61 4ZZ -0.00239 -0.00071 0.00000 -0.01206 0.00000 62 4XY 0.00000 0.00000 -0.00334 0.00000 0.00783 63 4XZ 0.00081 -0.01123 0.00000 -0.01184 0.00000 64 4YZ 0.00000 0.00000 0.00111 0.00000 0.00093 65 5 F 1S 0.00000 -0.00022 -0.00408 0.00000 0.00000 66 2S 0.00000 -0.00160 -0.00598 0.00000 0.00000 67 2PX 0.45923 0.00000 0.00000 -0.02008 -0.35285 68 2PY 0.00000 -0.03885 0.09132 0.00000 0.00000 69 2PZ 0.00000 0.33703 -0.38832 0.00000 0.00000 70 3S 0.00000 0.00397 0.06064 0.00000 0.00000 71 3PX 0.31164 0.00000 0.00000 -0.02554 -0.23601 72 3PY 0.00000 -0.02804 0.08208 0.00000 0.00000 73 3PZ 0.00000 0.23739 -0.26937 0.00000 0.00000 74 4XX 0.00000 -0.00061 -0.00624 0.00000 0.00000 75 4YY 0.00000 -0.00390 0.00196 0.00000 0.00000 76 4ZZ 0.00000 0.00071 -0.01206 0.00000 0.00000 77 4XY 0.01275 0.00000 0.00000 -0.00334 -0.00783 78 4XZ 0.00121 0.00000 0.00000 0.00111 -0.00093 79 4YZ 0.00000 0.01123 -0.01184 0.00000 0.00000 80 6 F 1S 0.00362 0.00022 0.00000 0.00408 0.00000 81 2S -0.00118 0.00160 0.00000 0.00598 0.00000 82 2PX 0.13361 -0.03885 0.00000 0.09132 0.00000 83 2PY 0.00000 0.00000 -0.02008 0.00000 -0.35285 84 2PZ -0.00289 -0.33703 0.00000 0.38832 0.00000 85 3S -0.05044 -0.00397 0.00000 -0.06064 0.00000 86 3PX 0.11192 -0.02804 0.00000 0.08208 0.00000 87 3PY 0.00000 0.00000 -0.02554 0.00000 -0.23601 88 3PZ -0.00507 -0.23739 0.00000 0.26937 0.00000 89 4XX -0.00998 0.00390 0.00000 -0.00196 0.00000 90 4YY 0.01010 0.00061 0.00000 0.00624 0.00000 91 4ZZ 0.00239 -0.00071 0.00000 0.01206 0.00000 92 4XY 0.00000 0.00000 0.00334 0.00000 0.00783 93 4XZ 0.00081 0.01123 0.00000 -0.01184 0.00000 94 4YZ 0.00000 0.00000 0.00111 0.00000 -0.00093 31 32 33 34 35 (A1)--O (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- -0.37265 -0.16340 -0.08645 -0.08645 0.30514 1 1 Cl 1S 0.03208 -0.04131 0.00000 0.00000 -0.03343 2 2S -0.14822 0.15499 0.00000 0.00000 0.01561 3 2PX 0.00000 0.00000 0.00000 -0.28387 0.00000 4 2PY 0.00000 0.00000 -0.28387 0.00000 0.00000 5 2PZ -0.12107 -0.21929 0.00000 0.00000 0.21951 6 3S 0.35332 -0.56835 0.00000 0.00000 -0.76965 7 3PX 0.00000 0.00000 0.00000 0.85446 0.00000 8 3PY 0.00000 0.00000 0.85446 0.00000 0.00000 9 3PZ 0.34061 0.64826 0.00000 0.00000 -0.87897 10 4S 0.30548 -0.04758 0.00000 0.00000 1.16018 11 4PX 0.00000 0.00000 0.00000 0.38195 0.00000 12 4PY 0.00000 0.00000 0.38195 0.00000 0.00000 13 4PZ 0.07313 0.30482 0.00000 0.00000 1.13986 14 5XX -0.06253 -0.00592 0.00000 0.00000 -0.12517 15 5YY -0.06253 -0.00592 0.00000 0.00000 -0.12517 16 5ZZ 0.06316 0.04470 0.00000 0.00000 0.10012 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.01364 0.00000 19 5YZ 0.00000 0.00000 0.01364 0.00000 0.00000 20 2 F 1S 0.00593 -0.00916 0.04265 0.00000 0.00913 21 2S 0.00087 0.02593 -0.09078 0.00000 -0.04040 22 2PX 0.00000 0.00000 0.00000 -0.10279 0.00000 23 2PY 0.24063 -0.16698 0.36980 0.00000 -0.02683 24 2PZ -0.19990 -0.08729 -0.06059 0.00000 -0.04916 25 3S -0.07333 0.03439 -0.25913 0.00000 -0.08922 26 3PX 0.00000 0.00000 0.00000 -0.09292 0.00000 27 3PY 0.19579 -0.12418 0.33083 0.00000 0.06915 28 3PZ -0.14502 -0.07774 -0.04022 0.00000 -0.10364 29 4XX 0.00611 0.00273 0.00270 0.00000 -0.00576 30 4YY -0.00494 -0.00308 0.00345 0.00000 -0.03837 31 4ZZ 0.01008 0.00628 0.00474 0.00000 0.00655 32 4XY 0.00000 0.00000 0.00000 -0.00713 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00201 0.00000 34 4YZ 0.00293 -0.00300 -0.00321 0.00000 0.02456 35 3 F 1S 0.00050 -0.04051 0.00000 0.00000 -0.00305 36 2S -0.00628 0.07099 0.00000 0.00000 -0.20955 37 2PX 0.00000 0.00000 0.00000 -0.08264 0.00000 38 2PY 0.00000 0.00000 -0.08264 0.00000 0.00000 39 2PZ 0.02804 0.43631 0.00000 0.00000 -0.17650 40 3S 0.00390 0.27192 0.00000 0.00000 0.51325 41 3PX 0.00000 0.00000 0.00000 -0.08261 0.00000 42 3PY 0.00000 0.00000 -0.08261 0.00000 0.00000 43 3PZ 0.01436 0.36816 0.00000 0.00000 -0.01600 44 4XX -0.00307 -0.00918 0.00000 0.00000 -0.09677 45 4YY -0.00307 -0.00918 0.00000 0.00000 -0.09677 46 4ZZ -0.00491 -0.01278 0.00000 0.00000 -0.06117 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00705 0.00000 49 4YZ 0.00000 0.00000 0.00705 0.00000 0.00000 50 4 F 1S 0.00593 -0.00916 0.00000 -0.04265 0.00913 51 2S 0.00087 0.02593 0.00000 0.09078 -0.04040 52 2PX -0.24063 0.16698 0.00000 0.36980 0.02683 53 2PY 0.00000 0.00000 -0.10279 0.00000 0.00000 54 2PZ -0.19990 -0.08729 0.00000 0.06059 -0.04916 55 3S -0.07333 0.03439 0.00000 0.25913 -0.08922 56 3PX -0.19579 0.12418 0.00000 0.33083 -0.06915 57 3PY 0.00000 0.00000 -0.09292 0.00000 0.00000 58 3PZ -0.14502 -0.07774 0.00000 0.04022 -0.10364 59 4XX -0.00494 -0.00308 0.00000 -0.00345 -0.03837 60 4YY 0.00611 0.00273 0.00000 -0.00270 -0.00576 61 4ZZ 0.01008 0.00628 0.00000 -0.00474 0.00655 62 4XY 0.00000 0.00000 0.00713 0.00000 0.00000 63 4XZ -0.00293 0.00300 0.00000 -0.00321 -0.02456 64 4YZ 0.00000 0.00000 0.00201 0.00000 0.00000 65 5 F 1S 0.00593 -0.00916 -0.04265 0.00000 0.00913 66 2S 0.00087 0.02593 0.09078 0.00000 -0.04040 67 2PX 0.00000 0.00000 0.00000 -0.10279 0.00000 68 2PY -0.24063 0.16698 0.36980 0.00000 0.02683 69 2PZ -0.19990 -0.08729 0.06059 0.00000 -0.04916 70 3S -0.07333 0.03439 0.25913 0.00000 -0.08922 71 3PX 0.00000 0.00000 0.00000 -0.09292 0.00000 72 3PY -0.19579 0.12418 0.33083 0.00000 -0.06915 73 3PZ -0.14502 -0.07774 0.04022 0.00000 -0.10364 74 4XX 0.00611 0.00273 -0.00270 0.00000 -0.00576 75 4YY -0.00494 -0.00308 -0.00345 0.00000 -0.03837 76 4ZZ 0.01008 0.00628 -0.00474 0.00000 0.00655 77 4XY 0.00000 0.00000 0.00000 0.00713 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00201 0.00000 79 4YZ -0.00293 0.00300 -0.00321 0.00000 -0.02456 80 6 F 1S 0.00593 -0.00916 0.00000 0.04265 0.00913 81 2S 0.00087 0.02593 0.00000 -0.09078 -0.04040 82 2PX 0.24063 -0.16698 0.00000 0.36980 -0.02683 83 2PY 0.00000 0.00000 -0.10279 0.00000 0.00000 84 2PZ -0.19990 -0.08729 0.00000 -0.06059 -0.04916 85 3S -0.07333 0.03439 0.00000 -0.25913 -0.08922 86 3PX 0.19579 -0.12418 0.00000 0.33083 0.06915 87 3PY 0.00000 0.00000 -0.09292 0.00000 0.00000 88 3PZ -0.14502 -0.07774 0.00000 -0.04022 -0.10364 89 4XX -0.00494 -0.00308 0.00000 0.00345 -0.03837 90 4YY 0.00611 0.00273 0.00000 0.00270 -0.00576 91 4ZZ 0.01008 0.00628 0.00000 0.00474 0.00655 92 4XY 0.00000 0.00000 -0.00713 0.00000 0.00000 93 4XZ 0.00293 -0.00300 0.00000 -0.00321 0.02456 94 4YZ 0.00000 0.00000 0.00201 0.00000 0.00000 36 37 38 39 40 (E)--V (E)--V (A1)--V (B1)--V (E)--V Eigenvalues -- 0.37019 0.37019 0.44806 0.49982 0.55192 1 1 Cl 1S 0.00000 0.00000 -0.03732 0.00000 0.00000 2 2S 0.00000 0.00000 -0.11945 0.00000 0.00000 3 2PX 0.16416 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.16416 0.00000 0.00000 0.08658 5 2PZ 0.00000 0.00000 -0.08313 0.00000 0.00000 6 3S 0.00000 0.00000 -1.25274 0.00000 0.00000 7 3PX -0.78036 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.78036 0.00000 0.00000 -0.39470 9 3PZ 0.00000 0.00000 0.43511 0.00000 0.00000 10 4S 0.00000 0.00000 2.91505 0.00000 0.00000 11 4PX 2.06830 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 2.06830 0.00000 0.00000 0.75149 13 4PZ 0.00000 0.00000 -1.49243 0.00000 0.00000 14 5XX 0.00000 0.00000 -0.09645 0.00000 0.00000 15 5YY 0.00000 0.00000 -0.09645 0.00000 0.00000 16 5ZZ 0.00000 0.00000 -0.09984 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.78780 0.00000 18 5XZ 0.34662 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.34662 0.00000 0.00000 -0.71209 20 2 F 1S 0.00000 0.05056 0.03475 0.00000 0.01242 21 2S 0.00000 0.02036 -0.15327 0.00000 -0.20000 22 2PX -0.10519 0.00000 0.00000 -0.23545 0.00000 23 2PY 0.00000 -0.10729 -0.00001 0.00000 0.00259 24 2PZ 0.00000 -0.13016 0.09652 0.00000 0.19528 25 3S 0.00000 -0.88465 -0.30720 0.00000 0.05335 26 3PX -0.18431 0.00000 0.00000 0.10532 0.00000 27 3PY 0.00000 0.30265 0.29729 0.00000 0.09989 28 3PZ 0.00000 -0.00017 0.08597 0.00000 -0.10801 29 4XX 0.00000 0.07443 -0.00970 0.00000 -0.06069 30 4YY 0.00000 -0.02508 -0.09765 0.00000 -0.09253 31 4ZZ 0.00000 0.08455 -0.01410 0.00000 -0.06737 32 4XY 0.02539 0.00000 0.00000 -0.11030 0.00000 33 4XZ 0.01364 0.00000 0.00000 0.00827 0.00000 34 4YZ 0.00000 -0.03840 -0.00254 0.00000 0.10492 35 3 F 1S 0.00000 0.00000 0.06511 0.00000 0.00000 36 2S 0.00000 0.00000 -0.20791 0.00000 0.00000 37 2PX 0.01232 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.01232 0.00000 0.00000 -0.31889 39 2PZ 0.00000 0.00000 0.08122 0.00000 0.00000 40 3S 0.00000 0.00000 -0.80943 0.00000 0.00000 41 3PX -0.21304 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 -0.21304 0.00000 0.00000 0.09127 43 3PZ 0.00000 0.00000 -0.49529 0.00000 0.00000 44 4XX 0.00000 0.00000 0.00816 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00816 0.00000 0.00000 46 4ZZ 0.00000 0.00000 -0.14089 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.03629 0.00000 48 4XZ -0.07642 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 -0.07642 0.00000 0.00000 0.11886 50 4 F 1S -0.05056 0.00000 0.03475 0.00000 0.00000 51 2S -0.02036 0.00000 -0.15327 0.00000 0.00000 52 2PX -0.10729 0.00000 0.00001 0.00000 0.00000 53 2PY 0.00000 -0.10519 0.00000 0.23545 -0.10338 54 2PZ 0.13016 0.00000 0.09652 0.00000 0.00000 55 3S 0.88465 0.00000 -0.30720 0.00000 0.00000 56 3PX 0.30265 0.00000 -0.29729 0.00000 0.00000 57 3PY 0.00000 -0.18431 0.00000 -0.10532 -0.01638 58 3PZ 0.00017 0.00000 0.08597 0.00000 0.00000 59 4XX 0.02508 0.00000 -0.09765 0.00000 0.00000 60 4YY -0.07443 0.00000 -0.00970 0.00000 0.00000 61 4ZZ -0.08455 0.00000 -0.01410 0.00000 0.00000 62 4XY 0.00000 -0.02539 0.00000 -0.11030 0.01316 63 4XZ -0.03840 0.00000 0.00254 0.00000 0.00000 64 4YZ 0.00000 0.01364 0.00000 -0.00827 -0.02461 65 5 F 1S 0.00000 -0.05056 0.03475 0.00000 -0.01242 66 2S 0.00000 -0.02036 -0.15327 0.00000 0.20000 67 2PX -0.10519 0.00000 0.00000 0.23545 0.00000 68 2PY 0.00000 -0.10729 0.00001 0.00000 0.00259 69 2PZ 0.00000 0.13016 0.09652 0.00000 -0.19528 70 3S 0.00000 0.88465 -0.30720 0.00000 -0.05335 71 3PX -0.18431 0.00000 0.00000 -0.10532 0.00000 72 3PY 0.00000 0.30265 -0.29729 0.00000 0.09989 73 3PZ 0.00000 0.00017 0.08597 0.00000 0.10801 74 4XX 0.00000 -0.07443 -0.00970 0.00000 0.06069 75 4YY 0.00000 0.02508 -0.09765 0.00000 0.09253 76 4ZZ 0.00000 -0.08455 -0.01410 0.00000 0.06737 77 4XY -0.02539 0.00000 0.00000 -0.11030 0.00000 78 4XZ 0.01364 0.00000 0.00000 -0.00827 0.00000 79 4YZ 0.00000 -0.03840 0.00254 0.00000 0.10492 80 6 F 1S 0.05056 0.00000 0.03475 0.00000 0.00000 81 2S 0.02036 0.00000 -0.15327 0.00000 0.00000 82 2PX -0.10729 0.00000 -0.00001 0.00000 0.00000 83 2PY 0.00000 -0.10519 0.00000 -0.23545 -0.10338 84 2PZ -0.13016 0.00000 0.09652 0.00000 0.00000 85 3S -0.88465 0.00000 -0.30720 0.00000 0.00000 86 3PX 0.30265 0.00000 0.29729 0.00000 0.00000 87 3PY 0.00000 -0.18431 0.00000 0.10532 -0.01638 88 3PZ -0.00017 0.00000 0.08597 0.00000 0.00000 89 4XX -0.02508 0.00000 -0.09765 0.00000 0.00000 90 4YY 0.07443 0.00000 -0.00970 0.00000 0.00000 91 4ZZ 0.08455 0.00000 -0.01410 0.00000 0.00000 92 4XY 0.00000 0.02539 0.00000 -0.11030 -0.01316 93 4XZ -0.03840 0.00000 -0.00254 0.00000 0.00000 94 4YZ 0.00000 0.01364 0.00000 0.00827 -0.02461 41 42 43 44 45 (E)--V (A1)--V (B2)--V (B2)--V (A1)--V Eigenvalues -- 0.55192 0.74777 0.75452 1.02868 1.04951 1 1 Cl 1S 0.00000 0.00794 0.00000 -0.00000 -0.00616 2 2S 0.00000 -0.01954 -0.00000 -0.00000 0.00392 3 2PX 0.08658 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.04282 -0.00000 0.00000 0.03717 6 3S 0.00000 0.14564 0.00000 -0.00000 -0.15304 7 3PX -0.39470 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.19478 0.00000 -0.00000 -0.18026 10 4S 0.00000 -0.04141 -0.00000 0.00000 0.21977 11 4PX 0.75149 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -0.26945 -0.00000 0.00000 0.38007 14 5XX 0.00000 -0.39294 0.73105 0.13518 0.13094 15 5YY 0.00000 -0.39294 -0.73105 -0.13518 0.13094 16 5ZZ 0.00000 0.81363 0.00000 -0.00000 -0.26056 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.71209 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.00122 -0.01740 -0.04373 0.03072 21 2S 0.00000 0.31710 0.29739 -0.76717 0.46758 22 2PX -0.10338 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.08573 -0.15849 -0.28697 0.20519 24 2PZ 0.00000 0.10610 0.02809 0.02433 0.00261 25 3S 0.00000 -0.49899 -0.35618 1.51176 -0.96363 26 3PX -0.01638 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.01124 -0.04235 0.25960 -0.17048 28 3PZ 0.00000 -0.04774 -0.00684 -0.02241 -0.04054 29 4XX 0.00000 0.10657 0.14024 -0.36158 0.18405 30 4YY 0.00000 0.08745 0.00084 -0.38880 0.24395 31 4ZZ 0.00000 0.16103 0.10469 -0.32130 0.24223 32 4XY -0.01316 0.00000 0.00000 0.00000 0.00000 33 4XZ -0.02461 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.03211 0.01833 0.01000 -0.00503 35 3 F 1S 0.00000 0.01657 0.00000 -0.00000 -0.06842 36 2S 0.00000 -0.46381 -0.00000 -0.00000 -1.06768 37 2PX -0.31889 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 -0.13753 -0.00000 0.00000 0.48407 40 3S 0.00000 0.55950 0.00000 0.00000 2.22910 41 3PX 0.09127 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00000 -0.11425 -0.00000 -0.00000 -0.42640 44 4XX 0.00000 -0.18896 0.03669 -0.05607 -0.48453 45 4YY 0.00000 -0.18896 -0.03669 0.05607 -0.48453 46 4ZZ 0.00000 -0.08667 -0.00000 -0.00000 -0.52886 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.11886 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S -0.01242 -0.00122 0.01740 0.04373 0.03072 51 2S 0.20000 0.31710 -0.29739 0.76717 0.46758 52 2PX 0.00259 0.08573 -0.15849 -0.28697 -0.20519 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ -0.19528 0.10610 -0.02809 -0.02433 0.00261 55 3S -0.05335 -0.49899 0.35618 -1.51176 -0.96363 56 3PX 0.09989 0.01124 -0.04235 0.25960 0.17048 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.10801 -0.04774 0.00684 0.02241 -0.04054 59 4XX 0.09253 0.08745 -0.00084 0.38880 0.24395 60 4YY 0.06069 0.10657 -0.14024 0.36158 0.18405 61 4ZZ 0.06737 0.16103 -0.10469 0.32130 0.24223 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.10492 -0.03211 0.01833 0.01000 0.00503 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 -0.00122 -0.01740 -0.04373 0.03072 66 2S 0.00000 0.31710 0.29739 -0.76717 0.46758 67 2PX -0.10338 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.08573 0.15849 0.28697 -0.20519 69 2PZ 0.00000 0.10610 0.02809 0.02433 0.00261 70 3S 0.00000 -0.49899 -0.35618 1.51176 -0.96363 71 3PX -0.01638 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.01124 0.04235 -0.25960 0.17048 73 3PZ 0.00000 -0.04774 -0.00684 -0.02241 -0.04054 74 4XX 0.00000 0.10657 0.14024 -0.36158 0.18405 75 4YY 0.00000 0.08745 0.00084 -0.38880 0.24395 76 4ZZ 0.00000 0.16103 0.10469 -0.32130 0.24223 77 4XY 0.01316 0.00000 0.00000 0.00000 0.00000 78 4XZ -0.02461 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 -0.03211 -0.01833 -0.01000 0.00503 80 6 F 1S 0.01242 -0.00122 0.01740 0.04373 0.03072 81 2S -0.20000 0.31710 -0.29739 0.76717 0.46758 82 2PX 0.00259 -0.08573 0.15849 0.28697 0.20519 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.19528 0.10610 -0.02809 -0.02433 0.00261 85 3S 0.05335 -0.49899 0.35618 -1.51176 -0.96363 86 3PX 0.09989 -0.01124 0.04235 -0.25960 -0.17048 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PZ -0.10801 -0.04774 0.00684 0.02241 -0.04054 89 4XX -0.09253 0.08745 -0.00084 0.38880 0.24395 90 4YY -0.06069 0.10657 -0.14024 0.36158 0.18405 91 4ZZ -0.06737 0.16103 -0.10469 0.32130 0.24223 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.10492 0.03211 -0.01833 -0.01000 -0.00503 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 (E)--V (E)--V (B1)--V (A1)--V (E)--V Eigenvalues -- 1.09067 1.09067 1.09107 1.12112 1.12329 1 1 Cl 1S 0.00000 0.00000 0.00000 -0.02014 0.00000 2 2S 0.00000 0.00000 0.00000 0.02842 0.00000 3 2PX 0.00000 0.00697 0.00000 0.00000 0.00000 4 2PY 0.00697 0.00000 0.00000 0.00000 -0.06280 5 2PZ 0.00000 0.00000 0.00000 -0.03883 0.00000 6 3S 0.00000 0.00000 0.00000 -0.42627 0.00000 7 3PX 0.00000 -0.02083 0.00000 0.00000 0.00000 8 3PY -0.02083 0.00000 0.00000 0.00000 0.30463 9 3PZ 0.00000 0.00000 0.00000 0.18668 0.00000 10 4S 0.00000 0.00000 0.00000 0.23265 0.00000 11 4PX 0.00000 -0.25731 0.00000 0.00000 0.00000 12 4PY -0.25731 0.00000 0.00000 0.00000 -0.36043 13 4PZ 0.00000 0.00000 0.00000 0.12023 0.00000 14 5XX 0.00000 0.00000 0.00000 0.00741 0.00000 15 5YY 0.00000 0.00000 0.00000 0.00741 0.00000 16 5ZZ 0.00000 0.00000 0.00000 -0.12757 0.00000 17 5XY 0.00000 0.00000 0.49955 0.00000 0.00000 18 5XZ 0.00000 0.46888 0.00000 0.00000 0.00000 19 5YZ 0.46888 0.00000 0.00000 0.00000 0.08079 20 2 F 1S -0.00167 0.00000 0.00000 0.01680 -0.03745 21 2S 0.08865 0.00000 0.00000 0.21983 -0.70739 22 2PX 0.00000 0.02282 0.41614 0.00000 0.00000 23 2PY 0.15115 0.00000 0.00000 0.29115 -0.45535 24 2PZ 0.38313 0.00000 0.00000 0.16295 0.11543 25 3S -0.06198 0.00000 0.00000 -0.48183 1.45726 26 3PX 0.00000 0.00068 -0.46727 0.00000 0.00000 27 3PY -0.22054 0.00000 0.00000 -0.31574 0.48894 28 3PZ -0.41557 0.00000 0.00000 -0.18976 -0.12613 29 4XX 0.00483 0.00000 0.00000 0.12119 -0.38640 30 4YY 0.00457 0.00000 0.00000 0.09055 -0.25082 31 4ZZ 0.09851 0.00000 0.00000 0.12960 -0.30359 32 4XY 0.00000 -0.00025 -0.05250 0.00000 0.00000 33 4XZ 0.00000 -0.02647 0.01325 0.00000 0.00000 34 4YZ -0.03890 0.00000 0.00000 0.02724 -0.01824 35 3 F 1S 0.00000 0.00000 0.00000 0.01206 0.00000 36 2S 0.00000 0.00000 0.00000 0.30023 0.00000 37 2PX 0.00000 -0.60116 0.00000 0.00000 0.00000 38 2PY -0.60116 0.00000 0.00000 0.00000 -0.07061 39 2PZ 0.00000 0.00000 0.00000 -0.55085 0.00000 40 3S 0.00000 0.00000 0.00000 -0.53982 0.00000 41 3PX 0.00000 0.70669 0.00000 0.00000 0.00000 42 3PY 0.70669 0.00000 0.00000 0.00000 0.11858 43 3PZ 0.00000 0.00000 0.00000 0.71295 0.00000 44 4XX 0.00000 0.00000 0.00000 0.20623 0.00000 45 4YY 0.00000 0.00000 0.00000 0.20623 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.01422 0.00000 47 4XY 0.00000 0.00000 -0.04334 0.00000 0.00000 48 4XZ 0.00000 -0.04984 0.00000 0.00000 0.00000 49 4YZ -0.04984 0.00000 0.00000 0.00000 -0.02914 50 4 F 1S 0.00000 0.00167 0.00000 0.01680 0.00000 51 2S 0.00000 -0.08865 0.00000 0.21983 0.00000 52 2PX 0.00000 0.15115 0.00000 -0.29115 0.00000 53 2PY 0.02282 0.00000 -0.41614 0.00000 0.29723 54 2PZ 0.00000 -0.38313 0.00000 0.16295 0.00000 55 3S 0.00000 0.06198 0.00000 -0.48183 0.00000 56 3PX 0.00000 -0.22054 0.00000 0.31574 0.00000 57 3PY 0.00068 0.00000 0.46727 0.00000 -0.29616 58 3PZ 0.00000 0.41557 0.00000 -0.18976 0.00000 59 4XX 0.00000 -0.00457 0.00000 0.09055 0.00000 60 4YY 0.00000 -0.00483 0.00000 0.12119 0.00000 61 4ZZ 0.00000 -0.09851 0.00000 0.12960 0.00000 62 4XY 0.00025 0.00000 -0.05250 0.00000 -0.02092 63 4XZ 0.00000 -0.03890 0.00000 -0.02724 0.00000 64 4YZ -0.02647 0.00000 -0.01325 0.00000 -0.00893 65 5 F 1S 0.00167 0.00000 0.00000 0.01680 0.03745 66 2S -0.08865 0.00000 0.00000 0.21983 0.70739 67 2PX 0.00000 0.02282 -0.41614 0.00000 0.00000 68 2PY 0.15115 0.00000 0.00000 -0.29115 -0.45535 69 2PZ -0.38313 0.00000 0.00000 0.16295 -0.11543 70 3S 0.06198 0.00000 0.00000 -0.48183 -1.45726 71 3PX 0.00000 0.00068 0.46727 0.00000 0.00000 72 3PY -0.22054 0.00000 0.00000 0.31574 0.48894 73 3PZ 0.41557 0.00000 0.00000 -0.18976 0.12613 74 4XX -0.00483 0.00000 0.00000 0.12119 0.38640 75 4YY -0.00457 0.00000 0.00000 0.09055 0.25082 76 4ZZ -0.09851 0.00000 0.00000 0.12960 0.30359 77 4XY 0.00000 0.00025 -0.05250 0.00000 0.00000 78 4XZ 0.00000 -0.02647 -0.01325 0.00000 0.00000 79 4YZ -0.03890 0.00000 0.00000 -0.02724 -0.01824 80 6 F 1S 0.00000 -0.00167 0.00000 0.01680 0.00000 81 2S 0.00000 0.08865 0.00000 0.21983 0.00000 82 2PX 0.00000 0.15115 0.00000 0.29115 0.00000 83 2PY 0.02282 0.00000 0.41614 0.00000 0.29723 84 2PZ 0.00000 0.38313 0.00000 0.16295 0.00000 85 3S 0.00000 -0.06198 0.00000 -0.48183 0.00000 86 3PX 0.00000 -0.22054 0.00000 -0.31574 0.00000 87 3PY 0.00068 0.00000 -0.46727 0.00000 -0.29616 88 3PZ 0.00000 -0.41557 0.00000 -0.18976 0.00000 89 4XX 0.00000 0.00457 0.00000 0.09055 0.00000 90 4YY 0.00000 0.00483 0.00000 0.12119 0.00000 91 4ZZ 0.00000 0.09851 0.00000 0.12960 0.00000 92 4XY -0.00025 0.00000 -0.05250 0.00000 0.02092 93 4XZ 0.00000 -0.03890 0.00000 0.02724 0.00000 94 4YZ -0.02647 0.00000 0.01325 0.00000 -0.00893 51 52 53 54 55 (E)--V (B2)--V (E)--V (E)--V (A1)--V Eigenvalues -- 1.12329 1.17114 1.24790 1.24790 1.27858 1 1 Cl 1S 0.00000 -0.00000 0.00000 0.00000 0.00843 2 2S 0.00000 0.00000 0.00000 0.00000 -0.01207 3 2PX 0.06280 0.00000 0.03323 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.03323 0.00000 5 2PZ 0.00000 -0.00000 0.00000 0.00000 0.03393 6 3S 0.00000 -0.00000 0.00000 0.00000 0.17348 7 3PX -0.30463 0.00000 -0.20442 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.20442 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.20023 10 4S 0.00000 0.00000 0.00000 0.00000 -0.00304 11 4PX 0.36043 0.00000 0.68601 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.68601 0.00000 13 4PZ 0.00000 -0.00000 0.00000 0.00000 0.78664 14 5XX 0.00000 0.00101 0.00000 0.00000 0.18508 15 5YY 0.00000 -0.00101 0.00000 0.00000 0.18508 16 5ZZ 0.00000 -0.00000 0.00000 0.00000 -0.29111 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.08079 0.00000 -0.12315 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.12315 0.00000 20 2 F 1S 0.00000 -0.00002 0.00000 -0.02903 0.01064 21 2S 0.00000 0.00674 0.00000 -0.29005 0.10876 22 2PX -0.29723 0.00000 0.47556 0.00000 0.00000 23 2PY 0.00000 -0.05820 0.00000 -0.15778 -0.20298 24 2PZ 0.00000 -0.45316 0.00000 0.30855 0.36391 25 3S 0.00000 -0.01052 0.00000 0.82925 -0.22959 26 3PX 0.29616 0.00000 -0.63797 0.00000 0.00000 27 3PY 0.00000 0.06830 0.00000 0.09444 0.28952 28 3PZ 0.00000 0.51898 0.00000 -0.36734 -0.52015 29 4XX 0.00000 0.01243 0.00000 -0.05346 -0.05111 30 4YY 0.00000 -0.00155 0.00000 -0.10166 0.14983 31 4ZZ 0.00000 -0.00784 0.00000 -0.27373 0.06008 32 4XY -0.02092 0.00000 -0.03616 0.00000 0.00000 33 4XZ 0.00893 0.00000 0.00755 0.00000 0.00000 34 4YZ 0.00000 -0.01117 0.00000 -0.08032 -0.05071 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 -0.04091 36 2S 0.00000 0.00000 0.00000 0.00000 -0.23833 37 2PX 0.07061 0.00000 -0.30197 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.30197 0.00000 39 2PZ 0.00000 -0.00000 0.00000 0.00000 0.01520 40 3S 0.00000 -0.00000 0.00000 0.00000 0.86455 41 3PX -0.11858 0.00000 0.30858 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 -0.30858 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.15298 44 4XX 0.00000 0.18254 0.00000 0.00000 -0.10634 45 4YY 0.00000 -0.18254 0.00000 0.00000 -0.10634 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.22542 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.02914 0.00000 0.00892 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 -0.00892 0.00000 50 4 F 1S -0.03745 0.00002 -0.02903 0.00000 0.01064 51 2S -0.70739 -0.00674 -0.29005 0.00000 0.10876 52 2PX 0.45535 -0.05820 0.15778 0.00000 0.20298 53 2PY 0.00000 0.00000 0.00000 -0.47556 0.00000 54 2PZ 0.11543 0.45316 0.30855 0.00000 0.36391 55 3S 1.45726 0.01052 0.82925 0.00000 -0.22959 56 3PX -0.48894 0.06830 -0.09444 0.00000 -0.28952 57 3PY 0.00000 0.00000 0.00000 0.63797 0.00000 58 3PZ -0.12613 -0.51898 -0.36734 0.00000 -0.52015 59 4XX -0.25082 0.00155 -0.10166 0.00000 0.14983 60 4YY -0.38640 -0.01243 -0.05346 0.00000 -0.05111 61 4ZZ -0.30359 0.00784 -0.27373 0.00000 0.06008 62 4XY 0.00000 0.00000 0.00000 -0.03616 0.00000 63 4XZ 0.01824 -0.01117 0.08032 0.00000 0.05071 64 4YZ 0.00000 0.00000 0.00000 -0.00755 0.00000 65 5 F 1S 0.00000 -0.00002 0.00000 0.02903 0.01064 66 2S 0.00000 0.00674 0.00000 0.29005 0.10876 67 2PX -0.29723 0.00000 0.47556 0.00000 0.00000 68 2PY 0.00000 0.05820 0.00000 -0.15778 0.20298 69 2PZ 0.00000 -0.45316 0.00000 -0.30855 0.36391 70 3S 0.00000 -0.01052 0.00000 -0.82925 -0.22959 71 3PX 0.29616 0.00000 -0.63797 0.00000 0.00000 72 3PY 0.00000 -0.06830 0.00000 0.09444 -0.28952 73 3PZ 0.00000 0.51898 0.00000 0.36734 -0.52015 74 4XX 0.00000 0.01243 0.00000 0.05346 -0.05111 75 4YY 0.00000 -0.00155 0.00000 0.10166 0.14983 76 4ZZ 0.00000 -0.00784 0.00000 0.27373 0.06008 77 4XY 0.02092 0.00000 0.03616 0.00000 0.00000 78 4XZ 0.00893 0.00000 0.00755 0.00000 0.00000 79 4YZ 0.00000 0.01117 0.00000 -0.08032 0.05071 80 6 F 1S 0.03745 0.00002 0.02903 0.00000 0.01064 81 2S 0.70739 -0.00674 0.29005 0.00000 0.10876 82 2PX 0.45535 0.05820 0.15778 0.00000 -0.20298 83 2PY 0.00000 0.00000 0.00000 -0.47556 0.00000 84 2PZ -0.11543 0.45316 -0.30855 0.00000 0.36391 85 3S -1.45726 0.01052 -0.82925 0.00000 -0.22959 86 3PX -0.48894 -0.06830 -0.09444 0.00000 0.28952 87 3PY 0.00000 0.00000 0.00000 0.63797 0.00000 88 3PZ 0.12613 -0.51898 0.36734 0.00000 -0.52015 89 4XX 0.25082 0.00155 0.10166 0.00000 0.14983 90 4YY 0.38640 -0.01243 0.05346 0.00000 -0.05111 91 4ZZ 0.30359 0.00784 0.27373 0.00000 0.06008 92 4XY 0.00000 0.00000 0.00000 0.03616 0.00000 93 4XZ 0.01824 0.01117 0.08032 0.00000 -0.05071 94 4YZ 0.00000 0.00000 0.00000 -0.00755 0.00000 56 57 58 59 60 (A2)--V (E)--V (E)--V (B2)--V (A1)--V Eigenvalues -- 1.36304 1.40026 1.40026 1.44683 1.46912 1 1 Cl 1S 0.00000 0.00000 0.00000 -0.00000 -0.00096 2 2S 0.00000 0.00000 0.00000 -0.00000 -0.01192 3 2PX 0.00000 0.04235 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.04235 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.00000 -0.03207 6 3S 0.00000 0.00000 0.00000 -0.00000 -0.06461 7 3PX 0.00000 -0.25358 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.25358 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.17995 10 4S 0.00000 0.00000 0.00000 0.00000 0.18429 11 4PX 0.00000 0.85095 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.85095 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00000 -0.00677 14 5XX 0.00000 0.00000 0.00000 0.24359 0.11116 15 5YY 0.00000 0.00000 0.00000 -0.24359 0.11116 16 5ZZ 0.00000 0.00000 0.00000 -0.00000 -0.21545 17 5XY -0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.01857 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.01857 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 0.01787 -0.02671 0.01974 21 2S 0.00000 0.00000 0.11525 -0.41043 0.22505 22 2PX -0.44992 0.29152 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.16391 0.28940 -0.13456 24 2PZ 0.00000 0.00000 0.32972 -0.08526 -0.17988 25 3S 0.00000 0.00000 -0.51707 0.82722 -0.50833 26 3PX 0.57706 -0.45857 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12090 -0.45372 0.23702 28 3PZ 0.00000 0.00000 -0.45174 0.11520 0.24722 29 4XX 0.00000 0.00000 0.10234 -0.18795 -0.11882 30 4YY 0.00000 0.00000 -0.04162 -0.36950 0.22021 31 4ZZ 0.00000 0.00000 0.11484 0.03452 0.22018 32 4XY 0.13183 -0.11221 0.00000 0.00000 0.00000 33 4XZ 0.00240 0.01827 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 -0.10590 0.07987 0.15187 35 3 F 1S 0.00000 0.00000 0.00000 -0.00000 -0.04812 36 2S 0.00000 0.00000 0.00000 -0.00000 -0.71832 37 2PX 0.00000 0.51099 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.51099 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 -0.00000 -0.36367 40 3S 0.00000 0.00000 0.00000 0.00000 1.44665 41 3PX 0.00000 -0.77830 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 -0.77830 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.62571 44 4XX 0.00000 0.00000 0.00000 -0.29642 -0.14816 45 4YY 0.00000 0.00000 0.00000 0.29642 -0.14816 46 4ZZ 0.00000 0.00000 0.00000 -0.00000 -0.61952 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.25692 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.25692 0.00000 0.00000 50 4 F 1S 0.00000 -0.01787 0.00000 0.02671 0.01974 51 2S 0.00000 -0.11525 0.00000 0.41043 0.22505 52 2PX 0.00000 0.16391 0.00000 0.28940 0.13456 53 2PY -0.44992 0.00000 0.29152 0.00000 0.00000 54 2PZ 0.00000 -0.32972 0.00000 0.08526 -0.17988 55 3S 0.00000 0.51707 0.00000 -0.82722 -0.50833 56 3PX 0.00000 -0.12090 0.00000 -0.45372 -0.23702 57 3PY 0.57706 0.00000 -0.45857 0.00000 0.00000 58 3PZ 0.00000 0.45174 0.00000 -0.11520 0.24722 59 4XX 0.00000 0.04162 0.00000 0.36950 0.22021 60 4YY 0.00000 -0.10234 0.00000 0.18795 -0.11882 61 4ZZ 0.00000 -0.11484 0.00000 -0.03452 0.22018 62 4XY -0.13183 0.00000 0.11221 0.00000 0.00000 63 4XZ 0.00000 -0.10590 0.00000 0.07987 -0.15187 64 4YZ 0.00240 0.00000 0.01827 0.00000 0.00000 65 5 F 1S 0.00000 0.00000 -0.01787 -0.02671 0.01974 66 2S 0.00000 0.00000 -0.11525 -0.41043 0.22505 67 2PX 0.44992 0.29152 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.16391 -0.28940 0.13456 69 2PZ 0.00000 0.00000 -0.32972 -0.08526 -0.17988 70 3S 0.00000 0.00000 0.51707 0.82722 -0.50833 71 3PX -0.57706 -0.45857 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 -0.12090 0.45372 -0.23702 73 3PZ 0.00000 0.00000 0.45174 0.11520 0.24722 74 4XX 0.00000 0.00000 -0.10234 -0.18795 -0.11882 75 4YY 0.00000 0.00000 0.04162 -0.36950 0.22021 76 4ZZ 0.00000 0.00000 -0.11484 0.03452 0.22018 77 4XY 0.13183 0.11221 0.00000 0.00000 0.00000 78 4XZ -0.00240 0.01827 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 -0.10590 -0.07987 -0.15187 80 6 F 1S 0.00000 0.01787 0.00000 0.02671 0.01974 81 2S 0.00000 0.11525 0.00000 0.41043 0.22505 82 2PX 0.00000 0.16391 0.00000 -0.28940 -0.13456 83 2PY 0.44992 0.00000 0.29152 0.00000 0.00000 84 2PZ 0.00000 0.32972 0.00000 0.08526 -0.17988 85 3S 0.00000 -0.51707 0.00000 -0.82722 -0.50833 86 3PX 0.00000 -0.12090 0.00000 0.45372 0.23702 87 3PY -0.57706 0.00000 -0.45857 0.00000 0.00000 88 3PZ 0.00000 -0.45174 0.00000 -0.11520 0.24722 89 4XX 0.00000 -0.04162 0.00000 0.36950 0.22021 90 4YY 0.00000 0.10234 0.00000 0.18795 -0.11882 91 4ZZ 0.00000 0.11484 0.00000 -0.03452 0.22018 92 4XY -0.13183 0.00000 -0.11221 0.00000 0.00000 93 4XZ 0.00000 -0.10590 0.00000 -0.07987 0.15187 94 4YZ -0.00240 0.00000 0.01827 0.00000 0.00000 61 62 63 64 65 (B2)--V (E)--V (E)--V (B1)--V (E)--V Eigenvalues -- 1.70962 1.71554 1.71554 1.73287 1.79447 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.00454 0.00000 0.00000 4 2PY 0.00000 -0.00454 0.00000 0.00000 -0.01598 5 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00881 0.00000 0.00000 8 3PY 0.00000 0.00881 0.00000 0.00000 0.08321 9 3PZ -0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.02863 0.00000 0.00000 12 4PY 0.00000 -0.02863 0.00000 0.00000 -0.91633 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX -0.01011 0.00000 0.00000 0.00000 0.00000 15 5YY 0.01011 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.03700 0.00000 18 5XZ 0.00000 0.00000 0.12137 0.00000 0.00000 19 5YZ 0.00000 0.12137 0.00000 0.00000 0.10549 20 2 F 1S 0.00352 0.00353 0.00000 0.00000 -0.03437 21 2S 0.14709 -0.04034 0.00000 0.00000 -0.62651 22 2PX 0.00000 0.00000 -0.05517 0.02939 0.00000 23 2PY -0.06886 0.01725 0.00000 0.00000 0.12624 24 2PZ -0.03727 -0.02100 0.00000 0.00000 -0.06851 25 3S -0.25312 0.04524 0.00000 0.00000 1.45092 26 3PX 0.00000 0.00000 0.08693 -0.03635 0.00000 27 3PY 0.10774 -0.02844 0.00000 0.00000 -0.34996 28 3PZ 0.06104 0.02317 0.00000 0.00000 0.11133 29 4XX -0.01548 -0.33778 0.00000 0.00000 -0.02227 30 4YY 0.21187 -0.00080 0.00000 0.00000 -0.41076 31 4ZZ -0.06102 0.34794 0.00000 0.00000 -0.21153 32 4XY 0.00000 0.00000 0.44574 -0.05436 0.00000 33 4XZ 0.00000 0.00000 -0.00092 -0.34597 0.00000 34 4YZ 0.41192 0.04505 0.00000 0.00000 0.04015 35 3 F 1S -0.00000 0.00000 0.00000 0.00000 0.00000 36 2S -0.00000 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.04369 0.00000 0.00000 38 2PY 0.00000 0.04369 0.00000 0.00000 0.03470 39 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 0.00000 0.00000 0.00000 0.00000 41 3PX 0.00000 0.00000 -0.06554 0.00000 0.00000 42 3PY 0.00000 -0.06554 0.00000 0.00000 0.03562 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.33422 0.00000 0.00000 0.00000 0.00000 45 4YY 0.33422 0.00000 0.00000 0.00000 0.00000 46 4ZZ -0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.70375 0.00000 48 4XZ 0.00000 0.00000 0.50784 0.00000 0.00000 49 4YZ 0.00000 0.50784 0.00000 0.00000 0.03822 50 4 F 1S -0.00352 0.00000 -0.00353 0.00000 0.00000 51 2S -0.14709 0.00000 0.04034 0.00000 0.00000 52 2PX -0.06886 0.00000 0.01725 0.00000 0.00000 53 2PY 0.00000 -0.05517 0.00000 -0.02939 0.00794 54 2PZ 0.03727 0.00000 0.02100 0.00000 0.00000 55 3S 0.25312 0.00000 -0.04524 0.00000 0.00000 56 3PX 0.10774 0.00000 -0.02844 0.00000 0.00000 57 3PY 0.00000 0.08693 0.00000 0.03635 0.07620 58 3PZ -0.06104 0.00000 -0.02317 0.00000 0.00000 59 4XX -0.21187 0.00000 0.00080 0.00000 0.00000 60 4YY 0.01548 0.00000 0.33778 0.00000 0.00000 61 4ZZ 0.06102 0.00000 -0.34794 0.00000 0.00000 62 4XY 0.00000 -0.44574 0.00000 -0.05436 -0.03135 63 4XZ 0.41192 0.00000 0.04505 0.00000 0.00000 64 4YZ 0.00000 -0.00092 0.00000 0.34597 -0.59682 65 5 F 1S 0.00352 -0.00353 0.00000 0.00000 0.03437 66 2S 0.14709 0.04034 0.00000 0.00000 0.62651 67 2PX 0.00000 0.00000 -0.05517 -0.02939 0.00000 68 2PY 0.06886 0.01725 0.00000 0.00000 0.12624 69 2PZ -0.03727 0.02100 0.00000 0.00000 0.06851 70 3S -0.25312 -0.04524 0.00000 0.00000 -1.45092 71 3PX 0.00000 0.00000 0.08693 0.03635 0.00000 72 3PY -0.10774 -0.02844 0.00000 0.00000 -0.34996 73 3PZ 0.06104 -0.02317 0.00000 0.00000 -0.11133 74 4XX -0.01548 0.33778 0.00000 0.00000 0.02227 75 4YY 0.21187 0.00080 0.00000 0.00000 0.41076 76 4ZZ -0.06102 -0.34794 0.00000 0.00000 0.21153 77 4XY 0.00000 0.00000 -0.44574 -0.05436 0.00000 78 4XZ 0.00000 0.00000 -0.00092 0.34597 0.00000 79 4YZ -0.41192 0.04505 0.00000 0.00000 0.04015 80 6 F 1S -0.00352 0.00000 0.00353 0.00000 0.00000 81 2S -0.14709 0.00000 -0.04034 0.00000 0.00000 82 2PX 0.06886 0.00000 0.01725 0.00000 0.00000 83 2PY 0.00000 -0.05517 0.00000 0.02939 0.00794 84 2PZ 0.03727 0.00000 -0.02100 0.00000 0.00000 85 3S 0.25312 0.00000 0.04524 0.00000 0.00000 86 3PX -0.10774 0.00000 -0.02844 0.00000 0.00000 87 3PY 0.00000 0.08693 0.00000 -0.03635 0.07620 88 3PZ -0.06104 0.00000 0.02317 0.00000 0.00000 89 4XX -0.21187 0.00000 -0.00080 0.00000 0.00000 90 4YY 0.01548 0.00000 -0.33778 0.00000 0.00000 91 4ZZ 0.06102 0.00000 0.34794 0.00000 0.00000 92 4XY 0.00000 0.44574 0.00000 -0.05436 0.03135 93 4XZ -0.41192 0.00000 0.04505 0.00000 0.00000 94 4YZ 0.00000 -0.00092 0.00000 -0.34597 -0.59682 66 67 68 69 70 (E)--V (A1)--V (B1)--V (A2)--V (E)--V Eigenvalues -- 1.79447 1.81390 1.81993 1.82522 1.84402 1 1 Cl 1S 0.00000 -0.01122 0.00000 0.00000 0.00000 2 2S 0.00000 -0.01805 0.00000 0.00000 0.00000 3 2PX 0.01598 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.03947 5 2PZ 0.00000 -0.00751 0.00000 0.00000 0.00000 6 3S 0.00000 -0.39312 0.00000 0.00000 0.00000 7 3PX -0.08321 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.18340 9 3PZ 0.00000 -0.00777 0.00000 0.00000 0.00000 10 4S 0.00000 0.83545 0.00000 0.00000 0.00000 11 4PX 0.91633 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -1.22246 13 4PZ 0.00000 -0.00452 0.00000 0.00000 0.00000 14 5XX 0.00000 0.01660 0.00000 0.00000 0.00000 15 5YY 0.00000 0.01660 0.00000 0.00000 0.00000 16 5ZZ 0.00000 0.05315 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00627 -0.00000 0.00000 18 5XZ -0.10549 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.13344 20 2 F 1S 0.00000 0.01039 0.00000 0.00000 -0.03784 21 2S 0.00000 0.23246 0.00000 0.00000 -0.81999 22 2PX -0.00794 0.00000 0.01574 -0.00472 0.00000 23 2PY 0.00000 -0.04780 0.00000 0.00000 0.16406 24 2PZ 0.00000 0.02270 0.00000 0.00000 -0.01856 25 3S 0.00000 -0.51681 0.00000 0.00000 1.85142 26 3PX -0.07620 0.00000 -0.01974 0.00540 0.00000 27 3PY 0.00000 0.14510 0.00000 0.00000 -0.44811 28 3PZ 0.00000 -0.03607 0.00000 0.00000 0.05591 29 4XX 0.00000 0.31565 0.00000 0.00000 0.10709 30 4YY 0.00000 0.24891 0.00000 0.00000 -0.56540 31 4ZZ 0.00000 -0.34999 0.00000 0.00000 -0.31448 32 4XY -0.03135 0.00000 0.06093 -0.02002 0.00000 33 4XZ 0.59682 0.00000 0.34983 0.50074 0.00000 34 4YZ 0.00000 0.23704 0.00000 0.00000 0.21083 35 3 F 1S 0.00000 0.00834 0.00000 0.00000 0.00000 36 2S 0.00000 0.07511 0.00000 0.00000 0.00000 37 2PX -0.03470 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 -0.00412 39 2PZ 0.00000 0.02937 0.00000 0.00000 0.00000 40 3S 0.00000 -0.26541 0.00000 0.00000 0.00000 41 3PX -0.03562 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.10950 43 3PZ 0.00000 -0.10512 0.00000 0.00000 0.00000 44 4XX 0.00000 0.09252 0.00000 0.00000 0.00000 45 4YY 0.00000 0.09252 0.00000 0.00000 0.00000 46 4ZZ 0.00000 -0.09730 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.70906 -0.00000 0.00000 48 4XZ -0.03822 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00833 50 4 F 1S -0.03437 0.01039 0.00000 0.00000 0.00000 51 2S -0.62651 0.23246 0.00000 0.00000 0.00000 52 2PX -0.12624 0.04780 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 -0.01574 -0.00472 0.02999 54 2PZ -0.06851 0.02270 0.00000 0.00000 0.00000 55 3S 1.45092 -0.51681 0.00000 0.00000 0.00000 56 3PX 0.34996 -0.14510 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.01974 0.00540 0.07416 58 3PZ 0.11133 -0.03607 0.00000 0.00000 0.00000 59 4XX -0.41076 0.24891 0.00000 0.00000 0.00000 60 4YY -0.02227 0.31565 0.00000 0.00000 0.00000 61 4ZZ -0.21153 -0.34999 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.06093 0.02002 -0.15666 63 4XZ -0.04015 -0.23704 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 -0.34983 0.50074 0.35974 65 5 F 1S 0.00000 0.01039 0.00000 0.00000 0.03784 66 2S 0.00000 0.23246 0.00000 0.00000 0.81999 67 2PX -0.00794 0.00000 -0.01574 0.00472 0.00000 68 2PY 0.00000 0.04780 0.00000 0.00000 0.16406 69 2PZ 0.00000 0.02270 0.00000 0.00000 0.01856 70 3S 0.00000 -0.51681 0.00000 0.00000 -1.85142 71 3PX -0.07620 0.00000 0.01974 -0.00540 0.00000 72 3PY 0.00000 -0.14510 0.00000 0.00000 -0.44811 73 3PZ 0.00000 -0.03607 0.00000 0.00000 -0.05591 74 4XX 0.00000 0.31565 0.00000 0.00000 -0.10709 75 4YY 0.00000 0.24891 0.00000 0.00000 0.56540 76 4ZZ 0.00000 -0.34999 0.00000 0.00000 0.31448 77 4XY 0.03135 0.00000 0.06093 -0.02002 0.00000 78 4XZ 0.59682 0.00000 -0.34983 -0.50074 0.00000 79 4YZ 0.00000 -0.23704 0.00000 0.00000 0.21083 80 6 F 1S 0.03437 0.01039 0.00000 0.00000 0.00000 81 2S 0.62651 0.23246 0.00000 0.00000 0.00000 82 2PX -0.12624 -0.04780 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.01574 0.00472 0.02999 84 2PZ 0.06851 0.02270 0.00000 0.00000 0.00000 85 3S -1.45092 -0.51681 0.00000 0.00000 0.00000 86 3PX 0.34996 0.14510 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 -0.01974 -0.00540 0.07416 88 3PZ -0.11133 -0.03607 0.00000 0.00000 0.00000 89 4XX 0.41076 0.24891 0.00000 0.00000 0.00000 90 4YY 0.02227 0.31565 0.00000 0.00000 0.00000 91 4ZZ 0.21153 -0.34999 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.06093 0.02002 0.15666 93 4XZ -0.04015 0.23704 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.34983 -0.50074 0.35974 71 72 73 74 75 (E)--V (B2)--V (E)--V (E)--V (A2)--V Eigenvalues -- 1.84402 1.87749 1.88959 1.88959 1.93286 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 3 2PX 0.03947 0.00000 0.00000 0.00158 0.00000 4 2PY 0.00000 0.00000 0.00158 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00000 0.00000 0.00000 0.00000 7 3PX -0.18340 0.00000 0.00000 0.04116 0.00000 8 3PY 0.00000 0.00000 0.04116 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 1.22246 0.00000 0.00000 -0.05962 0.00000 12 4PY 0.00000 0.00000 -0.05962 0.00000 0.00000 13 4PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 -0.05819 0.00000 0.00000 0.00000 15 5YY 0.00000 0.05819 0.00000 0.00000 0.00000 16 5ZZ 0.00000 -0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.13344 0.00000 0.00000 0.43435 0.00000 19 5YZ 0.00000 0.00000 0.43435 0.00000 0.00000 20 2 F 1S 0.00000 0.01134 -0.01471 0.00000 0.00000 21 2S 0.00000 -0.17836 0.17522 0.00000 0.00000 22 2PX -0.02999 0.00000 0.00000 -0.03772 0.15775 23 2PY 0.00000 0.07952 -0.10900 0.00000 0.00000 24 2PZ 0.00000 0.01744 0.01593 0.00000 0.00000 25 3S 0.00000 0.19667 -0.15387 0.00000 0.00000 26 3PX -0.07416 0.00000 0.00000 0.06112 -0.21807 27 3PY 0.00000 -0.10867 0.13939 0.00000 0.00000 28 3PZ 0.00000 -0.02308 -0.02688 0.00000 0.00000 29 4XX 0.00000 0.45781 0.03625 0.00000 0.00000 30 4YY 0.00000 -0.13954 0.10480 0.00000 0.00000 31 4ZZ 0.00000 -0.33433 -0.15270 0.00000 0.00000 32 4XY -0.15666 0.00000 0.00000 -0.24120 0.49198 33 4XZ -0.35974 0.00000 0.00000 -0.03777 0.01975 34 4YZ 0.00000 0.08468 0.51689 0.00000 0.00000 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00412 0.00000 0.00000 -0.00865 0.00000 38 2PY 0.00000 0.00000 -0.00865 0.00000 0.00000 39 2PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 -0.00000 0.00000 0.00000 0.00000 41 3PX -0.10950 0.00000 0.00000 0.03887 0.00000 42 3PY 0.00000 0.00000 0.03887 0.00000 0.00000 43 3PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 0.10575 0.00000 0.00000 0.00000 45 4YY 0.00000 -0.10575 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00833 0.00000 0.00000 0.48951 0.00000 49 4YZ 0.00000 0.00000 0.48951 0.00000 0.00000 50 4 F 1S -0.03784 -0.01134 0.00000 0.01471 0.00000 51 2S -0.81999 0.17836 0.00000 -0.17522 0.00000 52 2PX -0.16406 0.07952 0.00000 -0.10900 0.00000 53 2PY 0.00000 0.00000 -0.03772 0.00000 0.15775 54 2PZ -0.01856 -0.01744 0.00000 -0.01593 0.00000 55 3S 1.85142 -0.19667 0.00000 0.15387 0.00000 56 3PX 0.44811 -0.10867 0.00000 0.13939 0.00000 57 3PY 0.00000 0.00000 0.06112 0.00000 -0.21807 58 3PZ 0.05591 0.02308 0.00000 0.02688 0.00000 59 4XX -0.56540 0.13954 0.00000 -0.10480 0.00000 60 4YY 0.10709 -0.45781 0.00000 -0.03625 0.00000 61 4ZZ -0.31448 0.33433 0.00000 0.15270 0.00000 62 4XY 0.00000 0.00000 0.24120 0.00000 -0.49198 63 4XZ -0.21083 0.08468 0.00000 0.51689 0.00000 64 4YZ 0.00000 0.00000 -0.03777 0.00000 0.01975 65 5 F 1S 0.00000 0.01134 0.01471 0.00000 0.00000 66 2S 0.00000 -0.17836 -0.17522 0.00000 0.00000 67 2PX -0.02999 0.00000 0.00000 -0.03772 -0.15775 68 2PY 0.00000 -0.07952 -0.10900 0.00000 0.00000 69 2PZ 0.00000 0.01744 -0.01593 0.00000 0.00000 70 3S 0.00000 0.19667 0.15387 0.00000 0.00000 71 3PX -0.07416 0.00000 0.00000 0.06112 0.21807 72 3PY 0.00000 0.10867 0.13939 0.00000 0.00000 73 3PZ 0.00000 -0.02308 0.02688 0.00000 0.00000 74 4XX 0.00000 0.45781 -0.03625 0.00000 0.00000 75 4YY 0.00000 -0.13954 -0.10480 0.00000 0.00000 76 4ZZ 0.00000 -0.33433 0.15270 0.00000 0.00000 77 4XY 0.15666 0.00000 0.00000 0.24120 0.49198 78 4XZ -0.35974 0.00000 0.00000 -0.03777 -0.01975 79 4YZ 0.00000 -0.08468 0.51689 0.00000 0.00000 80 6 F 1S 0.03784 -0.01134 0.00000 -0.01471 0.00000 81 2S 0.81999 0.17836 0.00000 0.17522 0.00000 82 2PX -0.16406 -0.07952 0.00000 -0.10900 0.00000 83 2PY 0.00000 0.00000 -0.03772 0.00000 -0.15775 84 2PZ 0.01856 -0.01744 0.00000 0.01593 0.00000 85 3S -1.85142 -0.19667 0.00000 -0.15387 0.00000 86 3PX 0.44811 0.10867 0.00000 0.13939 0.00000 87 3PY 0.00000 0.00000 0.06112 0.00000 0.21807 88 3PZ -0.05591 0.02308 0.00000 -0.02688 0.00000 89 4XX 0.56540 0.13954 0.00000 0.10480 0.00000 90 4YY -0.10709 -0.45781 0.00000 0.03625 0.00000 91 4ZZ 0.31448 0.33433 0.00000 -0.15270 0.00000 92 4XY 0.00000 0.00000 -0.24120 0.00000 -0.49198 93 4XZ -0.21083 -0.08468 0.00000 0.51689 0.00000 94 4YZ 0.00000 0.00000 -0.03777 0.00000 -0.01975 76 77 78 79 80 (B1)--V (B2)--V (A1)--V (E)--V (E)--V Eigenvalues -- 1.93583 1.95361 1.95438 1.95819 1.95819 1 1 Cl 1S 0.00000 -0.00000 0.02181 0.00000 0.00000 2 2S 0.00000 0.00000 -0.03551 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.04181 4 2PY 0.00000 0.00000 0.00000 -0.04181 0.00000 5 2PZ 0.00000 -0.00000 0.05857 0.00000 0.00000 6 3S 0.00000 -0.00000 0.58938 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.22686 8 3PY 0.00000 0.00000 0.00000 0.22686 0.00000 9 3PZ 0.00000 0.00000 -0.18709 0.00000 0.00000 10 4S 0.00000 0.00000 -0.65546 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.95029 12 4PY 0.00000 0.00000 0.00000 -0.95029 0.00000 13 4PZ 0.00000 -0.00000 0.16530 0.00000 0.00000 14 5XX 0.00000 -0.05513 -0.13824 0.00000 0.00000 15 5YY 0.00000 0.05513 -0.13824 0.00000 0.00000 16 5ZZ 0.00000 -0.00000 0.03986 0.00000 0.00000 17 5XY 0.50035 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00441 19 5YZ 0.00000 0.00000 0.00000 0.00441 0.00000 20 2 F 1S 0.00000 0.00774 -0.01830 -0.03327 0.00000 21 2S 0.00000 -0.11638 0.00583 -0.42555 0.00000 22 2PX -0.00267 0.00000 0.00000 0.00000 0.13913 23 2PY 0.00000 0.05444 -0.04990 0.02605 0.00000 24 2PZ 0.00000 0.08778 -0.07237 0.02123 0.00000 25 3S 0.00000 0.12561 0.18460 1.13426 0.00000 26 3PX -0.00962 0.00000 0.00000 0.00000 -0.28069 27 3PY 0.00000 -0.07282 0.01596 -0.18756 0.00000 28 3PZ 0.00000 -0.12066 0.10131 -0.01177 0.00000 29 4XX 0.00000 -0.09352 0.15873 -0.47939 0.00000 30 4YY 0.00000 -0.06861 -0.12305 -0.38421 0.00000 31 4ZZ 0.00000 0.15491 -0.17357 0.36887 0.00000 32 4XY 0.48757 0.00000 0.00000 0.00000 0.33865 33 4XZ -0.08196 0.00000 0.00000 0.00000 -0.03764 34 4YZ 0.00000 0.25302 -0.32709 0.17439 0.00000 35 3 F 1S 0.00000 -0.00000 0.01572 0.00000 0.00000 36 2S 0.00000 0.00000 -0.58530 0.00000 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 -0.13811 38 2PY 0.00000 0.00000 0.00000 0.13811 0.00000 39 2PZ 0.00000 0.00000 -0.17446 0.00000 0.00000 40 3S 0.00000 -0.00000 0.89813 0.00000 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 0.10890 42 3PY 0.00000 0.00000 0.00000 -0.10890 0.00000 43 3PZ 0.00000 -0.00000 0.29305 0.00000 0.00000 44 4XX 0.00000 0.69489 0.20943 0.00000 0.00000 45 4YY 0.00000 -0.69489 0.20943 0.00000 0.00000 46 4ZZ 0.00000 0.00000 -0.61953 0.00000 0.00000 47 4XY -0.00378 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.30498 49 4YZ 0.00000 0.00000 0.00000 -0.30498 0.00000 50 4 F 1S 0.00000 -0.00774 -0.01830 0.00000 -0.03327 51 2S 0.00000 0.11638 0.00583 0.00000 -0.42555 52 2PX 0.00000 0.05444 0.04990 0.00000 -0.02605 53 2PY 0.00267 0.00000 0.00000 -0.13913 0.00000 54 2PZ 0.00000 -0.08778 -0.07237 0.00000 0.02123 55 3S 0.00000 -0.12561 0.18460 0.00000 1.13426 56 3PX 0.00000 -0.07282 -0.01596 0.00000 0.18756 57 3PY 0.00962 0.00000 0.00000 0.28069 0.00000 58 3PZ 0.00000 0.12066 0.10131 0.00000 -0.01177 59 4XX 0.00000 0.06861 -0.12305 0.00000 -0.38421 60 4YY 0.00000 0.09352 0.15873 0.00000 -0.47939 61 4ZZ 0.00000 -0.15491 -0.17357 0.00000 0.36887 62 4XY 0.48757 0.00000 0.00000 0.33865 0.00000 63 4XZ 0.00000 0.25302 0.32709 0.00000 -0.17439 64 4YZ 0.08196 0.00000 0.00000 0.03764 0.00000 65 5 F 1S 0.00000 0.00774 -0.01830 0.03327 0.00000 66 2S 0.00000 -0.11638 0.00583 0.42555 0.00000 67 2PX 0.00267 0.00000 0.00000 0.00000 0.13913 68 2PY 0.00000 -0.05444 0.04990 0.02605 0.00000 69 2PZ 0.00000 0.08778 -0.07237 -0.02123 0.00000 70 3S 0.00000 0.12561 0.18460 -1.13426 0.00000 71 3PX 0.00962 0.00000 0.00000 0.00000 -0.28069 72 3PY 0.00000 0.07282 -0.01596 -0.18756 0.00000 73 3PZ 0.00000 -0.12066 0.10131 0.01177 0.00000 74 4XX 0.00000 -0.09352 0.15873 0.47939 0.00000 75 4YY 0.00000 -0.06861 -0.12305 0.38421 0.00000 76 4ZZ 0.00000 0.15491 -0.17357 -0.36887 0.00000 77 4XY 0.48757 0.00000 0.00000 0.00000 -0.33865 78 4XZ 0.08196 0.00000 0.00000 0.00000 -0.03764 79 4YZ 0.00000 -0.25302 0.32709 0.17439 0.00000 80 6 F 1S 0.00000 -0.00774 -0.01830 0.00000 0.03327 81 2S 0.00000 0.11638 0.00583 0.00000 0.42555 82 2PX 0.00000 -0.05444 -0.04990 0.00000 -0.02605 83 2PY -0.00267 0.00000 0.00000 -0.13913 0.00000 84 2PZ 0.00000 -0.08778 -0.07237 0.00000 -0.02123 85 3S 0.00000 -0.12561 0.18460 0.00000 -1.13426 86 3PX 0.00000 0.07282 0.01596 0.00000 0.18756 87 3PY -0.00962 0.00000 0.00000 0.28069 0.00000 88 3PZ 0.00000 0.12066 0.10131 0.00000 0.01177 89 4XX 0.00000 0.06861 -0.12305 0.00000 0.38421 90 4YY 0.00000 0.09352 0.15873 0.00000 0.47939 91 4ZZ 0.00000 -0.15491 -0.17357 0.00000 -0.36887 92 4XY 0.48757 0.00000 0.00000 -0.33865 0.00000 93 4XZ 0.00000 -0.25302 -0.32709 0.00000 -0.17439 94 4YZ -0.08196 0.00000 0.00000 0.03764 0.00000 81 82 83 84 85 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 2.04449 2.07027 2.07027 2.24850 2.24850 1 1 Cl 1S 0.06828 0.00000 0.00000 0.00000 0.00000 2 2S -0.18107 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.03899 0.00000 -0.18857 4 2PY 0.00000 0.03899 0.00000 0.18857 0.00000 5 2PZ 0.06755 0.00000 0.00000 0.00000 0.00000 6 3S 1.71382 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.29757 0.00000 0.69991 8 3PY 0.00000 -0.29757 0.00000 -0.69991 0.00000 9 3PZ -0.36046 0.00000 0.00000 0.00000 0.00000 10 4S -1.07791 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 1.42898 0.00000 1.31175 12 4PY 0.00000 1.42898 0.00000 -1.31175 0.00000 13 4PZ 0.72199 0.00000 0.00000 0.00000 0.00000 14 5XX -0.23540 0.00000 0.00000 0.00000 0.00000 15 5YY -0.23540 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.44274 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.03895 0.00000 -0.18920 19 5YZ 0.00000 -0.03895 0.00000 0.18920 0.00000 20 2 F 1S -0.01801 0.05449 0.00000 -0.01416 0.00000 21 2S -0.09543 0.36169 0.00000 -1.01711 0.00000 22 2PX 0.00000 0.00000 0.12710 0.00000 0.03913 23 2PY -0.04350 0.08536 0.00000 0.30098 0.00000 24 2PZ 0.07717 0.17473 0.00000 -0.06553 0.00000 25 3S 0.38332 -1.30678 0.00000 2.03795 0.00000 26 3PX 0.00000 0.00000 -0.32374 0.00000 -0.19157 27 3PY -0.00191 0.09011 0.00000 -0.82527 0.00000 28 3PZ -0.17436 -0.28962 0.00000 0.13649 0.00000 29 4XX 0.11758 0.06349 0.00000 -0.48769 0.00000 30 4YY -0.42485 0.44271 0.00000 0.37933 0.00000 31 4ZZ 0.11390 0.09689 0.00000 -0.41314 0.00000 32 4XY 0.00000 0.00000 0.31852 0.00000 0.17254 33 4XZ 0.00000 0.00000 -0.08810 0.00000 -0.05282 34 4YZ 0.24976 0.36991 0.00000 -0.08354 0.00000 35 3 F 1S -0.05916 0.00000 0.00000 0.00000 0.00000 36 2S -0.05627 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.26732 0.00000 0.00556 38 2PY 0.00000 0.26732 0.00000 -0.00556 0.00000 39 2PZ 0.17613 0.00000 0.00000 0.00000 0.00000 40 3S 0.78781 0.00000 0.00000 0.00000 0.00000 41 3PX 0.00000 0.00000 -0.54019 0.00000 -0.13681 42 3PY 0.00000 -0.54019 0.00000 0.13681 0.00000 43 3PZ -0.11451 0.00000 0.00000 0.00000 0.00000 44 4XX 0.04794 0.00000 0.00000 0.00000 0.00000 45 4YY 0.04794 0.00000 0.00000 0.00000 0.00000 46 4ZZ -0.59256 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 -0.60789 0.00000 -0.13292 49 4YZ 0.00000 -0.60789 0.00000 0.13292 0.00000 50 4 F 1S -0.01801 0.00000 -0.05449 0.00000 -0.01416 51 2S -0.09543 0.00000 -0.36169 0.00000 -1.01711 52 2PX 0.04350 0.00000 0.08536 0.00000 -0.30098 53 2PY 0.00000 0.12710 0.00000 -0.03913 0.00000 54 2PZ 0.07717 0.00000 -0.17473 0.00000 -0.06553 55 3S 0.38332 0.00000 1.30678 0.00000 2.03795 56 3PX 0.00191 0.00000 0.09011 0.00000 0.82527 57 3PY 0.00000 -0.32374 0.00000 0.19157 0.00000 58 3PZ -0.17436 0.00000 0.28962 0.00000 0.13649 59 4XX -0.42485 0.00000 -0.44271 0.00000 0.37933 60 4YY 0.11758 0.00000 -0.06349 0.00000 -0.48769 61 4ZZ 0.11390 0.00000 -0.09689 0.00000 -0.41314 62 4XY 0.00000 -0.31852 0.00000 0.17254 0.00000 63 4XZ -0.24976 0.00000 0.36991 0.00000 0.08354 64 4YZ 0.00000 -0.08810 0.00000 0.05282 0.00000 65 5 F 1S -0.01801 -0.05449 0.00000 0.01416 0.00000 66 2S -0.09543 -0.36169 0.00000 1.01711 0.00000 67 2PX 0.00000 0.00000 0.12710 0.00000 0.03913 68 2PY 0.04350 0.08536 0.00000 0.30098 0.00000 69 2PZ 0.07717 -0.17473 0.00000 0.06553 0.00000 70 3S 0.38332 1.30678 0.00000 -2.03795 0.00000 71 3PX 0.00000 0.00000 -0.32374 0.00000 -0.19157 72 3PY 0.00191 0.09011 0.00000 -0.82527 0.00000 73 3PZ -0.17436 0.28962 0.00000 -0.13649 0.00000 74 4XX 0.11758 -0.06349 0.00000 0.48769 0.00000 75 4YY -0.42485 -0.44271 0.00000 -0.37933 0.00000 76 4ZZ 0.11390 -0.09689 0.00000 0.41314 0.00000 77 4XY 0.00000 0.00000 -0.31852 0.00000 -0.17254 78 4XZ 0.00000 0.00000 -0.08810 0.00000 -0.05282 79 4YZ -0.24976 0.36991 0.00000 -0.08354 0.00000 80 6 F 1S -0.01801 0.00000 0.05449 0.00000 0.01416 81 2S -0.09543 0.00000 0.36169 0.00000 1.01711 82 2PX -0.04350 0.00000 0.08536 0.00000 -0.30098 83 2PY 0.00000 0.12710 0.00000 -0.03913 0.00000 84 2PZ 0.07717 0.00000 0.17473 0.00000 0.06553 85 3S 0.38332 0.00000 -1.30678 0.00000 -2.03795 86 3PX -0.00191 0.00000 0.09011 0.00000 0.82527 87 3PY 0.00000 -0.32374 0.00000 0.19157 0.00000 88 3PZ -0.17436 0.00000 -0.28962 0.00000 -0.13649 89 4XX -0.42485 0.00000 0.44271 0.00000 -0.37933 90 4YY 0.11758 0.00000 0.06349 0.00000 0.48769 91 4ZZ 0.11390 0.00000 0.09689 0.00000 0.41314 92 4XY 0.00000 0.31852 0.00000 -0.17254 0.00000 93 4XZ 0.24976 0.00000 0.36991 0.00000 0.08354 94 4YZ 0.00000 -0.08810 0.00000 0.05282 0.00000 86 87 88 89 90 (A1)--V (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 2.57158 2.70817 2.88148 3.79133 3.83139 1 1 Cl 1S 0.00996 0.00000 0.00901 -0.00000 -0.00932 2 2S 0.03083 -0.00000 -0.43410 -0.00000 -0.04740 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.12760 -0.00000 0.01788 -0.00000 -0.01800 6 3S 0.42435 -0.00000 -0.57013 -0.00000 -0.47562 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.52492 0.00000 0.08635 0.00000 0.21174 10 4S -0.92498 0.00000 4.53506 0.00000 1.17110 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.61424 -0.00000 -1.88423 -0.00000 -0.18411 14 5XX 0.36556 0.88911 -0.28044 0.21791 0.19828 15 5YY 0.36556 -0.88911 -0.28044 -0.21791 0.19828 16 5ZZ -0.87145 -0.00000 -0.66040 -0.00000 -0.19845 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S -0.00757 0.01293 -0.04098 -0.29324 0.20881 21 2S 0.08400 -0.42882 0.72673 -0.69314 0.59132 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY -0.09331 0.20089 -0.11406 0.14200 -0.10295 24 2PZ 0.00113 -0.00768 -0.07445 0.00555 -0.05597 25 3S 0.02899 0.56694 -1.32916 3.15978 -2.52218 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.13303 -0.49925 0.68183 -0.32259 0.34725 28 3PZ -0.05425 0.02797 0.25935 -0.00542 0.13682 29 4XX 0.19916 -0.19709 -0.07177 -1.16872 0.97703 30 4YY -0.22259 0.47201 -0.25065 -1.04119 0.70464 31 4ZZ 0.00363 -0.26952 -0.04075 -1.29237 0.78198 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.05141 -0.07566 -0.12382 -0.00653 -0.09310 35 3 F 1S 0.02271 0.00000 -0.03315 -0.00000 -0.42680 36 2S -1.08913 0.00000 0.94395 -0.00000 -1.00882 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ -0.36627 -0.00000 0.00371 -0.00000 -0.23178 40 3S 1.80992 -0.00000 -2.22859 0.00000 4.43820 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PZ 1.08868 -0.00000 -0.67265 0.00000 0.44531 44 4XX -0.39833 0.12138 -0.16285 0.16107 -1.81053 45 4YY -0.39833 -0.12138 -0.16285 -0.16107 -1.81053 46 4ZZ 0.74364 0.00000 -0.01381 -0.00000 -1.52999 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S -0.00757 -0.01293 -0.04098 0.29324 0.20881 51 2S 0.08400 0.42882 0.72673 0.69314 0.59132 52 2PX 0.09331 0.20089 0.11406 0.14200 0.10295 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00113 0.00768 -0.07445 -0.00555 -0.05597 55 3S 0.02899 -0.56694 -1.32916 -3.15978 -2.52218 56 3PX -0.13303 -0.49925 -0.68183 -0.32259 -0.34725 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ -0.05425 -0.02797 0.25935 0.00542 0.13682 59 4XX -0.22259 -0.47201 -0.25065 1.04119 0.70464 60 4YY 0.19916 0.19709 -0.07177 1.16872 0.97703 61 4ZZ 0.00363 0.26952 -0.04075 1.29237 0.78198 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ -0.05141 -0.07566 0.12382 -0.00653 0.09310 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S -0.00757 0.01293 -0.04098 -0.29324 0.20881 66 2S 0.08400 -0.42882 0.72673 -0.69314 0.59132 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.09331 -0.20089 0.11406 -0.14200 0.10295 69 2PZ 0.00113 -0.00768 -0.07445 0.00555 -0.05597 70 3S 0.02899 0.56694 -1.32916 3.15978 -2.52218 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY -0.13303 0.49925 -0.68183 0.32259 -0.34725 73 3PZ -0.05425 0.02797 0.25935 -0.00542 0.13682 74 4XX 0.19916 -0.19709 -0.07177 -1.16872 0.97703 75 4YY -0.22259 0.47201 -0.25065 -1.04119 0.70464 76 4ZZ 0.00363 -0.26952 -0.04075 -1.29237 0.78198 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ -0.05141 0.07566 0.12382 0.00653 0.09310 80 6 F 1S -0.00757 -0.01293 -0.04098 0.29324 0.20881 81 2S 0.08400 0.42882 0.72673 0.69314 0.59132 82 2PX -0.09331 -0.20089 -0.11406 -0.14200 -0.10295 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00113 0.00768 -0.07445 -0.00555 -0.05597 85 3S 0.02899 -0.56694 -1.32916 -3.15978 -2.52218 86 3PX 0.13303 0.49925 0.68183 0.32259 0.34725 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PZ -0.05425 -0.02797 0.25935 0.00542 0.13682 89 4XX -0.22259 -0.47201 -0.25065 1.04119 0.70464 90 4YY 0.19916 0.19709 -0.07177 1.16872 0.97703 91 4ZZ 0.00363 0.26952 -0.04075 1.29237 0.78198 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.05141 0.07566 -0.12382 0.00653 -0.09310 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 4.32227 4.32227 4.38093 6.40907 1 1 Cl 1S 0.00000 0.00000 0.15862 0.03560 2 2S 0.00000 0.00000 -0.70042 0.72845 3 2PX 0.00000 -0.02873 0.00000 0.00000 4 2PY 0.02873 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.04245 -0.05219 6 3S 0.00000 0.00000 5.58119 2.65540 7 3PX 0.00000 0.19149 0.00000 0.00000 8 3PY -0.19149 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.17675 0.09008 10 4S 0.00000 0.00000 -0.73720 -11.37067 11 4PX 0.00000 2.13989 0.00000 0.00000 12 4PY -2.13989 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.24068 4.49571 14 5XX 0.00000 0.00000 -2.57438 0.30109 15 5YY 0.00000 0.00000 -2.57438 0.30109 16 5ZZ 0.00000 0.00000 -2.41225 0.50151 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.08799 0.00000 0.00000 19 5YZ 0.08799 0.00000 0.00000 0.00000 20 2 F 1S -0.51132 0.00000 -0.00017 -0.37042 21 2S -1.67811 0.00000 -0.19146 -1.85468 22 2PX 0.00000 0.00320 0.00000 0.00000 23 2PY 0.23538 0.00000 0.07544 0.19673 24 2PZ -0.04407 0.00000 -0.00418 0.06960 25 3S 6.79649 0.00000 0.31285 6.73550 26 3PX 0.00000 -0.16837 0.00000 0.00000 27 3PY -0.85129 0.00000 -0.24742 -1.46485 28 3PZ 0.12823 0.00000 -0.00298 -0.39362 29 4XX -2.12377 0.00000 -0.10795 -1.48342 30 4YY -1.89235 0.00000 0.22860 -1.19258 31 4ZZ -2.09919 0.00000 -0.11081 -1.57302 32 4XY 0.00000 0.01615 0.00000 0.00000 33 4XZ 0.00000 -0.02615 0.00000 0.00000 34 4YZ -0.03579 0.00000 -0.02454 0.09582 35 3 F 1S 0.00000 0.00000 -0.03135 -0.71803 36 2S 0.00000 0.00000 -0.28503 -3.48644 37 2PX 0.00000 -0.03023 0.00000 0.00000 38 2PY 0.03023 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 -0.06797 -0.30576 40 3S 0.00000 0.00000 0.74376 12.95653 41 3PX 0.00000 -0.07424 0.00000 0.00000 42 3PY 0.07424 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.29057 2.30584 44 4XX 0.00000 0.00000 -0.22253 -2.89096 45 4YY 0.00000 0.00000 -0.22253 -2.89096 46 4ZZ 0.00000 0.00000 0.11345 -2.54123 47 4XY 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.03345 0.00000 0.00000 49 4YZ -0.03345 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 -0.51132 -0.00017 -0.37042 51 2S 0.00000 -1.67811 -0.19146 -1.85468 52 2PX 0.00000 -0.23538 -0.07544 -0.19673 53 2PY -0.00320 0.00000 0.00000 0.00000 54 2PZ 0.00000 -0.04407 -0.00418 0.06960 55 3S 0.00000 6.79649 0.31285 6.73550 56 3PX 0.00000 0.85129 0.24742 1.46485 57 3PY 0.16837 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.12823 -0.00298 -0.39362 59 4XX 0.00000 -1.89235 0.22860 -1.19258 60 4YY 0.00000 -2.12377 -0.10795 -1.48342 61 4ZZ 0.00000 -2.09919 -0.11081 -1.57302 62 4XY 0.01615 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.03579 0.02454 -0.09582 64 4YZ 0.02615 0.00000 0.00000 0.00000 65 5 F 1S 0.51132 0.00000 -0.00017 -0.37042 66 2S 1.67811 0.00000 -0.19146 -1.85468 67 2PX 0.00000 0.00320 0.00000 0.00000 68 2PY 0.23538 0.00000 -0.07544 -0.19673 69 2PZ 0.04407 0.00000 -0.00418 0.06960 70 3S -6.79649 0.00000 0.31285 6.73550 71 3PX 0.00000 -0.16837 0.00000 0.00000 72 3PY -0.85129 0.00000 0.24742 1.46485 73 3PZ -0.12823 0.00000 -0.00298 -0.39362 74 4XX 2.12377 0.00000 -0.10795 -1.48342 75 4YY 1.89235 0.00000 0.22860 -1.19258 76 4ZZ 2.09919 0.00000 -0.11081 -1.57302 77 4XY 0.00000 -0.01615 0.00000 0.00000 78 4XZ 0.00000 -0.02615 0.00000 0.00000 79 4YZ -0.03579 0.00000 0.02454 -0.09582 80 6 F 1S 0.00000 0.51132 -0.00017 -0.37042 81 2S 0.00000 1.67811 -0.19146 -1.85468 82 2PX 0.00000 -0.23538 0.07544 0.19673 83 2PY -0.00320 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.04407 -0.00418 0.06960 85 3S 0.00000 -6.79649 0.31285 6.73550 86 3PX 0.00000 0.85129 -0.24742 -1.46485 87 3PY 0.16837 0.00000 0.00000 0.00000 88 3PZ 0.00000 -0.12823 -0.00298 -0.39362 89 4XX 0.00000 1.89235 0.22860 -1.19258 90 4YY 0.00000 2.12377 -0.10795 -1.48342 91 4ZZ 0.00000 2.09919 -0.11081 -1.57302 92 4XY -0.01615 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.03579 -0.02454 0.09582 94 4YZ 0.02615 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16364 2 2S -0.62744 2.41921 3 2PX 0.00000 -0.00000 2.06492 4 2PY 0.00000 -0.00000 -0.00000 2.06492 5 2PZ -0.01040 0.05054 -0.00000 -0.00000 2.09216 6 3S 0.09570 -0.62074 0.00000 0.00000 -0.10826 7 3PX -0.00000 0.00000 -0.20416 0.00000 0.00000 8 3PY -0.00000 0.00000 0.00000 -0.20416 0.00000 9 3PZ 0.02817 -0.13291 0.00000 0.00000 -0.27947 10 4S 0.04915 -0.21403 0.00000 0.00000 -0.13663 11 4PX -0.00000 0.00000 -0.03065 0.00000 0.00000 12 4PY -0.00000 0.00000 0.00000 -0.03065 0.00000 13 4PZ 0.01457 -0.05923 0.00000 0.00000 -0.07469 14 5XX 0.01690 -0.00130 -0.00000 -0.00000 0.01091 15 5YY 0.01690 -0.00130 -0.00000 -0.00000 0.01091 16 5ZZ 0.02431 -0.03345 -0.00000 -0.00000 0.00611 17 5XY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 18 5XZ -0.00000 0.00000 0.00686 -0.00000 -0.00000 19 5YZ -0.00000 0.00000 -0.00000 0.00686 -0.00000 20 2 F 1S 0.00303 -0.01343 0.00000 -0.00045 -0.00377 21 2S -0.00586 0.02400 -0.00000 0.00395 0.00101 22 2PX -0.00000 0.00000 -0.01771 -0.00000 0.00000 23 2PY 0.00103 -0.00837 -0.00000 0.13721 -0.05814 24 2PZ -0.00731 0.03639 0.00000 -0.01642 -0.00414 25 3S -0.01653 0.07773 -0.00000 0.01764 0.03514 26 3PX -0.00000 0.00000 -0.01194 -0.00000 0.00000 27 3PY 0.00358 -0.02095 -0.00000 0.09554 -0.05127 28 3PZ -0.00616 0.02955 0.00000 -0.01110 0.00116 29 4XX 0.00028 -0.00211 -0.00000 0.00286 -0.00299 30 4YY 0.00240 -0.01109 0.00000 -0.01479 0.00041 31 4ZZ 0.00061 -0.00370 -0.00000 0.00298 -0.00506 32 4XY -0.00000 0.00000 0.00443 0.00000 0.00000 33 4XZ 0.00000 -0.00000 -0.00030 -0.00000 -0.00000 34 4YZ -0.00024 0.00117 -0.00000 0.00139 0.00435 35 3 F 1S 0.00163 -0.00763 -0.00000 -0.00000 0.00070 36 2S -0.00548 0.02146 0.00000 0.00000 -0.00777 37 2PX -0.00000 0.00000 -0.01230 0.00000 0.00000 38 2PY -0.00000 0.00000 0.00000 -0.01230 -0.00000 39 2PZ 0.01465 -0.05668 0.00000 -0.00000 0.15054 40 3S -0.00425 0.02877 0.00000 0.00000 -0.01509 41 3PX -0.00000 0.00000 -0.00675 0.00000 -0.00000 42 3PY -0.00000 0.00000 0.00000 -0.00675 -0.00000 43 3PZ 0.00973 -0.03424 -0.00000 -0.00000 0.10444 44 4XX -0.00102 0.00260 0.00000 0.00000 -0.00430 45 4YY -0.00102 0.00260 0.00000 0.00000 -0.00430 46 4ZZ 0.00186 -0.00931 0.00000 -0.00000 0.01541 47 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 -0.00000 -0.00486 0.00000 0.00000 49 4YZ -0.00000 0.00000 0.00000 -0.00486 -0.00000 50 4 F 1S 0.00303 -0.01343 0.00045 -0.00000 -0.00377 51 2S -0.00586 0.02400 -0.00395 0.00000 0.00101 52 2PX -0.00103 0.00837 0.13721 -0.00000 0.05814 53 2PY 0.00000 -0.00000 -0.00000 -0.01771 -0.00000 54 2PZ -0.00731 0.03639 0.01642 -0.00000 -0.00414 55 3S -0.01653 0.07773 -0.01764 0.00000 0.03514 56 3PX -0.00358 0.02095 0.09554 -0.00000 0.05127 57 3PY 0.00000 -0.00000 -0.00000 -0.01194 -0.00000 58 3PZ -0.00616 0.02955 0.01110 -0.00000 0.00116 59 4XX 0.00240 -0.01109 0.01479 -0.00000 0.00041 60 4YY 0.00028 -0.00211 -0.00286 0.00000 -0.00299 61 4ZZ 0.00061 -0.00370 -0.00298 0.00000 -0.00506 62 4XY -0.00000 0.00000 -0.00000 -0.00443 0.00000 63 4XZ 0.00024 -0.00117 0.00139 -0.00000 -0.00435 64 4YZ -0.00000 0.00000 -0.00000 -0.00030 0.00000 65 5 F 1S 0.00303 -0.01343 -0.00000 0.00045 -0.00377 66 2S -0.00586 0.02400 0.00000 -0.00395 0.00101 67 2PX 0.00000 -0.00000 -0.01771 -0.00000 -0.00000 68 2PY -0.00103 0.00837 -0.00000 0.13721 0.05814 69 2PZ -0.00731 0.03639 -0.00000 0.01642 -0.00414 70 3S -0.01653 0.07773 0.00000 -0.01764 0.03514 71 3PX 0.00000 -0.00000 -0.01194 -0.00000 -0.00000 72 3PY -0.00358 0.02095 -0.00000 0.09554 0.05127 73 3PZ -0.00616 0.02955 -0.00000 0.01110 0.00116 74 4XX 0.00028 -0.00211 0.00000 -0.00286 -0.00299 75 4YY 0.00240 -0.01109 -0.00000 0.01479 0.00041 76 4ZZ 0.00061 -0.00370 0.00000 -0.00298 -0.00506 77 4XY -0.00000 0.00000 -0.00443 -0.00000 0.00000 78 4XZ -0.00000 0.00000 -0.00030 -0.00000 0.00000 79 4YZ 0.00024 -0.00117 -0.00000 0.00139 -0.00435 80 6 F 1S 0.00303 -0.01343 -0.00045 0.00000 -0.00377 81 2S -0.00586 0.02400 0.00395 -0.00000 0.00101 82 2PX 0.00103 -0.00837 0.13721 -0.00000 -0.05814 83 2PY -0.00000 0.00000 -0.00000 -0.01771 0.00000 84 2PZ -0.00731 0.03639 -0.01642 0.00000 -0.00414 85 3S -0.01653 0.07773 0.01764 -0.00000 0.03514 86 3PX 0.00358 -0.02095 0.09554 -0.00000 -0.05127 87 3PY -0.00000 0.00000 -0.00000 -0.01194 0.00000 88 3PZ -0.00616 0.02955 -0.01110 0.00000 0.00116 89 4XX 0.00240 -0.01109 -0.01479 0.00000 0.00041 90 4YY 0.00028 -0.00211 0.00286 -0.00000 -0.00299 91 4ZZ 0.00061 -0.00370 0.00298 -0.00000 -0.00506 92 4XY -0.00000 0.00000 0.00000 0.00443 0.00000 93 4XZ -0.00024 0.00117 0.00139 -0.00000 0.00435 94 4YZ 0.00000 -0.00000 -0.00000 -0.00030 -0.00000 6 7 8 9 10 6 3S 1.79270 7 3PX -0.00000 0.68326 8 3PY -0.00000 -0.00000 0.68326 9 3PZ 0.29766 -0.00000 -0.00000 0.88700 10 4S 0.42699 -0.00000 -0.00000 0.31700 0.24315 11 4PX -0.00000 0.04980 -0.00000 -0.00000 -0.00000 12 4PY -0.00000 -0.00000 0.04980 -0.00000 -0.00000 13 4PZ 0.16036 -0.00000 -0.00000 0.18566 0.06251 14 5XX -0.06431 0.00000 0.00000 -0.02210 -0.03406 15 5YY -0.06431 0.00000 0.00000 -0.02210 -0.03406 16 5ZZ 0.01905 0.00000 0.00000 -0.02360 0.01850 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.02598 0.00000 0.00000 0.00000 19 5YZ -0.00000 0.00000 -0.02598 0.00000 -0.00000 20 2 F 1S 0.03711 -0.00000 0.00994 0.00876 0.02056 21 2S -0.07957 0.00000 -0.02542 -0.00792 -0.03458 22 2PX -0.00000 0.03513 0.00000 -0.00000 -0.00000 23 2PY 0.03096 0.00000 -0.36585 0.16289 0.11309 24 2PZ -0.07695 -0.00000 0.03578 -0.00181 -0.11486 25 3S -0.18091 0.00000 -0.07175 -0.07205 -0.09602 26 3PX -0.00000 0.02409 0.00000 -0.00000 -0.00000 27 3PY 0.05938 0.00000 -0.23825 0.13662 0.10055 28 3PZ -0.06594 -0.00000 0.02331 -0.01286 -0.08475 29 4XX 0.00178 0.00000 -0.00387 0.00443 0.00399 30 4YY 0.01656 -0.00000 0.02959 -0.00395 0.00025 31 4ZZ 0.00558 0.00000 -0.00412 0.00909 0.00657 32 4XY -0.00000 -0.00851 -0.00000 -0.00000 -0.00000 33 4XZ 0.00000 0.00053 0.00000 0.00000 -0.00000 34 4YZ -0.00207 0.00000 -0.00258 -0.00829 0.00016 35 3 F 1S 0.02158 0.00000 0.00000 -0.01416 0.01556 36 2S -0.07390 -0.00000 -0.00000 0.02596 -0.04030 37 2PX -0.00000 0.02337 -0.00000 0.00000 0.00000 38 2PY -0.00000 -0.00000 0.02337 0.00000 0.00000 39 2PZ 0.16323 0.00000 0.00000 -0.39840 -0.05904 40 3S -0.04732 -0.00000 -0.00000 0.11462 -0.03124 41 3PX -0.00000 0.01250 -0.00000 0.00000 0.00000 42 3PY -0.00000 -0.00000 0.01250 0.00000 0.00000 43 3PZ 0.10151 0.00000 0.00000 -0.24645 -0.04432 44 4XX -0.01220 -0.00000 0.00000 -0.00101 -0.00186 45 4YY -0.01220 0.00000 -0.00000 -0.00101 -0.00186 46 4ZZ 0.01283 -0.00000 0.00000 -0.03598 -0.00896 47 4XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00914 -0.00000 -0.00000 0.00000 49 4YZ -0.00000 -0.00000 0.00914 0.00000 0.00000 50 4 F 1S 0.03711 -0.00994 0.00000 0.00876 0.02056 51 2S -0.07957 0.02542 -0.00000 -0.00792 -0.03458 52 2PX -0.03096 -0.36585 0.00000 -0.16289 -0.11309 53 2PY 0.00000 0.00000 0.03513 0.00000 0.00000 54 2PZ -0.07695 -0.03578 0.00000 -0.00181 -0.11486 55 3S -0.18091 0.07175 -0.00000 -0.07205 -0.09602 56 3PX -0.05938 -0.23825 0.00000 -0.13662 -0.10055 57 3PY 0.00000 0.00000 0.02409 0.00000 0.00000 58 3PZ -0.06594 -0.02331 0.00000 -0.01286 -0.08475 59 4XX 0.01656 -0.02959 0.00000 -0.00395 0.00025 60 4YY 0.00178 0.00387 -0.00000 0.00443 0.00399 61 4ZZ 0.00558 0.00412 -0.00000 0.00909 0.00657 62 4XY -0.00000 0.00000 0.00851 0.00000 -0.00000 63 4XZ 0.00207 -0.00258 0.00000 0.00829 -0.00016 64 4YZ -0.00000 0.00000 0.00053 -0.00000 -0.00000 65 5 F 1S 0.03711 0.00000 -0.00994 0.00876 0.02056 66 2S -0.07957 -0.00000 0.02542 -0.00792 -0.03458 67 2PX 0.00000 0.03513 0.00000 0.00000 0.00000 68 2PY -0.03096 0.00000 -0.36585 -0.16289 -0.11309 69 2PZ -0.07695 0.00000 -0.03578 -0.00181 -0.11486 70 3S -0.18091 -0.00000 0.07175 -0.07205 -0.09602 71 3PX 0.00000 0.02409 0.00000 0.00000 0.00000 72 3PY -0.05938 0.00000 -0.23825 -0.13662 -0.10055 73 3PZ -0.06594 0.00000 -0.02331 -0.01286 -0.08475 74 4XX 0.00178 -0.00000 0.00387 0.00443 0.00399 75 4YY 0.01656 0.00000 -0.02959 -0.00395 0.00025 76 4ZZ 0.00558 -0.00000 0.00412 0.00909 0.00657 77 4XY -0.00000 0.00851 0.00000 -0.00000 -0.00000 78 4XZ -0.00000 0.00053 0.00000 -0.00000 -0.00000 79 4YZ 0.00207 0.00000 -0.00258 0.00829 -0.00016 80 6 F 1S 0.03711 0.00994 -0.00000 0.00876 0.02056 81 2S -0.07957 -0.02542 0.00000 -0.00792 -0.03458 82 2PX 0.03096 -0.36585 0.00000 0.16289 0.11309 83 2PY -0.00000 0.00000 0.03513 -0.00000 -0.00000 84 2PZ -0.07695 0.03578 -0.00000 -0.00181 -0.11486 85 3S -0.18091 -0.07175 0.00000 -0.07205 -0.09602 86 3PX 0.05938 -0.23825 0.00000 0.13662 0.10055 87 3PY -0.00000 0.00000 0.02409 -0.00000 -0.00000 88 3PZ -0.06594 0.02331 -0.00000 -0.01286 -0.08475 89 4XX 0.01656 0.02959 -0.00000 -0.00395 0.00025 90 4YY 0.00178 -0.00387 0.00000 0.00443 0.00399 91 4ZZ 0.00558 -0.00412 0.00000 0.00909 0.00657 92 4XY -0.00000 -0.00000 -0.00851 0.00000 -0.00000 93 4XZ -0.00207 -0.00258 0.00000 -0.00829 0.00016 94 4YZ 0.00000 0.00000 0.00053 0.00000 -0.00000 11 12 13 14 15 11 4PX 0.05627 12 4PY -0.00000 0.05627 13 4PZ -0.00000 -0.00000 0.09880 14 5XX 0.00000 0.00000 -0.02023 0.04611 15 5YY 0.00000 0.00000 -0.02023 -0.01910 0.04611 16 5ZZ -0.00000 -0.00000 0.02187 -0.01749 -0.01749 17 5XY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 18 5XZ 0.00762 -0.00000 0.00000 -0.00000 0.00000 19 5YZ -0.00000 0.00762 -0.00000 0.00000 -0.00000 20 2 F 1S -0.00000 0.01033 0.00015 0.00283 -0.01032 21 2S 0.00000 -0.02205 -0.00305 -0.00748 0.02629 22 2PX 0.11590 -0.00000 -0.00000 -0.00000 -0.00000 23 2PY -0.00000 0.00853 0.07825 0.03810 -0.12263 24 2PZ -0.00000 0.09093 0.07549 0.00018 0.01805 25 3S 0.00000 -0.05637 -0.00528 0.00311 0.02857 26 3PX 0.07592 -0.00000 -0.00000 -0.00000 -0.00000 27 3PY -0.00000 0.01695 0.05841 0.02415 -0.08985 28 3PZ -0.00000 0.06288 0.04661 0.00153 0.01392 29 4XX 0.00000 0.00362 -0.00093 0.00031 -0.00076 30 4YY 0.00000 0.00007 -0.00401 -0.00421 0.00803 31 4ZZ -0.00000 0.00270 0.00128 -0.00124 -0.00081 32 4XY -0.00343 -0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00076 0.00000 0.00000 -0.00000 0.00000 34 4YZ 0.00000 -0.00310 -0.00367 0.00036 -0.00075 35 3 F 1S 0.00000 0.00000 -0.02034 0.00484 0.00484 36 2S -0.00000 -0.00000 0.04101 -0.00850 -0.00850 37 2PX 0.05931 -0.00000 -0.00000 0.00000 0.00000 38 2PY -0.00000 0.05931 -0.00000 0.00000 0.00000 39 2PZ -0.00000 -0.00000 0.04403 -0.05041 -0.05041 40 3S -0.00000 -0.00000 0.08734 -0.01374 -0.01374 41 3PX 0.03071 -0.00000 -0.00000 0.00000 0.00000 42 3PY -0.00000 0.03071 -0.00000 0.00000 0.00000 43 3PZ -0.00000 -0.00000 0.04666 -0.03584 -0.03584 44 4XX 0.00000 0.00000 -0.00422 0.00208 0.00071 45 4YY 0.00000 0.00000 -0.00422 0.00071 0.00208 46 4ZZ -0.00000 -0.00000 0.00318 -0.00337 -0.00337 47 4XY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 48 4XZ 0.00007 -0.00000 0.00000 -0.00000 -0.00000 49 4YZ -0.00000 0.00007 -0.00000 0.00000 0.00000 50 4 F 1S -0.01033 0.00000 0.00015 -0.01032 0.00283 51 2S 0.02205 -0.00000 -0.00305 0.02629 -0.00748 52 2PX 0.00853 -0.00000 -0.07825 0.12263 -0.03810 53 2PY -0.00000 0.11590 0.00000 -0.00000 0.00000 54 2PZ -0.09093 0.00000 0.07549 0.01805 0.00018 55 3S 0.05637 -0.00000 -0.00528 0.02857 0.00311 56 3PX 0.01695 -0.00000 -0.05841 0.08985 -0.02415 57 3PY -0.00000 0.07592 0.00000 -0.00000 0.00000 58 3PZ -0.06288 0.00000 0.04661 0.01392 0.00153 59 4XX -0.00007 -0.00000 -0.00401 0.00803 -0.00421 60 4YY -0.00362 -0.00000 -0.00093 -0.00076 0.00031 61 4ZZ -0.00270 0.00000 0.00128 -0.00081 -0.00124 62 4XY 0.00000 0.00343 0.00000 -0.00000 0.00000 63 4XZ -0.00310 0.00000 0.00367 0.00075 -0.00036 64 4YZ 0.00000 0.00076 -0.00000 -0.00000 0.00000 65 5 F 1S 0.00000 -0.01033 0.00015 0.00283 -0.01032 66 2S -0.00000 0.02205 -0.00305 -0.00748 0.02629 67 2PX 0.11590 -0.00000 0.00000 0.00000 0.00000 68 2PY -0.00000 0.00853 -0.07825 -0.03810 0.12263 69 2PZ 0.00000 -0.09093 0.07549 0.00018 0.01805 70 3S -0.00000 0.05637 -0.00528 0.00311 0.02857 71 3PX 0.07592 -0.00000 0.00000 0.00000 0.00000 72 3PY -0.00000 0.01695 -0.05841 -0.02415 0.08985 73 3PZ 0.00000 -0.06288 0.04661 0.00153 0.01392 74 4XX -0.00000 -0.00362 -0.00093 0.00031 -0.00076 75 4YY -0.00000 -0.00007 -0.00401 -0.00421 0.00803 76 4ZZ 0.00000 -0.00270 0.00128 -0.00124 -0.00081 77 4XY 0.00343 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00076 0.00000 -0.00000 0.00000 -0.00000 79 4YZ 0.00000 -0.00310 0.00367 -0.00036 0.00075 80 6 F 1S 0.01033 -0.00000 0.00015 -0.01032 0.00283 81 2S -0.02205 0.00000 -0.00305 0.02629 -0.00748 82 2PX 0.00853 -0.00000 0.07825 -0.12263 0.03810 83 2PY -0.00000 0.11590 -0.00000 0.00000 -0.00000 84 2PZ 0.09093 -0.00000 0.07549 0.01805 0.00018 85 3S -0.05637 0.00000 -0.00528 0.02857 0.00311 86 3PX 0.01695 -0.00000 0.05841 -0.08985 0.02415 87 3PY -0.00000 0.07592 -0.00000 0.00000 -0.00000 88 3PZ 0.06288 -0.00000 0.04661 0.01392 0.00153 89 4XX 0.00007 0.00000 -0.00401 0.00803 -0.00421 90 4YY 0.00362 0.00000 -0.00093 -0.00076 0.00031 91 4ZZ 0.00270 -0.00000 0.00128 -0.00081 -0.00124 92 4XY -0.00000 -0.00343 0.00000 -0.00000 0.00000 93 4XZ -0.00310 0.00000 -0.00367 -0.00075 0.00036 94 4YZ 0.00000 0.00076 0.00000 0.00000 -0.00000 16 17 18 19 20 16 5ZZ 0.03118 17 5XY 0.00000 0.01742 18 5XZ -0.00000 -0.00000 0.01410 19 5YZ -0.00000 -0.00000 -0.00000 0.01410 20 2 F 1S 0.00475 0.00000 -0.00000 0.00044 2.08795 21 2S -0.01002 -0.00000 -0.00000 0.00275 -0.21533 22 2PX -0.00000 0.05755 -0.00047 -0.00000 0.00000 23 2PY 0.05916 -0.00000 -0.00000 0.01504 -0.02026 24 2PZ -0.00178 -0.00000 -0.00000 0.05936 0.00260 25 3S -0.01121 -0.00000 0.00000 -0.00779 -0.24303 26 3PX -0.00000 0.04476 -0.00194 -0.00000 0.00000 27 3PY 0.04349 -0.00000 -0.00000 0.01197 -0.00519 28 3PZ -0.00266 -0.00000 -0.00000 0.04415 0.00103 29 4XX -0.00018 0.00000 -0.00000 0.00181 -0.01713 30 4YY -0.00359 0.00000 -0.00000 0.00025 -0.02510 31 4ZZ 0.00079 0.00000 -0.00000 0.00181 -0.01727 32 4XY 0.00000 -0.00374 0.00070 -0.00000 0.00000 33 4XZ -0.00000 0.00022 0.00066 0.00000 0.00000 34 4YZ 0.00057 -0.00000 0.00000 -0.00312 0.00015 35 3 F 1S -0.01031 -0.00000 -0.00000 0.00000 0.00019 36 2S 0.02448 0.00000 0.00000 -0.00000 0.00176 37 2PX 0.00000 0.00000 -0.05622 0.00000 -0.00000 38 2PY -0.00000 0.00000 0.00000 -0.05622 0.00983 39 2PZ 0.10432 0.00000 0.00000 -0.00000 0.00315 40 3S 0.03001 0.00000 0.00000 -0.00000 -0.00651 41 3PX 0.00000 0.00000 -0.04352 0.00000 -0.00000 42 3PY -0.00000 0.00000 0.00000 -0.04352 0.00524 43 3PZ 0.07398 0.00000 0.00000 -0.00000 0.00057 44 4XX -0.00199 -0.00000 -0.00000 0.00000 0.00092 45 4YY -0.00199 -0.00000 -0.00000 0.00000 0.00013 46 4ZZ 0.00801 0.00000 0.00000 -0.00000 0.00156 47 4XY 0.00000 0.00119 0.00000 -0.00000 -0.00000 48 4XZ 0.00000 0.00000 -0.00429 0.00000 -0.00000 49 4YZ -0.00000 -0.00000 0.00000 -0.00429 0.00031 50 4 F 1S 0.00475 0.00000 -0.00044 0.00000 0.00072 51 2S -0.01002 -0.00000 -0.00275 0.00000 0.00083 52 2PX -0.05916 -0.00000 0.01504 -0.00000 -0.00122 53 2PY 0.00000 -0.05755 -0.00000 -0.00047 0.01055 54 2PZ -0.00178 -0.00000 -0.05936 0.00000 -0.00377 55 3S -0.01121 -0.00000 0.00779 -0.00000 -0.00826 56 3PX -0.04349 -0.00000 0.01197 -0.00000 -0.00304 57 3PY 0.00000 -0.04476 -0.00000 -0.00194 0.00606 58 3PZ -0.00266 -0.00000 -0.04415 0.00000 -0.00255 59 4XX -0.00359 -0.00000 -0.00025 0.00000 0.00132 60 4YY -0.00018 0.00000 -0.00181 0.00000 0.00046 61 4ZZ 0.00079 0.00000 -0.00181 0.00000 0.00123 62 4XY 0.00000 -0.00374 0.00000 -0.00070 0.00031 63 4XZ -0.00057 -0.00000 -0.00312 0.00000 0.00007 64 4YZ 0.00000 -0.00022 0.00000 0.00066 0.00007 65 5 F 1S 0.00475 0.00000 0.00000 -0.00044 0.00031 66 2S -0.01002 -0.00000 0.00000 -0.00275 0.00077 67 2PX 0.00000 -0.05755 -0.00047 -0.00000 0.00000 68 2PY -0.05916 0.00000 -0.00000 0.01504 -0.01197 69 2PZ -0.00178 -0.00000 0.00000 -0.05936 -0.00869 70 3S -0.01121 -0.00000 -0.00000 0.00779 -0.00138 71 3PX 0.00000 -0.04476 -0.00194 -0.00000 0.00000 72 3PY -0.04349 0.00000 -0.00000 0.01197 -0.00883 73 3PZ -0.00266 -0.00000 0.00000 -0.04415 -0.00555 74 4XX -0.00018 0.00000 0.00000 -0.00181 0.00053 75 4YY -0.00359 0.00000 0.00000 -0.00025 0.00005 76 4ZZ 0.00079 0.00000 0.00000 -0.00181 0.00071 77 4XY 0.00000 -0.00374 -0.00070 0.00000 -0.00000 78 4XZ 0.00000 -0.00022 0.00066 0.00000 0.00000 79 4YZ -0.00057 0.00000 0.00000 -0.00312 -0.00004 80 6 F 1S 0.00475 0.00000 0.00044 -0.00000 0.00072 81 2S -0.01002 -0.00000 0.00275 -0.00000 0.00083 82 2PX 0.05916 0.00000 0.01504 -0.00000 0.00122 83 2PY -0.00000 0.05755 -0.00000 -0.00047 0.01055 84 2PZ -0.00178 -0.00000 0.05936 -0.00000 -0.00377 85 3S -0.01121 -0.00000 -0.00779 0.00000 -0.00826 86 3PX 0.04349 0.00000 0.01197 -0.00000 0.00304 87 3PY -0.00000 0.04476 -0.00000 -0.00194 0.00606 88 3PZ -0.00266 -0.00000 0.04415 -0.00000 -0.00255 89 4XX -0.00359 -0.00000 0.00025 -0.00000 0.00132 90 4YY -0.00018 0.00000 0.00181 -0.00000 0.00046 91 4ZZ 0.00079 0.00000 0.00181 -0.00000 0.00123 92 4XY 0.00000 -0.00374 -0.00000 0.00070 -0.00031 93 4XZ 0.00057 0.00000 -0.00312 0.00000 -0.00007 94 4YZ -0.00000 0.00022 0.00000 0.00066 0.00007 21 22 23 24 25 21 2S 0.55899 22 2PX -0.00000 0.87705 23 2PY 0.04734 -0.00000 0.62532 24 2PZ 0.00349 -0.00000 0.00148 0.87409 25 3S 0.59531 -0.00000 0.04948 -0.03315 0.67616 26 3PX -0.00000 0.61185 -0.00000 -0.00000 -0.00000 27 3PY 0.01623 -0.00000 0.44464 0.00801 0.00466 28 3PZ 0.00483 -0.00000 -0.00432 0.61526 -0.02151 29 4XX 0.00272 0.00000 0.00779 0.00341 -0.00088 30 4YY 0.01928 0.00000 -0.03987 0.00115 0.01647 31 4ZZ 0.00309 -0.00000 0.00871 0.00834 -0.00066 32 4XY -0.00000 -0.03125 0.00000 -0.00000 -0.00000 33 4XZ 0.00000 0.00258 -0.00000 0.00000 -0.00000 34 4YZ -0.00105 -0.00000 0.00097 -0.03138 0.00184 35 3 F 1S 0.00243 0.00000 -0.00827 -0.01168 -0.00730 36 2S -0.00814 -0.00000 0.01497 0.02323 0.01231 37 2PX 0.00000 -0.02312 -0.00000 -0.00000 0.00000 38 2PY -0.02916 -0.00000 0.06943 0.06052 -0.03208 39 2PZ -0.01576 -0.00000 0.11651 0.07584 0.01096 40 3S 0.00451 -0.00000 0.04389 0.07214 0.03034 41 3PX 0.00000 -0.02482 -0.00000 -0.00000 0.00000 42 3PY -0.01894 -0.00000 0.04411 0.00639 -0.01289 43 3PZ -0.00897 -0.00000 0.08901 0.07480 0.01322 44 4XX -0.00112 -0.00000 -0.00191 0.00083 -0.00116 45 4YY 0.00019 -0.00000 -0.00621 -0.00844 -0.00016 46 4ZZ -0.00402 -0.00000 0.00438 0.00776 -0.00074 47 4XY 0.00000 0.00394 0.00000 0.00000 0.00000 48 4XZ 0.00000 -0.00196 0.00000 0.00000 0.00000 49 4YZ -0.00201 0.00000 -0.00333 -0.00925 -0.00023 50 4 F 1S 0.00083 -0.01055 0.00122 -0.00377 -0.00826 51 2S -0.00409 0.01767 0.00398 -0.00124 0.00956 52 2PX -0.00398 0.06723 0.03487 0.02999 0.02597 53 2PY -0.01767 0.05886 0.06723 -0.00777 -0.06998 54 2PZ -0.00124 0.00777 -0.02999 -0.01725 0.04048 55 3S 0.00956 0.06998 -0.02597 0.04048 0.04057 56 3PX 0.00037 0.06683 0.01610 0.03391 0.02717 57 3PY -0.01036 0.01868 0.04419 -0.01756 -0.04345 58 3PZ -0.00082 0.00845 -0.02621 -0.01743 0.02861 59 4XX -0.00263 0.00533 0.00554 -0.00261 -0.00256 60 4YY -0.00032 -0.00871 -0.00016 -0.00419 -0.00168 61 4ZZ -0.00157 -0.00123 0.00450 -0.00482 -0.00326 62 4XY -0.00094 -0.00684 -0.00232 -0.00256 -0.00248 63 4XZ -0.00028 0.00068 0.00056 -0.00188 0.00023 64 4YZ 0.00006 -0.00006 -0.00006 0.00293 -0.00070 65 5 F 1S 0.00077 -0.00000 0.01197 -0.00869 -0.00138 66 2S 0.00047 0.00000 -0.03142 -0.01307 -0.00278 67 2PX -0.00000 -0.00126 0.00000 -0.00000 -0.00000 68 2PY 0.03142 0.00000 -0.16661 0.05303 0.04601 69 2PZ -0.01307 0.00000 -0.05303 0.01104 0.11682 70 3S -0.00278 0.00000 -0.04601 0.11682 -0.01302 71 3PX -0.00000 -0.01699 0.00000 -0.00000 -0.00000 72 3PY 0.02135 0.00000 -0.13112 0.06816 0.02997 73 3PZ -0.01093 0.00000 -0.04097 -0.00252 0.08124 74 4XX 0.00003 0.00000 -0.00143 -0.01421 0.00134 75 4YY 0.00127 0.00000 -0.00619 -0.01062 0.00140 76 4ZZ -0.00032 -0.00000 0.00027 -0.01606 0.00021 77 4XY -0.00000 -0.00453 0.00000 0.00000 -0.00000 78 4XZ 0.00000 -0.00016 0.00000 0.00000 -0.00000 79 4YZ -0.00113 0.00000 -0.00011 -0.00421 0.00298 80 6 F 1S 0.00083 0.01055 0.00122 -0.00377 -0.00826 81 2S -0.00409 -0.01767 0.00398 -0.00124 0.00956 82 2PX 0.00398 0.06723 -0.03487 -0.02999 -0.02597 83 2PY -0.01767 -0.05886 0.06723 -0.00777 -0.06998 84 2PZ -0.00124 -0.00777 -0.02999 -0.01725 0.04048 85 3S 0.00956 -0.06998 -0.02597 0.04048 0.04057 86 3PX -0.00037 0.06683 -0.01610 -0.03391 -0.02717 87 3PY -0.01036 -0.01868 0.04419 -0.01756 -0.04345 88 3PZ -0.00082 -0.00845 -0.02621 -0.01743 0.02861 89 4XX -0.00263 -0.00533 0.00554 -0.00261 -0.00256 90 4YY -0.00032 0.00871 -0.00016 -0.00419 -0.00168 91 4ZZ -0.00157 0.00123 0.00450 -0.00482 -0.00326 92 4XY 0.00094 -0.00684 0.00232 0.00256 0.00248 93 4XZ 0.00028 0.00068 -0.00056 0.00188 -0.00023 94 4YZ 0.00006 0.00006 -0.00006 0.00293 -0.00070 26 27 28 29 30 26 3PX 0.42878 27 3PY -0.00000 0.32051 28 3PZ -0.00000 0.00148 0.43415 29 4XX 0.00000 0.00641 0.00267 0.00073 30 4YY 0.00000 -0.02786 0.00139 0.00003 0.00424 31 4ZZ -0.00000 0.00711 0.00592 0.00061 0.00008 32 4XY -0.02246 0.00000 -0.00000 -0.00000 -0.00000 33 4XZ 0.00174 -0.00000 0.00000 0.00000 0.00000 34 4YZ -0.00000 0.00011 -0.02231 -0.00029 -0.00038 35 3 F 1S 0.00000 -0.00400 -0.00634 0.00118 0.00204 36 2S -0.00000 0.00665 0.01342 -0.00215 -0.00455 37 2PX -0.01933 -0.00000 -0.00000 0.00000 0.00000 38 2PY -0.00000 0.05883 0.02116 -0.00431 -0.01011 39 2PZ -0.00000 0.07861 0.05007 -0.00377 -0.00792 40 3S -0.00000 0.02639 0.04477 -0.00287 -0.00636 41 3PX -0.01834 -0.00000 0.00000 0.00000 0.00000 42 3PY -0.00000 0.03588 -0.01060 -0.00387 -0.00726 43 3PZ -0.00000 0.05950 0.04929 -0.00301 -0.00646 44 4XX -0.00000 -0.00142 0.00088 0.00008 -0.00004 45 4YY -0.00000 -0.00449 -0.00566 0.00008 0.00035 46 4ZZ -0.00000 0.00250 0.00519 -0.00046 -0.00060 47 4XY 0.00306 0.00000 0.00000 0.00000 0.00000 48 4XZ -0.00113 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 -0.00229 -0.00753 -0.00051 -0.00015 50 4 F 1S -0.00606 0.00304 -0.00255 0.00046 0.00132 51 2S 0.01036 -0.00037 -0.00082 -0.00032 -0.00263 52 2PX 0.04419 0.01610 0.02621 0.00016 -0.00554 53 2PY 0.01868 0.06683 -0.00845 0.00871 -0.00533 54 2PZ 0.01756 -0.03391 -0.01743 -0.00419 -0.00261 55 3S 0.04345 -0.02717 0.02861 -0.00168 -0.00256 56 3PX 0.04376 0.00350 0.02767 -0.00026 -0.00405 57 3PY -0.00359 0.04376 -0.01448 0.00567 -0.00364 58 3PZ 0.01448 -0.02767 -0.01557 -0.00288 -0.00158 59 4XX 0.00364 0.00405 -0.00158 0.00014 -0.00037 60 4YY -0.00567 0.00026 -0.00288 0.00012 0.00014 61 4ZZ -0.00049 0.00375 -0.00347 0.00014 -0.00015 62 4XY -0.00592 -0.00096 -0.00195 0.00015 0.00014 63 4XZ 0.00094 0.00025 -0.00157 -0.00007 -0.00009 64 4YZ -0.00012 0.00012 0.00218 0.00010 0.00008 65 5 F 1S -0.00000 0.00883 -0.00555 0.00053 0.00005 66 2S 0.00000 -0.02135 -0.01093 0.00003 0.00127 67 2PX -0.01699 0.00000 -0.00000 -0.00000 -0.00000 68 2PY 0.00000 -0.13112 0.04097 0.00143 0.00619 69 2PZ 0.00000 -0.06816 -0.00252 -0.01421 -0.01062 70 3S 0.00000 -0.02997 0.08124 0.00134 0.00140 71 3PX -0.02400 0.00000 -0.00000 -0.00000 -0.00000 72 3PY 0.00000 -0.10161 0.05056 0.00125 0.00483 73 3PZ 0.00000 -0.05056 -0.00923 -0.01011 -0.00760 74 4XX 0.00000 -0.00125 -0.01011 -0.00029 0.00011 75 4YY 0.00000 -0.00483 -0.00760 0.00011 0.00022 76 4ZZ -0.00000 0.00026 -0.01150 -0.00018 0.00004 77 4XY -0.00416 0.00000 0.00000 -0.00000 -0.00000 78 4XZ -0.00025 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 -0.00089 -0.00367 -0.00052 -0.00051 80 6 F 1S 0.00606 0.00304 -0.00255 0.00046 0.00132 81 2S -0.01036 -0.00037 -0.00082 -0.00032 -0.00263 82 2PX 0.04419 -0.01610 -0.02621 -0.00016 0.00554 83 2PY -0.01868 0.06683 -0.00845 0.00871 -0.00533 84 2PZ -0.01756 -0.03391 -0.01743 -0.00419 -0.00261 85 3S -0.04345 -0.02717 0.02861 -0.00168 -0.00256 86 3PX 0.04376 -0.00350 -0.02767 0.00026 0.00405 87 3PY 0.00359 0.04376 -0.01448 0.00567 -0.00364 88 3PZ -0.01448 -0.02767 -0.01557 -0.00288 -0.00158 89 4XX -0.00364 0.00405 -0.00158 0.00014 -0.00037 90 4YY 0.00567 0.00026 -0.00288 0.00012 0.00014 91 4ZZ 0.00049 0.00375 -0.00347 0.00014 -0.00015 92 4XY -0.00592 0.00096 0.00195 -0.00015 -0.00014 93 4XZ 0.00094 -0.00025 0.00157 0.00007 0.00009 94 4YZ 0.00012 0.00012 0.00218 0.00010 0.00008 31 32 33 34 35 31 4ZZ 0.00078 32 4XY -0.00000 0.00143 33 4XZ 0.00000 -0.00008 0.00004 34 4YZ -0.00045 0.00000 -0.00000 0.00136 35 3 F 1S 0.00042 -0.00000 -0.00000 0.00017 2.08859 36 2S -0.00101 0.00000 0.00000 -0.00077 -0.21835 37 2PX -0.00000 0.00055 -0.00332 -0.00000 -0.00000 38 2PY 0.00292 0.00000 -0.00000 0.00765 -0.00000 39 2PZ -0.00214 0.00000 -0.00000 0.00243 0.02285 40 3S -0.00086 0.00000 0.00000 -0.00286 -0.24494 41 3PX -0.00000 0.00046 -0.00255 -0.00000 -0.00000 42 3PY 0.00099 0.00000 -0.00000 0.00670 -0.00000 43 3PZ -0.00159 0.00000 -0.00000 0.00084 0.00476 44 4XX -0.00001 0.00000 0.00000 -0.00005 -0.01704 45 4YY -0.00001 0.00000 -0.00000 0.00025 -0.01704 46 4ZZ -0.00035 0.00000 -0.00000 0.00017 -0.02663 47 4XY 0.00000 -0.00026 0.00001 -0.00000 0.00000 48 4XZ 0.00000 -0.00012 -0.00021 -0.00000 0.00000 49 4YZ -0.00029 0.00000 -0.00000 0.00077 0.00000 50 4 F 1S 0.00123 0.00031 -0.00007 -0.00007 0.00019 51 2S -0.00157 -0.00094 -0.00006 0.00028 0.00243 52 2PX -0.00450 0.00232 -0.00006 0.00056 0.00827 53 2PY 0.00123 0.00684 -0.00006 0.00068 -0.00000 54 2PZ -0.00482 -0.00256 -0.00293 0.00188 -0.01168 55 3S -0.00326 -0.00248 0.00070 -0.00023 -0.00730 56 3PX -0.00375 0.00096 0.00012 0.00025 0.00400 57 3PY 0.00049 0.00592 -0.00012 0.00094 -0.00000 58 3PZ -0.00347 -0.00195 -0.00218 0.00157 -0.00634 59 4XX -0.00015 0.00014 -0.00008 0.00009 0.00204 60 4YY 0.00014 0.00015 -0.00010 0.00007 0.00118 61 4ZZ 0.00020 -0.00009 -0.00008 0.00006 0.00042 62 4XY -0.00009 0.00068 -0.00003 0.00011 -0.00000 63 4XZ -0.00006 -0.00011 -0.00016 0.00002 -0.00017 64 4YZ 0.00008 0.00003 -0.00000 -0.00016 0.00000 65 5 F 1S 0.00071 -0.00000 -0.00000 0.00004 0.00019 66 2S -0.00032 -0.00000 -0.00000 0.00113 0.00243 67 2PX 0.00000 0.00453 -0.00016 0.00000 -0.00000 68 2PY -0.00027 -0.00000 0.00000 -0.00011 0.00827 69 2PZ -0.01606 0.00000 -0.00000 0.00421 -0.01168 70 3S 0.00021 -0.00000 0.00000 -0.00298 -0.00730 71 3PX 0.00000 0.00416 -0.00025 0.00000 -0.00000 72 3PY -0.00026 -0.00000 0.00000 -0.00089 0.00400 73 3PZ -0.01150 0.00000 -0.00000 0.00367 -0.00634 74 4XX -0.00018 -0.00000 -0.00000 0.00052 0.00118 75 4YY 0.00004 -0.00000 -0.00000 0.00051 0.00204 76 4ZZ -0.00017 0.00000 -0.00000 0.00050 0.00042 77 4XY 0.00000 0.00042 -0.00004 -0.00000 -0.00000 78 4XZ 0.00000 0.00004 0.00003 -0.00000 0.00000 79 4YZ -0.00050 0.00000 -0.00000 0.00035 -0.00017 80 6 F 1S 0.00123 -0.00031 0.00007 -0.00007 0.00019 81 2S -0.00157 0.00094 0.00006 0.00028 0.00243 82 2PX 0.00450 0.00232 -0.00006 -0.00056 -0.00827 83 2PY 0.00123 -0.00684 0.00006 0.00068 0.00000 84 2PZ -0.00482 0.00256 0.00293 0.00188 -0.01168 85 3S -0.00326 0.00248 -0.00070 -0.00023 -0.00730 86 3PX 0.00375 0.00096 0.00012 -0.00025 -0.00400 87 3PY 0.00049 -0.00592 0.00012 0.00094 0.00000 88 3PZ -0.00347 0.00195 0.00218 0.00157 -0.00634 89 4XX -0.00015 -0.00014 0.00008 0.00009 0.00204 90 4YY 0.00014 -0.00015 0.00010 0.00007 0.00118 91 4ZZ 0.00020 0.00009 0.00008 0.00006 0.00042 92 4XY 0.00009 0.00068 -0.00003 -0.00011 -0.00000 93 4XZ 0.00006 -0.00011 -0.00016 -0.00002 0.00017 94 4YZ 0.00008 -0.00003 0.00000 -0.00016 -0.00000 36 37 38 39 40 36 2S 0.56934 37 2PX 0.00000 0.90741 38 2PY 0.00000 -0.00000 0.90741 39 2PZ -0.05570 -0.00000 -0.00000 0.56577 40 3S 0.60627 0.00000 0.00000 -0.05208 0.66956 41 3PX 0.00000 0.61939 -0.00000 -0.00000 0.00000 42 3PY 0.00000 -0.00000 0.61939 -0.00000 0.00000 43 3PZ -0.01648 -0.00000 -0.00000 0.38994 -0.00400 44 4XX 0.00232 -0.00000 0.00000 -0.01028 0.00066 45 4YY 0.00232 0.00000 -0.00000 -0.01028 0.00066 46 4ZZ 0.02194 -0.00000 -0.00000 0.04017 0.02290 47 4XY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 48 4XZ -0.00000 0.03512 -0.00000 -0.00000 -0.00000 49 4YZ -0.00000 -0.00000 0.03512 -0.00000 -0.00000 50 4 F 1S 0.00176 -0.00983 0.00000 0.00315 -0.00651 51 2S -0.00814 0.02916 -0.00000 -0.01576 0.00451 52 2PX -0.01497 0.06943 -0.00000 -0.11651 -0.04389 53 2PY 0.00000 -0.00000 -0.02312 0.00000 0.00000 54 2PZ 0.02323 -0.06052 0.00000 0.07584 0.07214 55 3S 0.01231 0.03208 -0.00000 0.01096 0.03034 56 3PX -0.00665 0.05883 -0.00000 -0.07861 -0.02639 57 3PY 0.00000 -0.00000 -0.01933 0.00000 0.00000 58 3PZ 0.01342 -0.02116 0.00000 0.05007 0.04477 59 4XX -0.00455 0.01011 -0.00000 -0.00792 -0.00636 60 4YY -0.00215 0.00431 -0.00000 -0.00377 -0.00287 61 4ZZ -0.00101 -0.00292 0.00000 -0.00214 -0.00086 62 4XY 0.00000 -0.00000 -0.00055 0.00000 0.00000 63 4XZ 0.00077 0.00765 -0.00000 -0.00243 0.00286 64 4YZ -0.00000 -0.00000 -0.00332 0.00000 -0.00000 65 5 F 1S 0.00176 0.00000 -0.00983 0.00315 -0.00651 66 2S -0.00814 -0.00000 0.02916 -0.01576 0.00451 67 2PX 0.00000 -0.02312 -0.00000 0.00000 0.00000 68 2PY -0.01497 -0.00000 0.06943 -0.11651 -0.04389 69 2PZ 0.02323 0.00000 -0.06052 0.07584 0.07214 70 3S 0.01231 -0.00000 0.03208 0.01096 0.03034 71 3PX 0.00000 -0.01933 -0.00000 0.00000 0.00000 72 3PY -0.00665 -0.00000 0.05883 -0.07861 -0.02639 73 3PZ 0.01342 0.00000 -0.02116 0.05007 0.04477 74 4XX -0.00215 -0.00000 0.00431 -0.00377 -0.00287 75 4YY -0.00455 -0.00000 0.01011 -0.00792 -0.00636 76 4ZZ -0.00101 0.00000 -0.00292 -0.00214 -0.00086 77 4XY 0.00000 -0.00055 -0.00000 0.00000 0.00000 78 4XZ -0.00000 -0.00332 -0.00000 0.00000 -0.00000 79 4YZ 0.00077 -0.00000 0.00765 -0.00243 0.00286 80 6 F 1S 0.00176 0.00983 -0.00000 0.00315 -0.00651 81 2S -0.00814 -0.02916 0.00000 -0.01576 0.00451 82 2PX 0.01497 0.06943 -0.00000 0.11651 0.04389 83 2PY -0.00000 -0.00000 -0.02312 -0.00000 -0.00000 84 2PZ 0.02323 0.06052 -0.00000 0.07584 0.07214 85 3S 0.01231 -0.03208 0.00000 0.01096 0.03034 86 3PX 0.00665 0.05883 -0.00000 0.07861 0.02639 87 3PY -0.00000 -0.00000 -0.01933 -0.00000 -0.00000 88 3PZ 0.01342 0.02116 -0.00000 0.05007 0.04477 89 4XX -0.00455 -0.01011 0.00000 -0.00792 -0.00636 90 4YY -0.00215 -0.00431 0.00000 -0.00377 -0.00287 91 4ZZ -0.00101 0.00292 -0.00000 -0.00214 -0.00086 92 4XY 0.00000 0.00000 0.00055 0.00000 0.00000 93 4XZ -0.00077 0.00765 -0.00000 0.00243 -0.00286 94 4YZ 0.00000 -0.00000 -0.00332 -0.00000 0.00000 41 42 43 44 45 41 3PX 0.42586 42 3PY -0.00000 0.42586 43 3PZ -0.00000 -0.00000 0.27304 44 4XX -0.00000 0.00000 -0.00756 0.00060 45 4YY 0.00000 -0.00000 -0.00756 0.00037 0.00060 46 4ZZ -0.00000 -0.00000 0.02838 -0.00045 -0.00045 47 4XY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 48 4XZ 0.02495 -0.00000 -0.00000 -0.00000 -0.00000 49 4YZ -0.00000 0.02495 -0.00000 0.00000 -0.00000 50 4 F 1S -0.00524 0.00000 0.00057 0.00013 0.00092 51 2S 0.01894 -0.00000 -0.00897 0.00019 -0.00112 52 2PX 0.04411 -0.00000 -0.08901 0.00621 0.00191 53 2PY -0.00000 -0.02482 0.00000 -0.00000 0.00000 54 2PZ -0.00639 0.00000 0.07480 -0.00844 0.00083 55 3S 0.01289 -0.00000 0.01322 -0.00016 -0.00116 56 3PX 0.03588 -0.00000 -0.05950 0.00449 0.00142 57 3PY -0.00000 -0.01834 0.00000 -0.00000 0.00000 58 3PZ 0.01060 -0.00000 0.04929 -0.00566 0.00088 59 4XX 0.00726 -0.00000 -0.00646 0.00035 -0.00004 60 4YY 0.00387 -0.00000 -0.00301 0.00008 0.00008 61 4ZZ -0.00099 0.00000 -0.00159 -0.00001 -0.00001 62 4XY -0.00000 -0.00046 0.00000 -0.00000 0.00000 63 4XZ 0.00670 -0.00000 -0.00084 -0.00025 0.00005 64 4YZ -0.00000 -0.00255 0.00000 0.00000 -0.00000 65 5 F 1S 0.00000 -0.00524 0.00057 0.00092 0.00013 66 2S -0.00000 0.01894 -0.00897 -0.00112 0.00019 67 2PX -0.02482 -0.00000 0.00000 0.00000 0.00000 68 2PY -0.00000 0.04411 -0.08901 0.00191 0.00621 69 2PZ 0.00000 -0.00639 0.07480 0.00083 -0.00844 70 3S -0.00000 0.01289 0.01322 -0.00116 -0.00016 71 3PX -0.01834 -0.00000 0.00000 0.00000 0.00000 72 3PY -0.00000 0.03588 -0.05950 0.00142 0.00449 73 3PZ -0.00000 0.01060 0.04929 0.00088 -0.00566 74 4XX -0.00000 0.00387 -0.00301 0.00008 0.00008 75 4YY -0.00000 0.00726 -0.00646 -0.00004 0.00035 76 4ZZ 0.00000 -0.00099 -0.00159 -0.00001 -0.00001 77 4XY -0.00046 -0.00000 0.00000 0.00000 0.00000 78 4XZ -0.00255 -0.00000 0.00000 -0.00000 0.00000 79 4YZ -0.00000 0.00670 -0.00084 0.00005 -0.00025 80 6 F 1S 0.00524 -0.00000 0.00057 0.00013 0.00092 81 2S -0.01894 0.00000 -0.00897 0.00019 -0.00112 82 2PX 0.04411 -0.00000 0.08901 -0.00621 -0.00191 83 2PY -0.00000 -0.02482 -0.00000 0.00000 -0.00000 84 2PZ 0.00639 -0.00000 0.07480 -0.00844 0.00083 85 3S -0.01289 0.00000 0.01322 -0.00016 -0.00116 86 3PX 0.03588 -0.00000 0.05950 -0.00449 -0.00142 87 3PY -0.00000 -0.01834 -0.00000 0.00000 -0.00000 88 3PZ -0.01060 0.00000 0.04929 -0.00566 0.00088 89 4XX -0.00726 0.00000 -0.00646 0.00035 -0.00004 90 4YY -0.00387 0.00000 -0.00301 0.00008 0.00008 91 4ZZ 0.00099 -0.00000 -0.00159 -0.00001 -0.00001 92 4XY 0.00000 0.00046 0.00000 -0.00000 0.00000 93 4XZ 0.00670 -0.00000 0.00084 0.00025 -0.00005 94 4YZ -0.00000 -0.00255 -0.00000 -0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00443 47 4XY 0.00000 0.00008 48 4XZ -0.00000 -0.00000 0.00181 49 4YZ -0.00000 -0.00000 -0.00000 0.00181 50 4 F 1S 0.00156 -0.00000 -0.00031 0.00000 2.08795 51 2S -0.00402 0.00000 0.00201 -0.00000 -0.21533 52 2PX -0.00438 -0.00000 -0.00333 0.00000 0.02026 53 2PY 0.00000 -0.00394 0.00000 -0.00196 -0.00000 54 2PZ 0.00776 0.00000 0.00925 -0.00000 0.00260 55 3S -0.00074 0.00000 0.00023 -0.00000 -0.24303 56 3PX -0.00250 -0.00000 -0.00229 0.00000 0.00519 57 3PY 0.00000 -0.00306 0.00000 -0.00113 -0.00000 58 3PZ 0.00519 0.00000 0.00753 -0.00000 0.00103 59 4XX -0.00060 -0.00000 0.00015 -0.00000 -0.02510 60 4YY -0.00046 0.00000 0.00051 -0.00000 -0.01713 61 4ZZ -0.00035 0.00000 0.00029 -0.00000 -0.01727 62 4XY 0.00000 -0.00026 -0.00000 0.00012 0.00000 63 4XZ -0.00017 0.00000 0.00077 -0.00000 -0.00015 64 4YZ 0.00000 -0.00001 -0.00000 -0.00021 0.00000 65 5 F 1S 0.00156 -0.00000 0.00000 -0.00031 0.00072 66 2S -0.00402 0.00000 -0.00000 0.00201 0.00083 67 2PX 0.00000 -0.00394 -0.00196 0.00000 -0.01055 68 2PY -0.00438 -0.00000 0.00000 -0.00333 -0.00122 69 2PZ 0.00776 0.00000 -0.00000 0.00925 -0.00377 70 3S -0.00074 0.00000 -0.00000 0.00023 -0.00826 71 3PX 0.00000 -0.00306 -0.00113 0.00000 -0.00606 72 3PY -0.00250 -0.00000 0.00000 -0.00229 -0.00304 73 3PZ 0.00519 0.00000 -0.00000 0.00753 -0.00255 74 4XX -0.00046 0.00000 -0.00000 0.00051 0.00046 75 4YY -0.00060 0.00000 -0.00000 0.00015 0.00132 76 4ZZ -0.00035 0.00000 -0.00000 0.00029 0.00123 77 4XY 0.00000 -0.00026 0.00012 -0.00000 -0.00031 78 4XZ 0.00000 -0.00001 -0.00021 -0.00000 -0.00007 79 4YZ -0.00017 0.00000 -0.00000 0.00077 0.00007 80 6 F 1S 0.00156 -0.00000 0.00031 -0.00000 0.00031 81 2S -0.00402 0.00000 -0.00201 0.00000 0.00077 82 2PX 0.00438 0.00000 -0.00333 0.00000 0.01197 83 2PY -0.00000 0.00394 0.00000 -0.00196 -0.00000 84 2PZ 0.00776 0.00000 -0.00925 0.00000 -0.00869 85 3S -0.00074 0.00000 -0.00023 0.00000 -0.00138 86 3PX 0.00250 0.00000 -0.00229 0.00000 0.00883 87 3PY -0.00000 0.00306 0.00000 -0.00113 -0.00000 88 3PZ 0.00519 0.00000 -0.00753 0.00000 -0.00555 89 4XX -0.00060 -0.00000 -0.00015 0.00000 0.00005 90 4YY -0.00046 0.00000 -0.00051 0.00000 0.00053 91 4ZZ -0.00035 0.00000 -0.00029 0.00000 0.00071 92 4XY 0.00000 -0.00026 0.00000 -0.00012 -0.00000 93 4XZ 0.00017 -0.00000 0.00077 -0.00000 0.00004 94 4YZ -0.00000 0.00001 -0.00000 -0.00021 -0.00000 51 52 53 54 55 51 2S 0.55899 52 2PX -0.04734 0.62532 53 2PY 0.00000 -0.00000 0.87705 54 2PZ 0.00349 -0.00148 -0.00000 0.87409 55 3S 0.59531 -0.04948 0.00000 -0.03315 0.67616 56 3PX -0.01623 0.44464 -0.00000 -0.00801 -0.00466 57 3PY 0.00000 -0.00000 0.61185 -0.00000 0.00000 58 3PZ 0.00483 0.00432 -0.00000 0.61526 -0.02151 59 4XX 0.01928 0.03987 -0.00000 0.00115 0.01647 60 4YY 0.00272 -0.00779 -0.00000 0.00341 -0.00088 61 4ZZ 0.00309 -0.00871 0.00000 0.00834 -0.00066 62 4XY -0.00000 -0.00000 0.03125 -0.00000 -0.00000 63 4XZ 0.00105 0.00097 -0.00000 0.03138 -0.00184 64 4YZ -0.00000 -0.00000 0.00258 -0.00000 0.00000 65 5 F 1S 0.00083 -0.00122 -0.01055 -0.00377 -0.00826 66 2S -0.00409 -0.00398 0.01767 -0.00124 0.00956 67 2PX 0.01767 0.06723 -0.05886 0.00777 0.06998 68 2PY -0.00398 -0.03487 0.06723 0.02999 0.02597 69 2PZ -0.00124 0.02999 0.00777 -0.01725 0.04048 70 3S 0.00956 0.02597 0.06998 0.04048 0.04057 71 3PX 0.01036 0.04419 -0.01868 0.01756 0.04345 72 3PY 0.00037 -0.01610 0.06683 0.03391 0.02717 73 3PZ -0.00082 0.02621 0.00845 -0.01743 0.02861 74 4XX -0.00032 0.00016 -0.00871 -0.00419 -0.00168 75 4YY -0.00263 -0.00554 0.00533 -0.00261 -0.00256 76 4ZZ -0.00157 -0.00450 -0.00123 -0.00482 -0.00326 77 4XY 0.00094 -0.00232 0.00684 0.00256 0.00248 78 4XZ -0.00006 -0.00006 0.00006 -0.00293 0.00070 79 4YZ -0.00028 -0.00056 0.00068 -0.00188 0.00023 80 6 F 1S 0.00077 -0.01197 0.00000 -0.00869 -0.00138 81 2S 0.00047 0.03142 -0.00000 -0.01307 -0.00278 82 2PX -0.03142 -0.16661 0.00000 -0.05303 -0.04601 83 2PY 0.00000 0.00000 -0.00126 0.00000 0.00000 84 2PZ -0.01307 0.05303 -0.00000 0.01104 0.11682 85 3S -0.00278 0.04601 -0.00000 0.11682 -0.01302 86 3PX -0.02135 -0.13112 0.00000 -0.06816 -0.02997 87 3PY 0.00000 0.00000 -0.01699 0.00000 0.00000 88 3PZ -0.01093 0.04097 -0.00000 -0.00252 0.08124 89 4XX 0.00127 0.00619 -0.00000 -0.01062 0.00140 90 4YY 0.00003 0.00143 -0.00000 -0.01421 0.00134 91 4ZZ -0.00032 -0.00027 0.00000 -0.01606 0.00021 92 4XY -0.00000 -0.00000 0.00453 0.00000 -0.00000 93 4XZ 0.00113 -0.00011 0.00000 0.00421 -0.00298 94 4YZ -0.00000 0.00000 -0.00016 -0.00000 0.00000 56 57 58 59 60 56 3PX 0.32051 57 3PY -0.00000 0.42878 58 3PZ -0.00148 -0.00000 0.43415 59 4XX 0.02786 -0.00000 0.00139 0.00424 60 4YY -0.00641 -0.00000 0.00267 0.00003 0.00073 61 4ZZ -0.00711 0.00000 0.00592 0.00008 0.00061 62 4XY -0.00000 0.02246 -0.00000 -0.00000 -0.00000 63 4XZ 0.00011 -0.00000 0.02231 0.00038 0.00029 64 4YZ -0.00000 0.00174 -0.00000 -0.00000 -0.00000 65 5 F 1S -0.00304 -0.00606 -0.00255 0.00132 0.00046 66 2S 0.00037 0.01036 -0.00082 -0.00263 -0.00032 67 2PX 0.06683 -0.01868 0.00845 0.00533 -0.00871 68 2PY -0.01610 0.04419 0.02621 -0.00554 0.00016 69 2PZ 0.03391 0.01756 -0.01743 -0.00261 -0.00419 70 3S 0.02717 0.04345 0.02861 -0.00256 -0.00168 71 3PX 0.04376 0.00359 0.01448 0.00364 -0.00567 72 3PY -0.00350 0.04376 0.02767 -0.00405 -0.00026 73 3PZ 0.02767 0.01448 -0.01557 -0.00158 -0.00288 74 4XX -0.00026 -0.00567 -0.00288 0.00014 0.00012 75 4YY -0.00405 0.00364 -0.00158 -0.00037 0.00014 76 4ZZ -0.00375 -0.00049 -0.00347 -0.00015 0.00014 77 4XY -0.00096 0.00592 0.00195 -0.00014 -0.00015 78 4XZ 0.00012 0.00012 -0.00218 -0.00008 -0.00010 79 4YZ -0.00025 0.00094 -0.00157 -0.00009 -0.00007 80 6 F 1S -0.00883 0.00000 -0.00555 0.00005 0.00053 81 2S 0.02135 -0.00000 -0.01093 0.00127 0.00003 82 2PX -0.13112 0.00000 -0.04097 -0.00619 -0.00143 83 2PY 0.00000 -0.01699 0.00000 0.00000 0.00000 84 2PZ 0.06816 -0.00000 -0.00252 -0.01062 -0.01421 85 3S 0.02997 -0.00000 0.08124 0.00140 0.00134 86 3PX -0.10161 0.00000 -0.05056 -0.00483 -0.00125 87 3PY 0.00000 -0.02400 0.00000 0.00000 0.00000 88 3PZ 0.05056 -0.00000 -0.00923 -0.00760 -0.01011 89 4XX 0.00483 -0.00000 -0.00760 0.00022 0.00011 90 4YY 0.00125 -0.00000 -0.01011 0.00011 -0.00029 91 4ZZ -0.00026 0.00000 -0.01150 0.00004 -0.00018 92 4XY -0.00000 0.00416 0.00000 -0.00000 -0.00000 93 4XZ -0.00089 0.00000 0.00367 0.00051 0.00052 94 4YZ 0.00000 -0.00025 -0.00000 -0.00000 -0.00000 61 62 63 64 65 61 4ZZ 0.00078 62 4XY -0.00000 0.00143 63 4XZ 0.00045 -0.00000 0.00136 64 4YZ -0.00000 0.00008 -0.00000 0.00004 65 5 F 1S 0.00123 -0.00031 0.00007 -0.00007 2.08795 66 2S -0.00157 0.00094 -0.00028 -0.00006 -0.21533 67 2PX -0.00123 0.00684 0.00068 0.00006 -0.00000 68 2PY -0.00450 -0.00232 -0.00056 -0.00006 0.02026 69 2PZ -0.00482 0.00256 -0.00188 -0.00293 0.00260 70 3S -0.00326 0.00248 0.00023 0.00070 -0.24303 71 3PX -0.00049 0.00592 0.00094 0.00012 -0.00000 72 3PY -0.00375 -0.00096 -0.00025 0.00012 0.00519 73 3PZ -0.00347 0.00195 -0.00157 -0.00218 0.00103 74 4XX 0.00014 -0.00015 -0.00007 -0.00010 -0.01713 75 4YY -0.00015 -0.00014 -0.00009 -0.00008 -0.02510 76 4ZZ 0.00020 0.00009 -0.00006 -0.00008 -0.01727 77 4XY 0.00009 0.00068 0.00011 0.00003 0.00000 78 4XZ -0.00008 0.00003 -0.00016 0.00000 0.00000 79 4YZ -0.00006 0.00011 -0.00002 -0.00016 -0.00015 80 6 F 1S 0.00071 -0.00000 -0.00004 0.00000 0.00072 81 2S -0.00032 -0.00000 -0.00113 0.00000 0.00083 82 2PX 0.00027 0.00000 -0.00011 0.00000 0.00122 83 2PY 0.00000 -0.00453 0.00000 -0.00016 -0.01055 84 2PZ -0.01606 0.00000 -0.00421 0.00000 -0.00377 85 3S 0.00021 -0.00000 0.00298 -0.00000 -0.00826 86 3PX 0.00026 0.00000 -0.00089 0.00000 0.00304 87 3PY 0.00000 -0.00416 0.00000 -0.00025 -0.00606 88 3PZ -0.01150 0.00000 -0.00367 0.00000 -0.00255 89 4XX 0.00004 -0.00000 -0.00051 0.00000 0.00132 90 4YY -0.00018 -0.00000 -0.00052 0.00000 0.00046 91 4ZZ -0.00017 0.00000 -0.00050 0.00000 0.00123 92 4XY 0.00000 0.00042 0.00000 0.00004 0.00031 93 4XZ 0.00050 -0.00000 0.00035 -0.00000 -0.00007 94 4YZ -0.00000 -0.00004 -0.00000 0.00003 -0.00007 66 67 68 69 70 66 2S 0.55899 67 2PX 0.00000 0.87705 68 2PY -0.04734 -0.00000 0.62532 69 2PZ 0.00349 -0.00000 -0.00148 0.87409 70 3S 0.59531 0.00000 -0.04948 -0.03315 0.67616 71 3PX 0.00000 0.61185 -0.00000 -0.00000 0.00000 72 3PY -0.01623 -0.00000 0.44464 -0.00801 -0.00466 73 3PZ 0.00483 -0.00000 0.00432 0.61526 -0.02151 74 4XX 0.00272 -0.00000 -0.00779 0.00341 -0.00088 75 4YY 0.01928 -0.00000 0.03987 0.00115 0.01647 76 4ZZ 0.00309 0.00000 -0.00871 0.00834 -0.00066 77 4XY -0.00000 0.03125 -0.00000 -0.00000 -0.00000 78 4XZ -0.00000 0.00258 -0.00000 -0.00000 0.00000 79 4YZ 0.00105 -0.00000 0.00097 0.03138 -0.00184 80 6 F 1S 0.00083 0.01055 -0.00122 -0.00377 -0.00826 81 2S -0.00409 -0.01767 -0.00398 -0.00124 0.00956 82 2PX 0.00398 0.06723 0.03487 -0.02999 -0.02597 83 2PY 0.01767 0.05886 0.06723 0.00777 0.06998 84 2PZ -0.00124 -0.00777 0.02999 -0.01725 0.04048 85 3S 0.00956 -0.06998 0.02597 0.04048 0.04057 86 3PX -0.00037 0.06683 0.01610 -0.03391 -0.02717 87 3PY 0.01036 0.01868 0.04419 0.01756 0.04345 88 3PZ -0.00082 -0.00845 0.02621 -0.01743 0.02861 89 4XX -0.00263 -0.00533 -0.00554 -0.00261 -0.00256 90 4YY -0.00032 0.00871 0.00016 -0.00419 -0.00168 91 4ZZ -0.00157 0.00123 -0.00450 -0.00482 -0.00326 92 4XY -0.00094 0.00684 0.00232 -0.00256 -0.00248 93 4XZ 0.00028 0.00068 0.00056 0.00188 -0.00023 94 4YZ -0.00006 -0.00006 -0.00006 -0.00293 0.00070 71 72 73 74 75 71 3PX 0.42878 72 3PY -0.00000 0.32051 73 3PZ -0.00000 -0.00148 0.43415 74 4XX -0.00000 -0.00641 0.00267 0.00073 75 4YY -0.00000 0.02786 0.00139 0.00003 0.00424 76 4ZZ 0.00000 -0.00711 0.00592 0.00061 0.00008 77 4XY 0.02246 -0.00000 -0.00000 -0.00000 -0.00000 78 4XZ 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 79 4YZ -0.00000 0.00011 0.02231 0.00029 0.00038 80 6 F 1S 0.00606 -0.00304 -0.00255 0.00046 0.00132 81 2S -0.01036 0.00037 -0.00082 -0.00032 -0.00263 82 2PX 0.04419 0.01610 -0.02621 -0.00016 0.00554 83 2PY 0.01868 0.06683 0.00845 -0.00871 0.00533 84 2PZ -0.01756 0.03391 -0.01743 -0.00419 -0.00261 85 3S -0.04345 0.02717 0.02861 -0.00168 -0.00256 86 3PX 0.04376 0.00350 -0.02767 0.00026 0.00405 87 3PY -0.00359 0.04376 0.01448 -0.00567 0.00364 88 3PZ -0.01448 0.02767 -0.01557 -0.00288 -0.00158 89 4XX -0.00364 -0.00405 -0.00158 0.00014 -0.00037 90 4YY 0.00567 -0.00026 -0.00288 0.00012 0.00014 91 4ZZ 0.00049 -0.00375 -0.00347 0.00014 -0.00015 92 4XY 0.00592 0.00096 -0.00195 0.00015 0.00014 93 4XZ 0.00094 0.00025 0.00157 0.00007 0.00009 94 4YZ -0.00012 0.00012 -0.00218 -0.00010 -0.00008 76 77 78 79 80 76 4ZZ 0.00078 77 4XY -0.00000 0.00143 78 4XZ -0.00000 0.00008 0.00004 79 4YZ 0.00045 -0.00000 -0.00000 0.00136 80 6 F 1S 0.00123 0.00031 0.00007 0.00007 2.08795 81 2S -0.00157 -0.00094 0.00006 -0.00028 -0.21533 82 2PX 0.00450 -0.00232 -0.00006 0.00056 -0.02026 83 2PY -0.00123 -0.00684 -0.00006 0.00068 0.00000 84 2PZ -0.00482 -0.00256 0.00293 -0.00188 0.00260 85 3S -0.00326 -0.00248 -0.00070 0.00023 -0.24303 86 3PX 0.00375 -0.00096 0.00012 0.00025 -0.00519 87 3PY -0.00049 -0.00592 -0.00012 0.00094 0.00000 88 3PZ -0.00347 -0.00195 0.00218 -0.00157 0.00103 89 4XX -0.00015 0.00014 0.00008 -0.00009 -0.02510 90 4YY 0.00014 0.00015 0.00010 -0.00007 -0.01713 91 4ZZ 0.00020 -0.00009 0.00008 -0.00006 -0.01727 92 4XY -0.00009 0.00068 0.00003 -0.00011 0.00000 93 4XZ 0.00006 0.00011 -0.00016 0.00002 0.00015 94 4YZ -0.00008 -0.00003 -0.00000 -0.00016 0.00000 81 82 83 84 85 81 2S 0.55899 82 2PX 0.04734 0.62532 83 2PY -0.00000 -0.00000 0.87705 84 2PZ 0.00349 0.00148 -0.00000 0.87409 85 3S 0.59531 0.04948 -0.00000 -0.03315 0.67616 86 3PX 0.01623 0.44464 -0.00000 0.00801 0.00466 87 3PY -0.00000 -0.00000 0.61185 -0.00000 -0.00000 88 3PZ 0.00483 -0.00432 -0.00000 0.61526 -0.02151 89 4XX 0.01928 -0.03987 0.00000 0.00115 0.01647 90 4YY 0.00272 0.00779 0.00000 0.00341 -0.00088 91 4ZZ 0.00309 0.00871 -0.00000 0.00834 -0.00066 92 4XY -0.00000 0.00000 -0.03125 -0.00000 -0.00000 93 4XZ -0.00105 0.00097 -0.00000 -0.03138 0.00184 94 4YZ 0.00000 -0.00000 0.00258 0.00000 -0.00000 86 87 88 89 90 86 3PX 0.32051 87 3PY -0.00000 0.42878 88 3PZ 0.00148 -0.00000 0.43415 89 4XX -0.02786 0.00000 0.00139 0.00424 90 4YY 0.00641 0.00000 0.00267 0.00003 0.00073 91 4ZZ 0.00711 -0.00000 0.00592 0.00008 0.00061 92 4XY 0.00000 -0.02246 -0.00000 -0.00000 -0.00000 93 4XZ 0.00011 -0.00000 -0.02231 -0.00038 -0.00029 94 4YZ -0.00000 0.00174 0.00000 0.00000 0.00000 91 92 93 94 91 4ZZ 0.00078 92 4XY -0.00000 0.00143 93 4XZ -0.00045 0.00000 0.00136 94 4YZ 0.00000 -0.00008 -0.00000 0.00004 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16364 2 2S -0.16765 2.41921 3 2PX 0.00000 0.00000 2.06492 4 2PY 0.00000 0.00000 0.00000 2.06492 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.09216 6 3S 0.00107 -0.20845 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.06644 -0.00000 -0.00000 8 3PY 0.00000 0.00000 -0.00000 -0.06644 -0.00000 9 3PZ 0.00000 0.00000 -0.00000 -0.00000 -0.09095 10 4S 0.00167 -0.05472 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00219 -0.00000 -0.00000 12 4PY 0.00000 0.00000 -0.00000 -0.00219 -0.00000 13 4PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00533 14 5XX 0.00004 -0.00020 0.00000 0.00000 0.00000 15 5YY 0.00004 -0.00020 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00513 0.00000 0.00000 0.00000 17 5XY 0.00000 -0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 21 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 22 2PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 23 2PY -0.00000 0.00000 -0.00000 -0.00008 -0.00000 24 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 25 3S -0.00003 0.00134 0.00000 0.00024 -0.00004 26 3PX -0.00000 0.00000 -0.00008 -0.00000 -0.00000 27 3PY -0.00002 0.00123 -0.00000 -0.00373 -0.00018 28 3PZ -0.00000 0.00013 -0.00000 -0.00004 0.00001 29 4XX 0.00000 -0.00000 -0.00000 0.00000 0.00000 30 4YY 0.00000 -0.00014 -0.00000 -0.00024 -0.00000 31 4ZZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 32 4XY 0.00000 -0.00000 -0.00001 -0.00000 0.00000 33 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 34 4YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 35 3 F 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 36 2S -0.00000 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 38 2PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 39 2PZ 0.00000 -0.00003 0.00000 -0.00000 -0.00013 40 3S -0.00001 0.00059 0.00000 0.00000 0.00024 41 3PX 0.00000 -0.00000 -0.00006 -0.00000 0.00000 42 3PY 0.00000 -0.00000 -0.00000 -0.00006 -0.00000 43 3PZ 0.00008 -0.00233 0.00000 -0.00000 -0.00458 44 4XX -0.00000 0.00000 -0.00000 0.00000 0.00000 45 4YY -0.00000 0.00000 0.00000 -0.00000 0.00000 46 4ZZ 0.00000 -0.00016 -0.00000 -0.00000 -0.00032 47 4XY -0.00000 0.00000 -0.00000 -0.00000 0.00000 48 4XZ -0.00000 0.00000 -0.00002 -0.00000 -0.00000 49 4YZ 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 50 4 F 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 51 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 52 2PX -0.00000 0.00000 -0.00008 -0.00000 -0.00000 53 2PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 54 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 55 3S -0.00003 0.00134 0.00024 0.00000 -0.00004 56 3PX -0.00002 0.00123 -0.00373 -0.00000 -0.00018 57 3PY -0.00000 0.00000 -0.00000 -0.00008 -0.00000 58 3PZ -0.00000 0.00013 -0.00004 -0.00000 0.00001 59 4XX 0.00000 -0.00014 -0.00024 -0.00000 -0.00000 60 4YY 0.00000 -0.00000 0.00000 -0.00000 0.00000 61 4ZZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 62 4XY 0.00000 -0.00000 -0.00000 -0.00001 0.00000 63 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 64 4YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 65 5 F 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 66 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 67 2PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 68 2PY -0.00000 0.00000 -0.00000 -0.00008 -0.00000 69 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 70 3S -0.00003 0.00134 0.00000 0.00024 -0.00004 71 3PX -0.00000 0.00000 -0.00008 0.00000 0.00000 72 3PY -0.00002 0.00123 0.00000 -0.00373 -0.00018 73 3PZ -0.00000 0.00013 0.00000 -0.00004 0.00001 74 4XX 0.00000 -0.00000 -0.00000 0.00000 0.00000 75 4YY 0.00000 -0.00014 0.00000 -0.00024 -0.00000 76 4ZZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 77 4XY 0.00000 -0.00000 -0.00001 -0.00000 0.00000 78 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 79 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00001 80 6 F 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 81 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 82 2PX -0.00000 0.00000 -0.00008 -0.00000 -0.00000 83 2PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 84 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 85 3S -0.00003 0.00134 0.00024 0.00000 -0.00004 86 3PX -0.00002 0.00123 -0.00373 -0.00000 -0.00018 87 3PY -0.00000 0.00000 -0.00000 -0.00008 -0.00000 88 3PZ -0.00000 0.00013 -0.00004 -0.00000 0.00001 89 4XX 0.00000 -0.00014 -0.00024 -0.00000 -0.00000 90 4YY 0.00000 -0.00000 0.00000 -0.00000 0.00000 91 4ZZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 92 4XY 0.00000 -0.00000 -0.00000 -0.00001 0.00000 93 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 94 4YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 6 7 8 9 10 6 3S 1.79270 7 3PX 0.00000 0.68326 8 3PY 0.00000 0.00000 0.68326 9 3PZ 0.00000 0.00000 0.00000 0.88700 10 4S 0.35264 0.00000 0.00000 0.00000 0.24315 11 4PX 0.00000 0.03109 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.03109 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.11591 0.00000 14 5XX -0.04669 0.00000 0.00000 0.00000 -0.02073 15 5YY -0.04669 0.00000 0.00000 0.00000 -0.02073 16 5ZZ 0.01383 0.00000 0.00000 0.00000 0.01126 17 5XY -0.00000 0.00000 0.00000 0.00000 -0.00000 18 5XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00012 0.00000 0.00009 -0.00001 0.00043 21 2S -0.00266 -0.00000 -0.00192 0.00005 -0.00438 22 2PX -0.00000 0.00052 0.00000 0.00000 -0.00000 23 2PY -0.00132 0.00000 0.03147 0.00126 -0.00772 24 2PZ -0.00025 0.00000 0.00028 -0.00003 -0.00060 25 3S -0.02578 -0.00000 -0.01559 0.00120 -0.02878 26 3PX -0.00000 0.00273 0.00000 0.00000 -0.00000 27 3PY -0.01730 0.00000 0.08503 0.00494 -0.03289 28 3PZ -0.00148 0.00000 0.00084 -0.00142 -0.00213 29 4XX 0.00008 0.00000 -0.00033 -0.00003 0.00068 30 4YY 0.00286 0.00000 0.00831 0.00011 0.00006 31 4ZZ 0.00025 -0.00000 -0.00036 0.00001 0.00113 32 4XY 0.00000 0.00071 0.00000 -0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00004 0.00000 0.00008 0.00067 -0.00000 35 3 F 1S 0.00008 0.00000 0.00000 0.00015 0.00035 36 2S -0.00294 -0.00000 -0.00000 -0.00228 -0.00547 37 2PX 0.00000 0.00041 0.00000 -0.00000 -0.00000 38 2PY 0.00000 0.00000 0.00041 0.00000 -0.00000 39 2PZ 0.00812 -0.00000 0.00000 0.03903 -0.00422 40 3S -0.00748 -0.00000 -0.00000 -0.02714 -0.00990 41 3PX 0.00000 0.00158 0.00000 -0.00000 -0.00000 42 3PY 0.00000 0.00000 0.00158 0.00000 -0.00000 43 3PZ 0.03199 -0.00000 0.00000 0.09230 -0.01496 44 4XX -0.00062 0.00000 0.00000 0.00010 -0.00034 45 4YY -0.00062 0.00000 0.00000 0.00010 -0.00034 46 4ZZ 0.00248 0.00000 0.00000 0.01106 -0.00232 47 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 48 4XZ -0.00000 0.00088 0.00000 -0.00000 -0.00000 49 4YZ 0.00000 0.00000 0.00088 0.00000 -0.00000 50 4 F 1S 0.00012 0.00009 0.00000 -0.00001 0.00043 51 2S -0.00266 -0.00192 -0.00000 0.00005 -0.00438 52 2PX -0.00132 0.03147 0.00000 0.00126 -0.00772 53 2PY -0.00000 0.00000 0.00052 0.00000 -0.00000 54 2PZ -0.00025 0.00028 0.00000 -0.00003 -0.00060 55 3S -0.02578 -0.01559 -0.00000 0.00120 -0.02878 56 3PX -0.01730 0.08503 -0.00000 0.00494 -0.03289 57 3PY -0.00000 -0.00000 0.00273 0.00000 -0.00000 58 3PZ -0.00148 0.00084 0.00000 -0.00142 -0.00213 59 4XX 0.00286 0.00831 -0.00000 0.00011 0.00006 60 4YY 0.00008 -0.00033 0.00000 -0.00003 0.00068 61 4ZZ 0.00025 -0.00036 -0.00000 0.00001 0.00113 62 4XY 0.00000 0.00000 0.00071 0.00000 0.00000 63 4XZ 0.00004 0.00008 0.00000 0.00067 -0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00012 0.00000 0.00009 -0.00001 0.00043 66 2S -0.00266 -0.00000 -0.00192 0.00005 -0.00438 67 2PX -0.00000 0.00052 -0.00000 -0.00000 -0.00000 68 2PY -0.00132 -0.00000 0.03147 0.00126 -0.00772 69 2PZ -0.00025 -0.00000 0.00028 -0.00003 -0.00060 70 3S -0.02578 -0.00000 -0.01559 0.00120 -0.02878 71 3PX -0.00000 0.00273 -0.00000 -0.00000 -0.00000 72 3PY -0.01730 -0.00000 0.08503 0.00494 -0.03289 73 3PZ -0.00148 -0.00000 0.00084 -0.00142 -0.00213 74 4XX 0.00008 0.00000 -0.00033 -0.00003 0.00068 75 4YY 0.00286 -0.00000 0.00831 0.00011 0.00006 76 4ZZ 0.00025 -0.00000 -0.00036 0.00001 0.00113 77 4XY 0.00000 0.00071 0.00000 -0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00004 -0.00000 0.00008 0.00067 -0.00000 80 6 F 1S 0.00012 0.00009 0.00000 -0.00001 0.00043 81 2S -0.00266 -0.00192 -0.00000 0.00005 -0.00438 82 2PX -0.00132 0.03147 0.00000 0.00126 -0.00772 83 2PY -0.00000 0.00000 0.00052 0.00000 -0.00000 84 2PZ -0.00025 0.00028 0.00000 -0.00003 -0.00060 85 3S -0.02578 -0.01559 -0.00000 0.00120 -0.02878 86 3PX -0.01730 0.08503 0.00000 0.00494 -0.03289 87 3PY -0.00000 0.00000 0.00273 0.00000 -0.00000 88 3PZ -0.00148 0.00084 0.00000 -0.00142 -0.00213 89 4XX 0.00286 0.00831 0.00000 0.00011 0.00006 90 4YY 0.00008 -0.00033 0.00000 -0.00003 0.00068 91 4ZZ 0.00025 -0.00036 -0.00000 0.00001 0.00113 92 4XY 0.00000 0.00000 0.00071 0.00000 0.00000 93 4XZ 0.00004 0.00008 0.00000 0.00067 -0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 11 12 13 14 15 11 4PX 0.05627 12 4PY 0.00000 0.05627 13 4PZ 0.00000 0.00000 0.09880 14 5XX 0.00000 0.00000 0.00000 0.04611 15 5YY 0.00000 0.00000 0.00000 -0.00637 0.04611 16 5ZZ 0.00000 0.00000 0.00000 -0.00583 -0.00583 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 20 2 F 1S 0.00000 0.00051 -0.00000 0.00000 -0.00003 21 2S -0.00000 -0.00607 0.00006 -0.00002 0.00147 22 2PX 0.00655 -0.00000 0.00000 0.00000 -0.00000 23 2PY -0.00000 -0.00080 0.00091 -0.00020 0.01034 24 2PZ 0.00000 0.00105 0.00420 0.00000 0.00014 25 3S -0.00000 -0.02922 0.00021 0.00018 0.00560 26 3PX 0.02054 0.00000 0.00000 -0.00000 -0.00000 27 3PY 0.00000 -0.00500 0.00254 -0.00364 0.03274 28 3PZ 0.00000 0.00274 0.01246 0.00002 0.00054 29 4XX -0.00000 0.00127 0.00003 0.00001 -0.00004 30 4YY -0.00000 0.00003 0.00016 -0.00022 0.00248 31 4ZZ 0.00000 0.00095 -0.00002 -0.00001 -0.00005 32 4XY 0.00037 0.00000 0.00000 0.00000 -0.00000 33 4XZ 0.00001 -0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00004 0.00039 -0.00000 0.00003 35 3 F 1S 0.00000 0.00000 0.00106 0.00000 0.00000 36 2S -0.00000 -0.00000 -0.01182 -0.00003 -0.00003 37 2PX 0.00360 0.00000 0.00000 0.00000 -0.00000 38 2PY 0.00000 0.00360 -0.00000 -0.00000 0.00000 39 2PZ 0.00000 -0.00000 -0.00410 -0.00034 -0.00034 40 3S -0.00000 -0.00000 -0.04670 -0.00091 -0.00091 41 3PX 0.00878 0.00000 0.00000 -0.00000 -0.00000 42 3PY 0.00000 0.00878 -0.00000 -0.00000 -0.00000 43 3PZ 0.00000 -0.00000 -0.01324 -0.00602 -0.00602 44 4XX 0.00000 0.00000 0.00154 0.00005 0.00001 45 4YY 0.00000 0.00000 0.00154 0.00001 0.00005 46 4ZZ 0.00000 -0.00000 -0.00124 -0.00021 -0.00021 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00001 -0.00000 -0.00000 0.00000 50 4 F 1S 0.00051 0.00000 -0.00000 -0.00003 0.00000 51 2S -0.00607 -0.00000 0.00006 0.00147 -0.00002 52 2PX -0.00080 0.00000 0.00091 0.01034 -0.00020 53 2PY 0.00000 0.00655 0.00000 -0.00000 0.00000 54 2PZ 0.00105 0.00000 0.00420 0.00014 0.00000 55 3S -0.02922 -0.00000 0.00021 0.00560 0.00018 56 3PX -0.00500 0.00000 0.00254 0.03274 -0.00364 57 3PY 0.00000 0.02054 0.00000 -0.00000 -0.00000 58 3PZ 0.00274 0.00000 0.01246 0.00054 0.00002 59 4XX 0.00003 0.00000 0.00016 0.00248 -0.00022 60 4YY 0.00127 -0.00000 0.00003 -0.00004 0.00001 61 4ZZ 0.00095 0.00000 -0.00002 -0.00005 -0.00001 62 4XY 0.00000 0.00037 0.00000 0.00000 -0.00000 63 4XZ 0.00004 -0.00000 0.00039 0.00003 -0.00000 64 4YZ -0.00000 0.00001 0.00000 -0.00000 0.00000 65 5 F 1S 0.00000 0.00051 -0.00000 0.00000 -0.00003 66 2S -0.00000 -0.00607 0.00006 -0.00002 0.00147 67 2PX 0.00655 0.00000 -0.00000 0.00000 0.00000 68 2PY 0.00000 -0.00080 0.00091 -0.00020 0.01034 69 2PZ -0.00000 0.00105 0.00420 0.00000 0.00014 70 3S -0.00000 -0.02922 0.00021 0.00018 0.00560 71 3PX 0.02054 0.00000 -0.00000 -0.00000 0.00000 72 3PY 0.00000 -0.00500 0.00254 -0.00364 0.03274 73 3PZ -0.00000 0.00274 0.01246 0.00002 0.00054 74 4XX -0.00000 0.00127 0.00003 0.00001 -0.00004 75 4YY 0.00000 0.00003 0.00016 -0.00022 0.00248 76 4ZZ 0.00000 0.00095 -0.00002 -0.00001 -0.00005 77 4XY 0.00037 0.00000 0.00000 -0.00000 0.00000 78 4XZ 0.00001 0.00000 0.00000 -0.00000 -0.00000 79 4YZ -0.00000 0.00004 0.00039 -0.00000 0.00003 80 6 F 1S 0.00051 0.00000 -0.00000 -0.00003 0.00000 81 2S -0.00607 -0.00000 0.00006 0.00147 -0.00002 82 2PX -0.00080 -0.00000 0.00091 0.01034 -0.00020 83 2PY -0.00000 0.00655 0.00000 0.00000 0.00000 84 2PZ 0.00105 0.00000 0.00420 0.00014 0.00000 85 3S -0.02922 -0.00000 0.00021 0.00560 0.00018 86 3PX -0.00500 -0.00000 0.00254 0.03274 -0.00364 87 3PY -0.00000 0.02054 0.00000 0.00000 -0.00000 88 3PZ 0.00274 0.00000 0.01246 0.00054 0.00002 89 4XX 0.00003 -0.00000 0.00016 0.00248 -0.00022 90 4YY 0.00127 -0.00000 0.00003 -0.00004 0.00001 91 4ZZ 0.00095 0.00000 -0.00002 -0.00005 -0.00001 92 4XY 0.00000 0.00037 0.00000 0.00000 0.00000 93 4XZ 0.00004 0.00000 0.00039 0.00003 -0.00000 94 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.03118 17 5XY -0.00000 0.01742 18 5XZ 0.00000 0.00000 0.01410 19 5YZ 0.00000 0.00000 0.00000 0.01410 20 2 F 1S 0.00000 -0.00000 -0.00000 -0.00000 2.08795 21 2S -0.00003 0.00000 -0.00000 -0.00002 -0.05261 22 2PX -0.00000 0.00098 0.00000 0.00000 0.00000 23 2PY -0.00035 -0.00000 0.00000 0.00018 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00095 0.00000 25 3S -0.00066 0.00000 0.00000 0.00014 -0.04171 26 3PX -0.00000 0.00558 0.00002 0.00000 0.00000 27 3PY -0.00665 -0.00000 0.00000 0.00046 0.00000 28 3PZ -0.00000 0.00000 0.00000 0.00535 0.00000 29 4XX -0.00000 -0.00000 0.00000 -0.00001 -0.00040 30 4YY -0.00020 -0.00000 -0.00000 -0.00001 -0.00058 31 4ZZ 0.00001 -0.00000 0.00000 0.00001 -0.00040 32 4XY -0.00000 0.00048 0.00001 -0.00000 -0.00000 33 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00000 34 4YZ 0.00000 -0.00000 0.00000 0.00038 -0.00000 35 3 F 1S -0.00005 0.00000 0.00000 -0.00000 0.00000 36 2S 0.00169 -0.00000 -0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.00122 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00122 0.00000 39 2PZ 0.01060 -0.00000 -0.00000 0.00000 0.00000 40 3S 0.00649 -0.00000 -0.00000 0.00000 -0.00000 41 3PX 0.00000 0.00000 0.00604 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00604 0.00001 43 3PZ 0.02863 -0.00000 -0.00000 0.00000 0.00000 44 4XX -0.00014 0.00000 0.00000 -0.00000 0.00000 45 4YY -0.00014 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00274 -0.00000 0.00000 0.00000 0.00000 47 4XY -0.00000 0.00003 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00064 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00064 0.00000 50 4 F 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 51 2S -0.00003 0.00000 -0.00002 -0.00000 0.00000 52 2PX -0.00035 0.00000 0.00018 0.00000 -0.00000 53 2PY -0.00000 0.00098 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00095 0.00000 -0.00000 55 3S -0.00066 0.00000 0.00014 0.00000 -0.00000 56 3PX -0.00665 0.00000 0.00046 -0.00000 -0.00000 57 3PY -0.00000 0.00558 -0.00000 0.00002 0.00000 58 3PZ -0.00000 0.00000 0.00535 0.00000 -0.00000 59 4XX -0.00020 0.00000 -0.00001 0.00000 0.00000 60 4YY -0.00000 -0.00000 -0.00001 0.00000 0.00000 61 4ZZ 0.00001 -0.00000 0.00001 0.00000 0.00000 62 4XY -0.00000 0.00048 -0.00000 0.00001 0.00000 63 4XZ 0.00000 0.00000 0.00038 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 65 5 F 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 66 2S -0.00003 0.00000 -0.00000 -0.00002 0.00000 67 2PX -0.00000 0.00098 0.00000 -0.00000 -0.00000 68 2PY -0.00035 -0.00000 -0.00000 0.00018 -0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00095 -0.00000 70 3S -0.00066 0.00000 0.00000 0.00014 -0.00000 71 3PX -0.00000 0.00558 0.00002 -0.00000 -0.00000 72 3PY -0.00665 -0.00000 0.00000 0.00046 -0.00000 73 3PZ -0.00000 0.00000 0.00000 0.00535 -0.00000 74 4XX -0.00000 -0.00000 -0.00000 -0.00001 0.00000 75 4YY -0.00020 0.00000 0.00000 -0.00001 0.00000 76 4ZZ 0.00001 -0.00000 -0.00000 0.00001 0.00000 77 4XY -0.00000 0.00048 0.00001 -0.00000 0.00000 78 4XZ -0.00000 0.00000 0.00001 -0.00000 -0.00000 79 4YZ 0.00000 0.00000 -0.00000 0.00038 0.00000 80 6 F 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 81 2S -0.00003 0.00000 -0.00002 -0.00000 0.00000 82 2PX -0.00035 0.00000 0.00018 0.00000 -0.00000 83 2PY -0.00000 0.00098 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00095 0.00000 -0.00000 85 3S -0.00066 0.00000 0.00014 0.00000 -0.00000 86 3PX -0.00665 0.00000 0.00046 0.00000 -0.00000 87 3PY -0.00000 0.00558 0.00000 0.00002 0.00000 88 3PZ -0.00000 0.00000 0.00535 0.00000 -0.00000 89 4XX -0.00020 0.00000 -0.00001 -0.00000 0.00000 90 4YY -0.00000 0.00000 -0.00001 0.00000 0.00000 91 4ZZ 0.00001 -0.00000 0.00001 0.00000 0.00000 92 4XY -0.00000 0.00048 -0.00000 0.00001 0.00000 93 4XZ 0.00000 0.00000 0.00038 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 21 22 23 24 25 21 2S 0.55899 22 2PX 0.00000 0.87705 23 2PY 0.00000 0.00000 0.62532 24 2PZ 0.00000 0.00000 -0.00000 0.87409 25 3S 0.45453 0.00000 0.00000 0.00000 0.67616 26 3PX 0.00000 0.30563 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.22210 -0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.30733 0.00000 29 4XX 0.00122 0.00000 0.00000 0.00000 -0.00062 30 4YY 0.00863 0.00000 0.00000 0.00000 0.01167 31 4ZZ 0.00138 0.00000 0.00000 0.00000 -0.00047 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 36 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00005 37 2PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 38 2PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 39 2PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00005 40 3S 0.00002 -0.00000 -0.00020 -0.00030 0.00110 41 3PX -0.00000 -0.00006 -0.00000 -0.00000 -0.00000 42 3PY -0.00024 -0.00000 -0.00052 -0.00008 -0.00089 43 3PZ -0.00010 -0.00000 -0.00114 -0.00068 0.00083 44 4XX -0.00000 0.00000 0.00000 -0.00000 -0.00001 45 4YY 0.00000 -0.00000 0.00001 0.00001 -0.00000 46 4ZZ -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 47 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 48 4XZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 49 4YZ -0.00000 0.00000 0.00001 0.00002 -0.00001 50 4 F 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 51 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00002 52 2PX -0.00000 -0.00000 -0.00000 0.00000 0.00007 53 2PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 54 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 55 3S 0.00002 -0.00019 0.00007 0.00000 0.00104 56 3PX 0.00000 -0.00045 -0.00013 0.00000 0.00133 57 3PY -0.00008 -0.00015 -0.00030 -0.00000 -0.00212 58 3PZ 0.00000 0.00000 -0.00000 -0.00002 -0.00000 59 4XX -0.00000 -0.00000 -0.00000 0.00000 -0.00004 60 4YY -0.00000 0.00000 0.00000 0.00000 -0.00002 61 4ZZ -0.00000 0.00000 -0.00000 -0.00000 -0.00001 62 4XY -0.00000 0.00001 0.00000 0.00000 -0.00004 63 4XZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 65 5 F 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 67 2PX 0.00000 -0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 -0.00000 0.00000 69 2PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 70 3S -0.00000 0.00000 0.00000 -0.00000 -0.00001 71 3PX 0.00000 -0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00001 -0.00000 0.00007 73 3PZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 74 4XX 0.00000 -0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 77 4XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 78 4XZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 79 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 80 6 F 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 81 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00002 82 2PX -0.00000 -0.00000 -0.00000 0.00000 0.00007 83 2PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 84 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 85 3S 0.00002 -0.00019 0.00007 0.00000 0.00104 86 3PX 0.00000 -0.00045 -0.00013 0.00000 0.00133 87 3PY -0.00008 -0.00015 -0.00030 -0.00000 -0.00212 88 3PZ 0.00000 0.00000 -0.00000 -0.00002 -0.00000 89 4XX -0.00000 -0.00000 -0.00000 0.00000 -0.00004 90 4YY -0.00000 0.00000 0.00000 0.00000 -0.00002 91 4ZZ -0.00000 0.00000 -0.00000 -0.00000 -0.00001 92 4XY -0.00000 0.00001 0.00000 0.00000 -0.00004 93 4XZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 26 27 28 29 30 26 3PX 0.42878 27 3PY 0.00000 0.32051 28 3PZ 0.00000 -0.00000 0.43415 29 4XX 0.00000 0.00000 0.00000 0.00073 30 4YY 0.00000 0.00000 0.00000 0.00001 0.00424 31 4ZZ 0.00000 0.00000 0.00000 0.00020 0.00003 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00000 0.00000 0.00001 0.00000 0.00000 36 2S -0.00000 -0.00009 -0.00016 -0.00000 -0.00000 37 2PX -0.00005 -0.00000 -0.00000 0.00000 -0.00000 38 2PY -0.00000 -0.00070 -0.00027 -0.00000 -0.00001 39 2PZ -0.00000 -0.00101 -0.00046 -0.00000 -0.00001 40 3S -0.00000 -0.00183 -0.00279 -0.00002 -0.00015 41 3PX -0.00066 -0.00000 0.00000 -0.00000 -0.00000 42 3PY -0.00000 -0.00347 0.00127 -0.00007 -0.00033 43 3PZ -0.00000 -0.00711 -0.00351 -0.00005 -0.00036 44 4XX -0.00000 0.00003 -0.00002 0.00000 -0.00000 45 4YY -0.00000 0.00020 0.00032 0.00000 0.00000 46 4ZZ -0.00000 -0.00014 -0.00017 -0.00000 -0.00001 47 4XY 0.00005 0.00000 0.00000 0.00000 -0.00000 48 4XZ -0.00002 0.00000 0.00000 0.00000 -0.00000 49 4YZ 0.00000 0.00012 0.00035 -0.00000 -0.00000 50 4 F 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 51 2S -0.00008 0.00000 0.00000 -0.00000 -0.00000 52 2PX -0.00030 -0.00013 -0.00000 0.00000 -0.00000 53 2PY -0.00015 -0.00045 0.00000 0.00000 -0.00000 54 2PZ -0.00000 0.00000 -0.00002 0.00000 0.00000 55 3S -0.00212 0.00133 0.00000 -0.00002 -0.00004 56 3PX -0.00298 -0.00033 0.00000 -0.00001 -0.00016 57 3PY 0.00034 -0.00298 -0.00000 0.00022 -0.00010 58 3PZ 0.00000 -0.00000 -0.00040 0.00000 0.00000 59 4XX -0.00010 -0.00016 0.00000 0.00000 -0.00000 60 4YY 0.00022 -0.00001 0.00000 0.00000 0.00000 61 4ZZ 0.00001 -0.00004 0.00000 0.00000 -0.00000 62 4XY 0.00022 0.00004 0.00000 0.00000 0.00000 63 4XZ -0.00000 -0.00000 -0.00001 0.00000 0.00000 64 4YZ 0.00000 -0.00000 0.00002 -0.00000 -0.00000 65 5 F 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX -0.00000 0.00000 0.00000 -0.00000 0.00000 68 2PY 0.00000 0.00001 -0.00000 0.00000 0.00000 69 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 70 3S 0.00000 0.00007 -0.00000 0.00000 0.00000 71 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00090 -0.00000 0.00000 0.00001 73 3PZ -0.00000 0.00000 -0.00001 -0.00000 -0.00000 74 4XX 0.00000 0.00000 0.00000 -0.00000 0.00000 75 4YY -0.00000 0.00001 0.00000 0.00000 0.00000 76 4ZZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 77 4XY -0.00000 0.00000 -0.00000 -0.00000 0.00000 78 4XZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 79 4YZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 80 6 F 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 81 2S -0.00008 0.00000 0.00000 -0.00000 -0.00000 82 2PX -0.00030 -0.00013 -0.00000 0.00000 -0.00000 83 2PY -0.00015 -0.00045 0.00000 0.00000 -0.00000 84 2PZ -0.00000 0.00000 -0.00002 0.00000 0.00000 85 3S -0.00212 0.00133 0.00000 -0.00002 -0.00004 86 3PX -0.00298 -0.00033 0.00000 -0.00001 -0.00016 87 3PY 0.00034 -0.00298 -0.00000 0.00022 -0.00010 88 3PZ 0.00000 -0.00000 -0.00040 0.00000 0.00000 89 4XX -0.00010 -0.00016 0.00000 0.00000 -0.00000 90 4YY 0.00022 -0.00001 0.00000 0.00000 0.00000 91 4ZZ 0.00001 -0.00004 0.00000 0.00000 -0.00000 92 4XY 0.00022 0.00004 0.00000 0.00000 0.00000 93 4XZ -0.00000 -0.00000 -0.00001 0.00000 0.00000 94 4YZ 0.00000 -0.00000 0.00002 -0.00000 -0.00000 31 32 33 34 35 31 4ZZ 0.00078 32 4XY 0.00000 0.00143 33 4XZ -0.00000 0.00000 0.00004 34 4YZ 0.00000 -0.00000 0.00000 0.00136 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 2.08859 36 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.05334 37 2PX 0.00000 -0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 -0.00000 0.00000 0.00001 0.00000 39 2PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 40 3S -0.00002 -0.00000 -0.00000 -0.00007 -0.04204 41 3PX 0.00000 -0.00001 0.00003 0.00000 0.00000 42 3PY 0.00005 -0.00000 0.00000 0.00036 0.00000 43 3PZ -0.00005 -0.00000 0.00000 0.00004 0.00000 44 4XX -0.00000 0.00000 0.00000 -0.00000 -0.00039 45 4YY -0.00000 -0.00000 0.00000 0.00000 -0.00039 46 4ZZ -0.00000 -0.00000 0.00000 0.00000 -0.00062 47 4XY -0.00000 0.00000 -0.00000 0.00000 -0.00000 48 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 49 4YZ -0.00000 -0.00000 0.00000 0.00002 -0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S -0.00000 -0.00000 0.00000 -0.00000 0.00000 52 2PX -0.00000 0.00000 0.00000 -0.00000 0.00000 53 2PY 0.00000 0.00001 0.00000 -0.00000 0.00000 54 2PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 55 3S -0.00001 -0.00004 -0.00000 0.00000 -0.00000 56 3PX -0.00004 0.00004 -0.00000 -0.00000 0.00000 57 3PY 0.00001 0.00022 0.00000 -0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00002 -0.00001 0.00001 59 4XX -0.00000 0.00000 0.00000 -0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 -0.00000 0.00000 61 4ZZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 62 4XY -0.00000 0.00001 0.00000 -0.00000 0.00000 63 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 64 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 66 2S -0.00000 0.00000 0.00000 -0.00000 0.00000 67 2PX -0.00000 -0.00000 0.00000 0.00000 0.00000 68 2PY -0.00000 0.00000 -0.00000 -0.00000 0.00000 69 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 70 3S 0.00000 0.00000 -0.00000 0.00000 -0.00000 71 3PX -0.00000 -0.00000 0.00000 0.00000 0.00000 72 3PY -0.00000 0.00000 -0.00000 0.00000 0.00000 73 3PZ -0.00000 0.00000 -0.00000 -0.00000 0.00001 74 4XX -0.00000 -0.00000 0.00000 -0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 77 4XY -0.00000 -0.00000 0.00000 -0.00000 0.00000 78 4XZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 79 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 80 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00000 -0.00000 0.00000 -0.00000 0.00000 82 2PX -0.00000 0.00000 0.00000 -0.00000 0.00000 83 2PY 0.00000 0.00001 0.00000 -0.00000 0.00000 84 2PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 85 3S -0.00001 -0.00004 -0.00000 0.00000 -0.00000 86 3PX -0.00004 0.00004 -0.00000 -0.00000 0.00000 87 3PY 0.00001 0.00022 0.00000 -0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00002 -0.00001 0.00001 89 4XX -0.00000 0.00000 0.00000 -0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 -0.00000 0.00000 91 4ZZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 92 4XY -0.00000 0.00001 0.00000 -0.00000 0.00000 93 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 94 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.56934 37 2PX 0.00000 0.90741 38 2PY 0.00000 0.00000 0.90741 39 2PZ 0.00000 0.00000 0.00000 0.56577 40 3S 0.46290 0.00000 0.00000 0.00000 0.66956 41 3PX 0.00000 0.30940 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.30940 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.19478 0.00000 44 4XX 0.00104 0.00000 0.00000 0.00000 0.00047 45 4YY 0.00104 0.00000 0.00000 0.00000 0.00047 46 4ZZ 0.00982 0.00000 0.00000 0.00000 0.01623 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 51 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00002 52 2PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 53 2PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 54 2PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 55 3S 0.00005 -0.00015 -0.00000 0.00005 0.00110 56 3PX -0.00009 -0.00070 -0.00000 -0.00101 -0.00183 57 3PY -0.00000 -0.00000 -0.00005 -0.00000 -0.00000 58 3PZ -0.00016 -0.00027 -0.00000 -0.00046 -0.00279 59 4XX -0.00000 -0.00001 0.00000 -0.00001 -0.00015 60 4YY -0.00000 -0.00000 0.00000 -0.00000 -0.00002 61 4ZZ -0.00000 0.00000 0.00000 -0.00000 -0.00002 62 4XY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 63 4XZ -0.00000 0.00001 0.00000 0.00000 -0.00007 64 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 66 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00002 67 2PX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 68 2PY -0.00000 0.00000 -0.00000 -0.00000 -0.00020 69 2PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 70 3S 0.00005 -0.00000 -0.00015 0.00005 0.00110 71 3PX -0.00000 -0.00005 0.00000 -0.00000 -0.00000 72 3PY -0.00009 0.00000 -0.00070 -0.00101 -0.00183 73 3PZ -0.00016 -0.00000 -0.00027 -0.00046 -0.00279 74 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00002 75 4YY -0.00000 0.00000 -0.00001 -0.00001 -0.00015 76 4ZZ -0.00000 0.00000 0.00000 -0.00000 -0.00002 77 4XY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 78 4XZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 79 4YZ -0.00000 -0.00000 0.00001 0.00000 -0.00007 80 6 F 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 81 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00002 82 2PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 83 2PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 84 2PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 85 3S 0.00005 -0.00015 -0.00000 0.00005 0.00110 86 3PX -0.00009 -0.00070 -0.00000 -0.00101 -0.00183 87 3PY -0.00000 -0.00000 -0.00005 -0.00000 -0.00000 88 3PZ -0.00016 -0.00027 -0.00000 -0.00046 -0.00279 89 4XX -0.00000 -0.00001 -0.00000 -0.00001 -0.00015 90 4YY -0.00000 -0.00000 0.00000 -0.00000 -0.00002 91 4ZZ -0.00000 0.00000 0.00000 -0.00000 -0.00002 92 4XY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 93 4XZ -0.00000 0.00001 0.00000 0.00000 -0.00007 94 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 41 42 43 44 45 41 3PX 0.42586 42 3PY 0.00000 0.42586 43 3PZ 0.00000 0.00000 0.27304 44 4XX 0.00000 0.00000 0.00000 0.00060 45 4YY 0.00000 0.00000 0.00000 0.00012 0.00060 46 4ZZ 0.00000 0.00000 0.00000 -0.00015 -0.00015 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 50 4 F 1S 0.00001 0.00000 0.00000 0.00000 0.00000 51 2S -0.00024 -0.00000 -0.00010 0.00000 -0.00000 52 2PX -0.00052 -0.00000 -0.00114 0.00001 0.00000 53 2PY -0.00000 -0.00006 -0.00000 -0.00000 0.00000 54 2PZ -0.00008 -0.00000 -0.00068 0.00001 -0.00000 55 3S -0.00089 -0.00000 0.00083 -0.00000 -0.00001 56 3PX -0.00347 0.00000 -0.00711 0.00020 0.00003 57 3PY 0.00000 -0.00066 -0.00000 -0.00000 -0.00000 58 3PZ 0.00127 0.00000 -0.00351 0.00032 -0.00002 59 4XX -0.00033 0.00000 -0.00036 0.00000 -0.00000 60 4YY -0.00007 -0.00000 -0.00005 0.00000 0.00000 61 4ZZ 0.00005 0.00000 -0.00005 -0.00000 -0.00000 62 4XY -0.00000 -0.00001 -0.00000 0.00000 -0.00000 63 4XZ 0.00036 -0.00000 0.00004 0.00000 -0.00000 64 4YZ -0.00000 0.00003 0.00000 -0.00000 0.00000 65 5 F 1S 0.00000 0.00001 0.00000 0.00000 0.00000 66 2S -0.00000 -0.00024 -0.00010 -0.00000 0.00000 67 2PX -0.00006 0.00000 -0.00000 0.00000 0.00000 68 2PY 0.00000 -0.00052 -0.00114 0.00000 0.00001 69 2PZ -0.00000 -0.00008 -0.00068 -0.00000 0.00001 70 3S -0.00000 -0.00089 0.00083 -0.00001 -0.00000 71 3PX -0.00066 0.00000 -0.00000 -0.00000 0.00000 72 3PY 0.00000 -0.00347 -0.00711 0.00003 0.00020 73 3PZ 0.00000 0.00127 -0.00351 -0.00002 0.00032 74 4XX -0.00000 -0.00007 -0.00005 0.00000 0.00000 75 4YY 0.00000 -0.00033 -0.00036 -0.00000 0.00000 76 4ZZ 0.00000 0.00005 -0.00005 -0.00000 -0.00000 77 4XY -0.00001 -0.00000 -0.00000 -0.00000 0.00000 78 4XZ 0.00003 -0.00000 0.00000 0.00000 -0.00000 79 4YZ -0.00000 0.00036 0.00004 -0.00000 0.00000 80 6 F 1S 0.00001 0.00000 0.00000 0.00000 0.00000 81 2S -0.00024 -0.00000 -0.00010 0.00000 -0.00000 82 2PX -0.00052 -0.00000 -0.00114 0.00001 0.00000 83 2PY -0.00000 -0.00006 -0.00000 0.00000 0.00000 84 2PZ -0.00008 -0.00000 -0.00068 0.00001 -0.00000 85 3S -0.00089 -0.00000 0.00083 -0.00000 -0.00001 86 3PX -0.00347 -0.00000 -0.00711 0.00020 0.00003 87 3PY -0.00000 -0.00066 -0.00000 0.00000 -0.00000 88 3PZ 0.00127 0.00000 -0.00351 0.00032 -0.00002 89 4XX -0.00033 -0.00000 -0.00036 0.00000 -0.00000 90 4YY -0.00007 -0.00000 -0.00005 0.00000 0.00000 91 4ZZ 0.00005 0.00000 -0.00005 -0.00000 -0.00000 92 4XY -0.00000 -0.00001 -0.00000 0.00000 0.00000 93 4XZ 0.00036 0.00000 0.00004 0.00000 -0.00000 94 4YZ 0.00000 0.00003 0.00000 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00443 47 4XY -0.00000 0.00008 48 4XZ 0.00000 0.00000 0.00181 49 4YZ 0.00000 0.00000 0.00000 0.00181 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 2.08795 51 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.05261 52 2PX -0.00001 0.00000 0.00001 0.00000 0.00000 53 2PY -0.00000 0.00000 0.00000 -0.00000 0.00000 54 2PZ -0.00001 0.00000 0.00002 0.00000 0.00000 55 3S -0.00002 -0.00000 -0.00001 -0.00000 -0.04171 56 3PX -0.00014 0.00000 0.00012 -0.00000 0.00000 57 3PY -0.00000 0.00005 -0.00000 -0.00002 0.00000 58 3PZ -0.00017 0.00000 0.00035 0.00000 0.00000 59 4XX -0.00001 0.00000 -0.00000 0.00000 -0.00058 60 4YY -0.00000 -0.00000 -0.00000 0.00000 -0.00040 61 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 62 4XY -0.00000 0.00000 -0.00000 0.00000 -0.00000 63 4XZ 0.00000 0.00000 0.00002 0.00000 -0.00000 64 4YZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 67 2PX -0.00000 0.00000 -0.00000 -0.00000 0.00000 68 2PY -0.00001 0.00000 -0.00000 0.00001 -0.00000 69 2PZ -0.00001 0.00000 0.00000 0.00002 -0.00000 70 3S -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 71 3PX -0.00000 0.00005 -0.00002 -0.00000 0.00000 72 3PY -0.00014 0.00000 -0.00000 0.00012 -0.00000 73 3PZ -0.00017 0.00000 0.00000 0.00035 -0.00000 74 4XX -0.00000 -0.00000 0.00000 -0.00000 0.00000 75 4YY -0.00001 0.00000 0.00000 -0.00000 0.00000 76 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 77 4XY -0.00000 0.00000 0.00000 -0.00000 0.00000 78 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 79 4YZ 0.00000 0.00000 -0.00000 0.00002 0.00000 80 6 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 82 2PX -0.00001 0.00000 0.00001 0.00000 -0.00000 83 2PY -0.00000 0.00000 0.00000 -0.00000 -0.00000 84 2PZ -0.00001 0.00000 0.00002 0.00000 -0.00000 85 3S -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 86 3PX -0.00014 0.00000 0.00012 0.00000 -0.00000 87 3PY -0.00000 0.00005 0.00000 -0.00002 -0.00000 88 3PZ -0.00017 0.00000 0.00035 0.00000 -0.00000 89 4XX -0.00001 0.00000 -0.00000 -0.00000 0.00000 90 4YY -0.00000 0.00000 -0.00000 0.00000 0.00000 91 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 92 4XY -0.00000 0.00000 -0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00002 0.00000 -0.00000 94 4YZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 51 52 53 54 55 51 2S 0.55899 52 2PX 0.00000 0.62532 53 2PY 0.00000 0.00000 0.87705 54 2PZ 0.00000 -0.00000 0.00000 0.87409 55 3S 0.45453 0.00000 0.00000 0.00000 0.67616 56 3PX 0.00000 0.22210 0.00000 -0.00000 0.00000 57 3PY 0.00000 0.00000 0.30563 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.30733 0.00000 59 4XX 0.00863 0.00000 0.00000 0.00000 0.01167 60 4YY 0.00122 0.00000 0.00000 0.00000 -0.00062 61 4ZZ 0.00138 0.00000 0.00000 0.00000 -0.00047 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 65 5 F 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 66 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00002 67 2PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 68 2PY -0.00000 -0.00000 -0.00000 0.00000 0.00007 69 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 70 3S 0.00002 0.00007 -0.00019 0.00000 0.00104 71 3PX -0.00008 -0.00030 -0.00015 -0.00000 -0.00212 72 3PY 0.00000 -0.00013 -0.00045 0.00000 0.00133 73 3PZ 0.00000 -0.00000 0.00000 -0.00002 -0.00000 74 4XX -0.00000 0.00000 0.00000 0.00000 -0.00002 75 4YY -0.00000 -0.00000 -0.00000 0.00000 -0.00004 76 4ZZ -0.00000 -0.00000 0.00000 -0.00000 -0.00001 77 4XY -0.00000 0.00000 0.00001 0.00000 -0.00004 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 79 4YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 80 6 F 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 82 2PX 0.00000 0.00000 0.00000 -0.00000 0.00000 83 2PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 84 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 85 3S -0.00000 0.00000 0.00000 0.00000 -0.00001 86 3PX 0.00000 0.00001 0.00000 0.00000 0.00007 87 3PY 0.00000 0.00000 -0.00000 0.00000 0.00000 88 3PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 -0.00000 0.00000 0.00000 91 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 92 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 93 4XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 94 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 56 57 58 59 60 56 3PX 0.32051 57 3PY 0.00000 0.42878 58 3PZ -0.00000 0.00000 0.43415 59 4XX 0.00000 0.00000 0.00000 0.00424 60 4YY 0.00000 0.00000 0.00000 0.00001 0.00073 61 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00020 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 66 2S 0.00000 -0.00008 0.00000 -0.00000 -0.00000 67 2PX -0.00045 -0.00015 0.00000 -0.00000 0.00000 68 2PY -0.00013 -0.00030 -0.00000 -0.00000 0.00000 69 2PZ 0.00000 -0.00000 -0.00002 0.00000 0.00000 70 3S 0.00133 -0.00212 0.00000 -0.00004 -0.00002 71 3PX -0.00298 0.00034 -0.00000 -0.00010 0.00022 72 3PY -0.00033 -0.00298 -0.00000 -0.00016 -0.00001 73 3PZ -0.00000 -0.00000 -0.00040 0.00000 0.00000 74 4XX -0.00001 0.00022 0.00000 0.00000 0.00000 75 4YY -0.00016 -0.00010 0.00000 -0.00000 0.00000 76 4ZZ -0.00004 0.00001 0.00000 -0.00000 0.00000 77 4XY 0.00004 0.00022 0.00000 0.00000 0.00000 78 4XZ -0.00000 0.00000 0.00002 -0.00000 0.00000 79 4YZ -0.00000 -0.00000 -0.00001 0.00000 0.00000 80 6 F 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00001 0.00000 -0.00000 0.00000 0.00000 83 2PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 84 2PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 85 3S 0.00007 0.00000 -0.00000 0.00000 0.00000 86 3PX 0.00090 0.00000 -0.00000 0.00001 0.00000 87 3PY 0.00000 -0.00002 -0.00000 0.00000 0.00000 88 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 89 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 -0.00000 91 4ZZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 92 4XY 0.00000 -0.00000 0.00000 0.00000 -0.00000 93 4XZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 94 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 61 62 63 64 65 61 4ZZ 0.00078 62 4XY 0.00000 0.00143 63 4XZ 0.00000 0.00000 0.00136 64 4YZ 0.00000 0.00000 0.00000 0.00004 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 2.08795 66 2S -0.00000 -0.00000 -0.00000 0.00000 -0.05261 67 2PX 0.00000 0.00001 -0.00000 0.00000 0.00000 68 2PY -0.00000 0.00000 -0.00000 0.00000 0.00000 69 2PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 70 3S -0.00001 -0.00004 0.00000 -0.00000 -0.04171 71 3PX 0.00001 0.00022 -0.00000 0.00000 0.00000 72 3PY -0.00004 0.00004 -0.00000 -0.00000 0.00000 73 3PZ 0.00000 0.00000 -0.00001 0.00002 0.00000 74 4XX 0.00000 0.00000 -0.00000 0.00000 -0.00040 75 4YY -0.00000 0.00000 0.00000 0.00000 -0.00058 76 4ZZ 0.00000 -0.00000 0.00000 0.00000 -0.00040 77 4XY -0.00000 0.00001 -0.00000 0.00000 -0.00000 78 4XZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 79 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 80 6 F 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 81 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 82 2PX -0.00000 0.00000 0.00000 0.00000 -0.00000 83 2PY 0.00000 -0.00000 0.00000 -0.00000 0.00000 84 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 85 3S 0.00000 0.00000 0.00000 0.00000 -0.00000 86 3PX -0.00000 0.00000 0.00000 0.00000 -0.00000 87 3PY 0.00000 -0.00000 0.00000 -0.00000 0.00000 88 3PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 89 4XX 0.00000 0.00000 0.00000 -0.00000 0.00000 90 4YY -0.00000 -0.00000 0.00000 -0.00000 0.00000 91 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 92 4XY -0.00000 -0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 94 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.55899 67 2PX 0.00000 0.87705 68 2PY 0.00000 0.00000 0.62532 69 2PZ 0.00000 0.00000 0.00000 0.87409 70 3S 0.45453 0.00000 0.00000 0.00000 0.67616 71 3PX 0.00000 0.30563 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.22210 0.00000 0.00000 73 3PZ 0.00000 0.00000 -0.00000 0.30733 0.00000 74 4XX 0.00122 0.00000 0.00000 0.00000 -0.00062 75 4YY 0.00863 0.00000 0.00000 0.00000 0.01167 76 4ZZ 0.00138 0.00000 0.00000 0.00000 -0.00047 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 79 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 80 6 F 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 81 2S -0.00000 -0.00000 -0.00000 0.00000 0.00002 82 2PX -0.00000 -0.00000 -0.00000 -0.00000 0.00007 83 2PY -0.00000 -0.00000 -0.00000 0.00000 -0.00019 84 2PZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 85 3S 0.00002 -0.00019 0.00007 0.00000 0.00104 86 3PX 0.00000 -0.00045 -0.00013 0.00000 0.00133 87 3PY -0.00008 -0.00015 -0.00030 -0.00000 -0.00212 88 3PZ 0.00000 0.00000 -0.00000 -0.00002 0.00000 89 4XX -0.00000 -0.00000 -0.00000 0.00000 -0.00004 90 4YY -0.00000 0.00000 0.00000 0.00000 -0.00002 91 4ZZ -0.00000 0.00000 -0.00000 -0.00000 -0.00001 92 4XY -0.00000 0.00001 0.00000 0.00000 -0.00004 93 4XZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 71 72 73 74 75 71 3PX 0.42878 72 3PY 0.00000 0.32051 73 3PZ 0.00000 0.00000 0.43415 74 4XX 0.00000 0.00000 0.00000 0.00073 75 4YY 0.00000 0.00000 0.00000 0.00001 0.00424 76 4ZZ 0.00000 0.00000 0.00000 0.00020 0.00003 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 80 6 F 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 81 2S -0.00008 0.00000 0.00000 -0.00000 -0.00000 82 2PX -0.00030 -0.00013 -0.00000 0.00000 -0.00000 83 2PY -0.00015 -0.00045 0.00000 0.00000 -0.00000 84 2PZ -0.00000 0.00000 -0.00002 0.00000 0.00000 85 3S -0.00212 0.00133 -0.00000 -0.00002 -0.00004 86 3PX -0.00298 -0.00033 -0.00000 -0.00001 -0.00016 87 3PY 0.00034 -0.00298 0.00000 0.00022 -0.00010 88 3PZ -0.00000 0.00000 -0.00040 0.00000 0.00000 89 4XX -0.00010 -0.00016 0.00000 0.00000 -0.00000 90 4YY 0.00022 -0.00001 0.00000 0.00000 0.00000 91 4ZZ 0.00001 -0.00004 0.00000 0.00000 -0.00000 92 4XY 0.00022 0.00004 0.00000 0.00000 0.00000 93 4XZ -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 94 4YZ 0.00000 -0.00000 0.00002 0.00000 0.00000 76 77 78 79 80 76 4ZZ 0.00078 77 4XY 0.00000 0.00143 78 4XZ 0.00000 -0.00000 0.00004 79 4YZ -0.00000 0.00000 0.00000 0.00136 80 6 F 1S 0.00000 0.00000 0.00000 0.00000 2.08795 81 2S -0.00000 -0.00000 0.00000 -0.00000 -0.05261 82 2PX -0.00000 0.00000 0.00000 -0.00000 0.00000 83 2PY 0.00000 0.00001 0.00000 -0.00000 0.00000 84 2PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 85 3S -0.00001 -0.00004 -0.00000 0.00000 -0.04171 86 3PX -0.00004 0.00004 -0.00000 -0.00000 0.00000 87 3PY 0.00001 0.00022 0.00000 -0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00002 -0.00001 0.00000 89 4XX -0.00000 0.00000 -0.00000 0.00000 -0.00058 90 4YY 0.00000 0.00000 -0.00000 0.00000 -0.00040 91 4ZZ 0.00000 -0.00000 0.00000 -0.00000 -0.00040 92 4XY -0.00000 0.00001 -0.00000 0.00000 -0.00000 93 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 94 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.55899 82 2PX 0.00000 0.62532 83 2PY 0.00000 0.00000 0.87705 84 2PZ 0.00000 -0.00000 -0.00000 0.87409 85 3S 0.45453 0.00000 0.00000 0.00000 0.67616 86 3PX 0.00000 0.22210 0.00000 -0.00000 0.00000 87 3PY 0.00000 0.00000 0.30563 -0.00000 0.00000 88 3PZ 0.00000 0.00000 -0.00000 0.30733 0.00000 89 4XX 0.00863 0.00000 0.00000 0.00000 0.01167 90 4YY 0.00122 0.00000 0.00000 0.00000 -0.00062 91 4ZZ 0.00138 0.00000 0.00000 0.00000 -0.00047 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 86 87 88 89 90 86 3PX 0.32051 87 3PY 0.00000 0.42878 88 3PZ -0.00000 -0.00000 0.43415 89 4XX 0.00000 0.00000 0.00000 0.00424 90 4YY 0.00000 0.00000 0.00000 0.00001 0.00073 91 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00020 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 91 4ZZ 0.00078 92 4XY 0.00000 0.00143 93 4XZ 0.00000 0.00000 0.00136 94 4YZ 0.00000 0.00000 0.00000 0.00004 Gross orbital populations: 1 1 1 Cl 1S 1.99874 2 2S 1.99117 3 2PX 1.98833 4 2PY 1.98833 5 2PZ 1.99018 6 3S 1.70761 7 3PX 0.87452 8 3PY 0.87452 9 3PZ 1.05233 10 4S 0.17847 11 4PX 0.08350 12 4PY 0.08350 13 4PZ 0.22014 14 5XX 0.05756 15 5YY 0.05756 16 5ZZ 0.05788 17 5XY 0.04563 18 5XZ 0.03692 19 5YZ 0.03692 20 2 F 1S 1.99336 21 2S 0.95817 22 2PX 1.18910 23 2PY 0.87853 24 2PZ 1.18606 25 3S 1.00944 26 3PX 0.75262 27 3PY 0.58170 28 3PZ 0.75221 29 4XX 0.00302 30 4YY 0.03572 31 4ZZ 0.00330 32 4XY 0.00345 33 4XZ 0.00014 34 4YZ 0.00332 35 3 F 1S 1.99344 36 2S 0.96913 37 2PX 1.21972 38 2PY 1.21972 39 2PZ 0.80343 40 3S 1.00473 41 3PX 0.74237 42 3PY 0.74237 43 3PZ 0.52504 44 4XX 0.00339 45 4YY 0.00339 46 4ZZ 0.04000 47 4XY 0.00030 48 4XZ 0.00428 49 4YZ 0.00428 50 4 F 1S 1.99336 51 2S 0.95817 52 2PX 0.87853 53 2PY 1.18910 54 2PZ 1.18606 55 3S 1.00944 56 3PX 0.58170 57 3PY 0.75262 58 3PZ 0.75221 59 4XX 0.03572 60 4YY 0.00302 61 4ZZ 0.00330 62 4XY 0.00345 63 4XZ 0.00332 64 4YZ 0.00014 65 5 F 1S 1.99336 66 2S 0.95817 67 2PX 1.18910 68 2PY 0.87853 69 2PZ 1.18606 70 3S 1.00944 71 3PX 0.75262 72 3PY 0.58170 73 3PZ 0.75221 74 4XX 0.00302 75 4YY 0.03572 76 4ZZ 0.00330 77 4XY 0.00345 78 4XZ 0.00014 79 4YZ 0.00332 80 6 F 1S 1.99336 81 2S 0.95817 82 2PX 0.87853 83 2PY 1.18910 84 2PZ 1.18606 85 3S 1.00944 86 3PX 0.58170 87 3PY 0.75262 88 3PZ 0.75221 89 4XX 0.03572 90 4YY 0.00302 91 4ZZ 0.00330 92 4XY 0.00345 93 4XZ 0.00332 94 4YZ 0.00014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 14.946514 0.067156 0.108670 0.067156 0.067156 0.067156 2 F 0.067156 9.323462 -0.023101 -0.009214 0.001063 -0.009214 3 F 0.108670 -0.023101 9.259316 -0.023101 -0.023101 -0.023101 4 F 0.067156 -0.009214 -0.023101 9.323462 -0.009214 0.001063 5 F 0.067156 0.001063 -0.023101 -0.009214 9.323462 -0.009214 6 F 0.067156 -0.009214 -0.023101 0.001063 -0.009214 9.323462 Mulliken charges: 1 1 Cl 1.676190 2 F -0.350153 3 F -0.275580 4 F -0.350153 5 F -0.350153 6 F -0.350153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.676190 2 F -0.350153 3 F -0.275580 4 F -0.350153 5 F -0.350153 6 F -0.350153 Electronic spatial extent (au): = 519.9686 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.8321 Tot= 0.8321 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8513 YY= -38.8513 ZZ= -34.2608 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5302 YY= -1.5302 ZZ= 3.0604 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1205 XYY= -0.0000 XXY= 0.0000 XXZ= -1.5813 XZZ= -0.0000 YZZ= 0.0000 YYZ= -1.5813 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -190.1778 YYYY= -190.1778 ZZZZ= -78.4194 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -61.9930 XXZZ= -44.7849 YYZZ= -44.7849 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 4.117946920867D+02 E-N=-3.103731776664D+03 KE= 9.542032589768D+02 Symmetry A1 KE= 6.444759912275D+02 Symmetry A2 KE= 1.273660246843D+01 Symmetry B1 KE= 1.484953326404D+02 Symmetry B2 KE= 1.484953326404D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.962367 136.913406 2 (A1)--O -24.791409 37.083985 3 (A1)--O -24.741265 37.087458 4 (B2)--O -24.741265 37.084372 5 (E)--O -24.741262 37.081524 6 (E)--O -24.741262 37.081524 7 (A1)--O -9.828046 21.595206 8 (E)--O -7.591064 20.556783 9 (E)--O -7.591064 20.556783 10 (A1)--O -7.583869 20.567533 11 (A1)--O -1.354850 3.197053 12 (A1)--O -1.228257 3.907700 13 (E)--O -1.224216 3.713538 14 (E)--O -1.224216 3.713538 15 (B2)--O -1.187756 4.019253 16 (A1)--O -0.930791 4.303317 17 (E)--O -0.657915 3.093534 18 (E)--O -0.657915 3.093534 19 (A1)--O -0.652580 2.964986 20 (E)--O -0.506165 3.007790 21 (E)--O -0.506165 3.007790 22 (B1)--O -0.494968 2.823111 23 (B2)--O -0.479146 3.234541 24 (A1)--O -0.455983 3.212348 25 (E)--O -0.435623 3.302271 26 (E)--O -0.435623 3.302271 27 (B2)--O -0.434403 3.314139 28 (E)--O -0.425012 3.492225 29 (E)--O -0.425012 3.492225 30 (A2)--O -0.405878 3.545190 31 (A1)--O -0.372654 3.752699 32 (A1)--V -0.163398 4.555923 33 (E)--V -0.086451 4.689597 34 (E)--V -0.086451 4.689597 35 (A1)--V 0.305144 2.392547 36 (E)--V 0.370186 2.153959 37 (E)--V 0.370186 2.153959 38 (A1)--V 0.448061 2.227093 39 (B1)--V 0.499817 3.058890 40 (E)--V 0.551918 3.028963 41 (E)--V 0.551918 3.028963 42 (A1)--V 0.747770 3.295053 43 (B2)--V 0.754522 3.492186 44 (B2)--V 1.028679 3.183799 45 (A1)--V 1.049511 3.430924 46 (E)--V 1.090675 4.206283 47 (E)--V 1.090675 4.206283 48 (B1)--V 1.091071 4.189181 49 (A1)--V 1.121117 4.337857 50 (E)--V 1.123289 4.015328 51 (E)--V 1.123289 4.015328 52 (B2)--V 1.171138 4.510656 53 (E)--V 1.247899 4.385699 54 (E)--V 1.247899 4.385699 55 (A1)--V 1.278582 4.151203 56 (A2)--V 1.363044 4.482803 57 (E)--V 1.400260 4.208099 58 (E)--V 1.400260 4.208099 59 (B2)--V 1.446829 3.399355 60 (A1)--V 1.469124 3.342398 61 (B2)--V 1.709616 2.828568 62 (E)--V 1.715542 2.792426 63 (E)--V 1.715542 2.792426 64 (B1)--V 1.732871 2.754220 65 (E)--V 1.794471 2.996113 66 (E)--V 1.794471 2.996113 67 (A1)--V 1.813901 2.923068 68 (B1)--V 1.819926 2.842477 69 (A2)--V 1.825218 2.826752 70 (E)--V 1.844022 3.222690 71 (E)--V 1.844022 3.222690 72 (B2)--V 1.877492 3.095420 73 (E)--V 1.889585 3.279000 74 (E)--V 1.889585 3.279000 75 (A2)--V 1.932864 3.310060 76 (B1)--V 1.935834 3.211635 77 (B2)--V 1.953612 3.195221 78 (A1)--V 1.954377 3.671710 79 (E)--V 1.958189 3.219670 80 (E)--V 1.958189 3.219670 81 (A1)--V 2.044487 4.920251 82 (E)--V 2.070267 3.694619 83 (E)--V 2.070267 3.694619 84 (E)--V 2.248504 5.331671 85 (E)--V 2.248504 5.331671 86 (A1)--V 2.571584 5.505161 87 (B2)--V 2.708166 5.214560 88 (A1)--V 2.881475 6.827102 89 (B2)--V 3.791331 10.850656 90 (A1)--V 3.831391 10.841209 91 (E)--V 4.322273 12.510343 92 (E)--V 4.322273 12.510343 93 (A1)--V 4.380927 13.800912 94 (A1)--V 6.409072 16.808668 Total kinetic energy from orbitals= 9.542032589768D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/456308/Gau-15499.EIn" output file "/scratch/webmo-13362/456308/Gau-15499.EOu" message file "/scratch/webmo-13362/456308/Gau-15499.EMs" fchk file "/scratch/webmo-13362/456308/Gau-15499.EFC" mat. el file "/scratch/webmo-13362/456308/Gau-15499.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/456308/Gau-15499.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 25 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 25 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 25 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 72 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 72 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 72 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 75 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 6 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 10 to matrix element file. Write BOND TYPES from file 0 offset 0 length 10 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 6 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 6 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 6 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 6 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 6 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 24 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 6 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 6 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 6 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 6 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 6 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 6 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 6 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 6 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 18 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 18 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 4465 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 4465 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 4465 length 4465 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 4465 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 8836 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 13395 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 94 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 8836 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 4465 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 4465 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 4465 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 4465 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 1996-2019 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.7 (8-Sep-2019)] 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: ClF5 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 Cl 1 s Cor( 1s) 2.00000 -101.84097 2 Cl 1 s Cor( 2s) 1.99999 -9.94810 3 Cl 1 s Val( 3s) 1.81054 -0.91983 4 Cl 1 s Ryd( 4s) 0.00721 2.57265 5 Cl 1 s Ryd( 5s) 0.00001 4.36133 6 Cl 1 px Cor( 2p) 1.99998 -7.59093 7 Cl 1 px Val( 3p) 0.90651 -0.41224 8 Cl 1 px Ryd( 4p) 0.00862 0.51100 9 Cl 1 py Cor( 2p) 1.99998 -7.59093 10 Cl 1 py Val( 3p) 0.90651 -0.41224 11 Cl 1 py Ryd( 4p) 0.00862 0.51100 12 Cl 1 pz Cor( 2p) 1.99998 -7.58446 13 Cl 1 pz Val( 3p) 1.21609 -0.45711 14 Cl 1 pz Ryd( 4p) 0.01226 0.40896 15 Cl 1 dxy Ryd( 3d) 0.01842 0.68408 16 Cl 1 dxz Ryd( 3d) 0.01506 0.69027 17 Cl 1 dyz Ryd( 3d) 0.01506 0.69027 18 Cl 1 dx2y2 Ryd( 3d) 0.03625 0.92538 19 Cl 1 dz2 Ryd( 3d) 0.03338 0.88752 20 F 2 s Cor( 1s) 2.00000 -24.74124 21 F 2 s Val( 2s) 1.95569 -1.14224 22 F 2 s Ryd( 3s) 0.00086 1.75399 23 F 2 s Ryd( 4s) 0.00022 3.61795 24 F 2 px Val( 2p) 1.96143 -0.43813 25 F 2 px Ryd( 3p) 0.00056 1.26915 26 F 2 py Val( 2p) 1.53218 -0.44097 27 F 2 py Ryd( 3p) 0.00034 1.80365 28 F 2 pz Val( 2p) 1.95925 -0.43896 29 F 2 pz Ryd( 3p) 0.00035 1.26752 30 F 2 dxy Ryd( 3d) 0.00167 1.85073 31 F 2 dxz Ryd( 3d) 0.00005 1.80629 32 F 2 dyz Ryd( 3d) 0.00159 1.85701 33 F 2 dx2y2 Ryd( 3d) 0.00208 2.05791 34 F 2 dz2 Ryd( 3d) 0.00073 1.91306 35 F 3 s Cor( 1s) 2.00000 -24.79139 36 F 3 s Val( 2s) 1.95737 -1.18441 37 F 3 s Ryd( 3s) 0.00513 1.72800 38 F 3 s Ryd( 4s) 0.00019 3.49025 39 F 3 px Val( 2p) 1.97199 -0.48013 40 F 3 px Ryd( 3p) 0.00074 1.24719 41 F 3 py Val( 2p) 1.97199 -0.48013 42 F 3 py Ryd( 3p) 0.00074 1.24719 43 F 3 pz Val( 2p) 1.42070 -0.48285 44 F 3 pz Ryd( 3p) 0.00090 1.90870 45 F 3 dxy Ryd( 3d) 0.00008 1.77212 46 F 3 dxz Ryd( 3d) 0.00206 1.82531 47 F 3 dyz Ryd( 3d) 0.00206 1.82531 48 F 3 dx2y2 Ryd( 3d) 0.00010 1.82772 49 F 3 dz2 Ryd( 3d) 0.00351 2.13706 50 F 4 s Cor( 1s) 2.00000 -24.74124 51 F 4 s Val( 2s) 1.95569 -1.14224 52 F 4 s Ryd( 3s) 0.00086 1.75399 53 F 4 s Ryd( 4s) 0.00022 3.61795 54 F 4 px Val( 2p) 1.53218 -0.44097 55 F 4 px Ryd( 3p) 0.00034 1.80365 56 F 4 py Val( 2p) 1.96143 -0.43813 57 F 4 py Ryd( 3p) 0.00056 1.26915 58 F 4 pz Val( 2p) 1.95925 -0.43896 59 F 4 pz Ryd( 3p) 0.00035 1.26752 60 F 4 dxy Ryd( 3d) 0.00167 1.85073 61 F 4 dxz Ryd( 3d) 0.00159 1.85701 62 F 4 dyz Ryd( 3d) 0.00005 1.80629 63 F 4 dx2y2 Ryd( 3d) 0.00208 2.05791 64 F 4 dz2 Ryd( 3d) 0.00073 1.91306 65 F 5 s Cor( 1s) 2.00000 -24.74124 66 F 5 s Val( 2s) 1.95569 -1.14224 67 F 5 s Ryd( 3s) 0.00086 1.75399 68 F 5 s Ryd( 4s) 0.00022 3.61795 69 F 5 px Val( 2p) 1.96143 -0.43813 70 F 5 px Ryd( 3p) 0.00056 1.26915 71 F 5 py Val( 2p) 1.53218 -0.44097 72 F 5 py Ryd( 3p) 0.00034 1.80365 73 F 5 pz Val( 2p) 1.95925 -0.43896 74 F 5 pz Ryd( 3p) 0.00035 1.26752 75 F 5 dxy Ryd( 3d) 0.00167 1.85073 76 F 5 dxz Ryd( 3d) 0.00005 1.80629 77 F 5 dyz Ryd( 3d) 0.00159 1.85701 78 F 5 dx2y2 Ryd( 3d) 0.00208 2.05791 79 F 5 dz2 Ryd( 3d) 0.00073 1.91306 80 F 6 s Cor( 1s) 2.00000 -24.74124 81 F 6 s Val( 2s) 1.95569 -1.14224 82 F 6 s Ryd( 3s) 0.00086 1.75399 83 F 6 s Ryd( 4s) 0.00022 3.61795 84 F 6 px Val( 2p) 1.53218 -0.44097 85 F 6 px Ryd( 3p) 0.00034 1.80365 86 F 6 py Val( 2p) 1.96143 -0.43813 87 F 6 py Ryd( 3p) 0.00056 1.26915 88 F 6 pz Val( 2p) 1.95925 -0.43896 89 F 6 pz Ryd( 3p) 0.00035 1.26752 90 F 6 dxy Ryd( 3d) 0.00167 1.85073 91 F 6 dxz Ryd( 3d) 0.00159 1.85701 92 F 6 dyz Ryd( 3d) 0.00005 1.80629 93 F 6 dx2y2 Ryd( 3d) 0.00208 2.05791 94 F 6 dz2 Ryd( 3d) 0.00073 1.91306 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- Cl 1 2.00553 9.99994 4.83964 0.15489 14.99447 F 2 -0.41700 2.00000 7.40855 0.00845 9.41700 F 3 -0.33755 2.00000 7.32205 0.01550 9.33755 F 4 -0.41700 2.00000 7.40855 0.00845 9.41700 F 5 -0.41700 2.00000 7.40855 0.00845 9.41700 F 6 -0.41700 2.00000 7.40855 0.00845 9.41700 ==================================================================== * Total * 0.00000 19.99993 41.79588 0.20419 62.00000 Natural Population --------------------------------------------------------- Core 19.99993 ( 99.9997% of 20) Valence 41.79588 ( 99.5140% of 42) Natural Minimal Basis 61.79581 ( 99.6707% of 62) Natural Rydberg Basis 0.20419 ( 0.3293% of 62) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3s( 1.81)3p( 3.03)4s( 0.01)3d( 0.12)4p( 0.03) F 2 [core]2s( 1.96)2p( 5.45)3d( 0.01) F 3 [core]2s( 1.96)2p( 5.36)3s( 0.01)3d( 0.01) F 4 [core]2s( 1.96)2p( 5.45)3d( 0.01) F 5 [core]2s( 1.96)2p( 5.45)3d( 0.01) F 6 [core]2s( 1.96)2p( 5.45)3d( 0.01) 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 60.54068 1.45932 10 3 0 18 2 3 2 3 1.90 60.54068 1.45932 10 3 0 18 2 3 3 2 1.90 60.54068 1.45932 10 3 0 18 2 3 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 19.99993 (100.000% of 20) Valence Lewis 40.54074 ( 96.526% of 42) ================== ============================= Total Lewis 60.54068 ( 97.646% of 62) ----------------------------------------------------- Valence non-Lewis 1.22851 ( 1.981% of 62) Rydberg non-Lewis 0.23081 ( 0.372% of 62) ================== ============================= Total non-Lewis 1.45932 ( 2.354% of 62) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1)Cl 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 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 2)Cl 1 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 3. (1.99998) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 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 4. (1.99998) CR ( 4)Cl 1 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 5. (1.99998) CR ( 5)Cl 1 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) F 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 7. (2.00000) CR ( 1) F 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 8. (2.00000) CR ( 1) F 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 9. (2.00000) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) F 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99803) LP ( 1)Cl 1 s( 80.67%)p 0.24( 19.28%)d 0.00( 0.05%) 0.0000 0.0000 0.8980 0.0157 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4380 -0.0304 0.0000 0.0000 0.0000 0.0000 0.0234 12. (1.99808) LP ( 1) F 2 s( 87.28%)p 0.15( 12.72%)d 0.00( 0.00%) 0.0000 0.9342 0.0000 -0.0011 0.0000 0.0000 0.2707 -0.0051 -0.2320 0.0002 0.0000 0.0000 0.0060 -0.0013 -0.0010 13. (1.96288) LP ( 2) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.0270 0.0022 0.0000 0.0000 0.0000 14. (1.95881) LP ( 3) F 2 s( 4.73%)p20.12( 95.20%)d 0.01( 0.07%) 0.0000 0.2175 -0.0038 -0.0010 0.0000 0.0000 0.0833 0.0021 0.9721 -0.0004 0.0000 0.0000 -0.0264 0.0013 0.0033 15. (1.49459) LP ( 4) F 2 s( 7.98%)p11.52( 91.85%)d 0.02( 0.18%) 0.0000 0.2823 0.0038 0.0061 0.0000 0.0000 -0.9582 -0.0054 0.0190 0.0033 0.0000 0.0000 -0.0027 -0.0363 -0.0213 16. (1.99807) LP ( 1) F 3 s( 93.44%)p 0.07( 6.56%)d 0.00( 0.00%) 0.0000 0.9666 0.0001 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.2561 0.0051 0.0000 0.0000 0.0000 0.0000 0.0027 17. (1.97376) LP ( 2) F 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0300 0.0000 0.0000 0.0000 18. (1.97376) LP ( 3) F 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0300 0.0000 0.0000 19. (1.99808) LP ( 1) F 4 s( 87.28%)p 0.15( 12.72%)d 0.00( 0.00%) 0.0000 0.9342 0.0000 -0.0011 -0.2707 0.0051 0.0000 0.0000 -0.2320 0.0002 0.0000 -0.0060 0.0000 0.0013 -0.0010 20. (1.96288) LP ( 2) F 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0023 0.0000 0.0000 0.0270 0.0000 0.0022 0.0000 0.0000 21. (1.95881) LP ( 3) F 4 s( 4.73%)p20.12( 95.20%)d 0.01( 0.07%) 0.0000 0.2175 -0.0038 -0.0010 -0.0833 -0.0021 0.0000 0.0000 0.9721 -0.0004 0.0000 0.0264 0.0000 -0.0013 0.0033 22. (1.49459) LP ( 4) F 4 s( 7.98%)p11.52( 91.85%)d 0.02( 0.18%) 0.0000 0.2823 0.0038 0.0061 0.9582 0.0054 0.0000 0.0000 0.0190 0.0033 0.0000 0.0027 0.0000 0.0363 -0.0213 23. (1.99808) LP ( 1) F 5 s( 87.28%)p 0.15( 12.72%)d 0.00( 0.00%) 0.0000 0.9342 0.0000 -0.0011 0.0000 0.0000 -0.2707 0.0051 -0.2320 0.0002 0.0000 0.0000 -0.0060 -0.0013 -0.0010 24. (1.96288) LP ( 2) F 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0270 0.0022 0.0000 0.0000 0.0000 25. (1.95881) LP ( 3) F 5 s( 4.73%)p20.12( 95.20%)d 0.01( 0.07%) 0.0000 0.2175 -0.0038 -0.0010 0.0000 0.0000 -0.0833 -0.0021 0.9721 -0.0004 0.0000 0.0000 0.0264 0.0013 0.0033 26. (1.99808) LP ( 1) F 6 s( 87.28%)p 0.15( 12.72%)d 0.00( 0.00%) 0.0000 0.9342 0.0000 -0.0011 0.2707 -0.0051 0.0000 0.0000 -0.2320 0.0002 0.0000 0.0060 0.0000 0.0013 -0.0010 27. (1.96288) LP ( 2) F 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0023 0.0000 0.0000 -0.0270 0.0000 0.0022 0.0000 0.0000 28. (1.95881) LP ( 3) F 6 s( 4.73%)p20.12( 95.20%)d 0.01( 0.07%) 0.0000 0.2175 -0.0038 -0.0010 0.0833 0.0021 0.0000 0.0000 0.9721 -0.0004 0.0000 -0.0264 0.0000 -0.0013 0.0033 29. (1.96528) BD ( 1)Cl 1- F 3 ( 37.66%) 0.6137*Cl 1 s( 17.05%)p 4.74( 80.72%)d 0.13( 2.23%) 0.0000 0.0000 0.4116 -0.0328 0.0010 0.0000 -0.1909 -0.0075 0.0000 0.1909 0.0075 0.0000 -0.8548 -0.0602 0.0000 0.0073 -0.0073 0.0000 0.1489 ( 62.34%) 0.7896* F 3 s( 6.57%)p14.18( 93.18%)d 0.04( 0.24%) 0.0000 0.2556 -0.0191 0.0052 0.0000 0.0000 0.0000 0.0000 0.9653 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0493 30. (1.98180) BD ( 1)Cl 1- F 5 ( 30.89%) 0.5558*Cl 1 s( 1.03%)p93.87( 96.63%)d 2.27( 2.34%) 0.0000 0.0000 0.0946 -0.0368 -0.0006 0.0000 -0.0228 -0.0009 0.0000 -0.9636 -0.0380 0.0000 -0.1842 0.0431 0.0000 0.0009 0.0370 -0.1094 -0.1001 ( 69.11%) 0.8313* F 5 s( 7.97%)p11.52( 91.85%)d 0.02( 0.18%) 0.0000 0.2823 -0.0010 0.0057 0.0000 0.0000 0.9582 0.0025 0.0190 0.0032 0.0000 0.0000 0.0019 -0.0363 -0.0217 31. (1.98180) BD ( 1)Cl 1- F 6 ( 30.89%) 0.5558*Cl 1 s( 1.03%)p93.87( 96.63%)d 2.27( 2.34%) 0.0000 0.0000 0.0946 -0.0368 -0.0006 0.0000 0.9636 0.0380 0.0000 0.0228 0.0009 0.0000 -0.1842 0.0431 0.0000 -0.0370 -0.0009 0.1094 -0.1001 ( 69.11%) 0.8313* F 6 s( 7.97%)p11.52( 91.85%)d 0.02( 0.18%) 0.0000 0.2823 -0.0010 0.0057 -0.9582 -0.0025 0.0000 0.0000 0.0190 0.0032 0.0000 -0.0019 0.0000 0.0363 -0.0217 ---------------- non-Lewis ---------------------------------------------------- 32. (0.41938) BD*( 1)Cl 1- F 3 ( 62.34%) 0.7896*Cl 1 s( 17.05%)p 4.74( 80.72%)d 0.13( 2.23%) 0.0000 0.0000 0.4116 -0.0328 0.0010 0.0000 -0.1909 -0.0075 0.0000 0.1909 0.0075 0.0000 -0.8548 -0.0602 0.0000 0.0073 -0.0073 0.0000 0.1489 ( 37.66%) -0.6137* F 3 s( 6.57%)p14.18( 93.18%)d 0.04( 0.24%) 0.0000 0.2556 -0.0191 0.0052 0.0000 0.0000 0.0000 0.0000 0.9653 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0493 33. (0.40457) BD*( 1)Cl 1- F 5 ( 69.11%) 0.8313*Cl 1 s( 1.03%)p93.87( 96.63%)d 2.27( 2.34%) 0.0000 0.0000 -0.0946 0.0368 0.0006 0.0000 0.0228 0.0009 0.0000 0.9636 0.0380 0.0000 0.1842 -0.0431 0.0000 -0.0009 -0.0370 0.1094 0.1001 ( 30.89%) -0.5558* F 5 s( 7.97%)p11.52( 91.85%)d 0.02( 0.18%) 0.0000 -0.2823 0.0010 -0.0057 0.0000 0.0000 -0.9582 -0.0025 -0.0190 -0.0032 0.0000 0.0000 -0.0019 0.0363 0.0217 34. (0.40457) BD*( 1)Cl 1- F 6 ( 69.11%) 0.8313*Cl 1 s( 1.03%)p93.87( 96.63%)d 2.27( 2.34%) 0.0000 0.0000 -0.0946 0.0368 0.0006 0.0000 -0.9636 -0.0380 0.0000 -0.0228 -0.0009 0.0000 0.1842 -0.0431 0.0000 0.0370 0.0009 -0.1094 0.1001 ( 30.89%) -0.5558* F 6 s( 7.97%)p11.52( 91.85%)d 0.02( 0.18%) 0.0000 -0.2823 0.0010 -0.0057 0.9582 0.0025 0.0000 0.0000 -0.0190 -0.0032 0.0000 0.0019 0.0000 -0.0363 0.0217 35. (0.08504) RY ( 1)Cl 1 s( 4.18%)p 4.86( 20.31%)d18.08( 75.51%) 0.0000 0.0000 -0.0751 0.1899 0.0060 0.0000 0.1410 -0.0248 0.0000 -0.1410 0.0248 0.0000 0.0733 -0.3959 0.0000 0.0017 -0.0017 0.0000 0.8690 36. (0.05724) RY ( 2)Cl 1 s( 0.00%)p 1.00( 2.68%)d36.32( 97.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1109 0.0332 0.0000 -0.1109 0.0332 0.0000 0.0000 0.0000 0.0000 -0.0057 -0.0057 0.9865 0.0000 37. (0.01842) RY ( 3)Cl 1 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 1.0000 0.0000 0.0000 0.0000 0.0000 38. (0.01498) RY ( 4)Cl 1 s( 0.00%)p 1.00( 13.34%)d 6.50( 86.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0318 -0.2563 0.0000 0.0318 -0.2563 0.0000 0.0000 0.0000 0.0000 0.6579 0.6579 0.0319 0.0000 39. (0.01498) RY ( 5)Cl 1 s( 0.00%)p 1.00( 13.38%)d 6.47( 86.62%) 0.0000 0.0000 -0.0020 0.0023 0.0003 0.0000 -0.0319 0.2565 0.0000 0.0319 -0.2565 0.0000 0.0019 -0.0143 0.0000 -0.6580 0.6580 0.0000 0.0202 40. (0.00739) RY ( 6)Cl 1 s( 0.00%)p 1.00( 86.52%)d 0.16( 13.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.6576 0.0000 -0.0111 0.6576 0.0000 0.0000 0.0000 0.0000 0.2578 0.2578 -0.0438 0.0000 41. (0.00739) RY ( 7)Cl 1 s( 0.02%)p99.99( 86.68%)d99.99( 13.30%) 0.0000 0.0000 0.0037 0.0142 -0.0014 0.0000 0.0111 -0.6572 0.0000 -0.0111 0.6572 0.0000 -0.0035 0.0526 0.0000 -0.2575 0.2575 0.0000 -0.0187 42. (0.00565) RY ( 8)Cl 1 s( 21.84%)p 3.21( 70.12%)d 0.37( 8.04%) 0.0000 0.0000 0.0219 0.4662 -0.0236 0.0000 0.0033 0.0315 0.0000 -0.0033 -0.0315 0.0000 -0.0187 0.8360 0.0000 0.0081 -0.0081 0.0000 0.2833 43. (0.00020) RY ( 9)Cl 1 s( 74.22%)p 0.18( 13.70%)d 0.16( 12.08%) 0.0000 0.0000 0.0120 0.8601 -0.0477 0.0000 -0.0001 -0.0001 0.0000 0.0001 0.0001 0.0000 -0.0621 -0.3649 0.0000 0.0000 0.0000 0.0000 -0.3476 44. (0.00000) RY (10)Cl 1 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.02%) 45. (0.00103) RY ( 1) F 2 s( 78.08%)p 0.26( 20.55%)d 0.02( 1.37%) 0.0000 -0.0014 0.8832 -0.0262 0.0000 0.0000 0.0009 -0.4401 0.0059 -0.1085 0.0000 0.0000 0.0617 0.0621 0.0776 46. (0.00073) RY ( 2) F 2 s( 0.00%)p 1.00( 73.38%)d 0.36( 26.62%) 0.0000 0.0000 0.0000 0.0000 -0.0119 0.8565 0.0000 0.0000 0.0000 0.0000 -0.5149 -0.0327 0.0000 0.0000 0.0000 47. (0.00038) RY ( 3) F 2 s( 7.89%)p10.53( 83.06%)d 1.15( 9.05%) 0.0000 -0.0010 0.0728 0.2713 0.0000 0.0000 0.0031 -0.1239 -0.0037 0.9029 0.0000 0.0000 -0.1941 0.1678 -0.1570 48. (0.00020) RY ( 4) F 2 s( 56.74%)p 0.09( 5.37%)d 0.67( 37.89%) 0.0000 -0.0004 -0.1451 0.7391 0.0000 0.0000 0.0018 -0.2122 0.0168 -0.0917 0.0000 0.0000 0.6090 -0.0068 0.0894 49. (0.00015) RY ( 5) F 2 s( 10.51%)p 1.05( 11.05%)d 7.46( 78.44%) 0.0000 -0.0099 -0.0757 0.3151 0.0000 0.0000 0.0273 -0.3119 -0.0133 -0.1106 0.0000 0.0000 -0.5386 -0.7022 0.0355 50. (0.00007) RY ( 6) F 2 s( 0.00%)p 1.00( 24.33%)d 3.11( 75.67%) 51. (0.00003) RY ( 7) F 2 s( 12.29%)p 1.32( 16.20%)d 5.82( 71.51%) 52. (0.00004) RY ( 8) F 2 s( 0.00%)p 1.00( 2.36%)d41.33( 97.64%) 53. (0.00002) RY ( 9) F 2 s( 2.94%)p 1.61( 4.71%)d31.46( 92.35%) 54. (0.00000) RY (10) F 2 s( 31.57%)p 1.88( 59.29%)d 0.29( 9.13%) 55. (0.00641) RY ( 1) F 3 s( 87.10%)p 0.15( 12.90%)d 0.00( 0.00%) 0.0000 0.0027 0.9332 0.0134 0.0000 0.0000 0.0000 0.0000 0.0179 0.3587 0.0000 0.0000 0.0000 0.0000 0.0055 56. (0.00092) RY ( 2) F 3 s( 0.00%)p 1.00( 77.08%)d 0.30( 22.92%) 0.0000 0.0000 0.0000 0.0000 -0.0130 0.8778 0.0000 0.0000 0.0000 0.0000 0.0000 0.4788 0.0000 0.0000 0.0000 57. (0.00092) RY ( 3) F 3 s( 0.00%)p 1.00( 77.08%)d 0.30( 22.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0130 0.8778 0.0000 0.0000 0.0000 0.0000 0.4788 0.0000 0.0000 58. (0.00020) RY ( 4) F 3 s( 63.90%)p 0.39( 24.69%)d 0.18( 11.40%) 0.0000 -0.0085 -0.2035 0.7730 0.0000 0.0000 0.0000 0.0000 -0.0223 0.4964 0.0000 0.0000 0.0000 0.0000 0.3377 59. (0.00010) RY ( 5) F 3 s( 0.00%)p 1.00( 23.01%)d 3.35( 76.99%) 60. (0.00010) RY ( 6) F 3 s( 0.00%)p 1.00( 23.01%)d 3.35( 76.99%) 61. (0.00010) RY ( 7) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 62. (0.00008) RY ( 8) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 63. (0.00002) RY ( 9) F 3 s( 15.82%)p 0.01( 0.17%)d 5.31( 84.01%) 64. (0.00000) RY (10) F 3 s( 33.17%)p 1.88( 62.49%)d 0.13( 4.34%) 65. (0.00103) RY ( 1) F 4 s( 78.08%)p 0.26( 20.55%)d 0.02( 1.37%) 0.0000 -0.0014 0.8832 -0.0262 -0.0009 0.4401 0.0000 0.0000 0.0059 -0.1085 0.0000 -0.0617 0.0000 -0.0621 0.0776 66. (0.00073) RY ( 2) F 4 s( 0.00%)p 1.00( 73.38%)d 0.36( 26.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 0.8565 0.0000 0.0000 0.5149 0.0000 -0.0327 0.0000 0.0000 67. (0.00038) RY ( 3) F 4 s( 7.89%)p10.53( 83.06%)d 1.15( 9.05%) 0.0000 -0.0010 0.0728 0.2713 -0.0031 0.1239 0.0000 0.0000 -0.0037 0.9029 0.0000 0.1941 0.0000 -0.1678 -0.1570 68. (0.00020) RY ( 4) F 4 s( 56.74%)p 0.09( 5.37%)d 0.67( 37.89%) 0.0000 -0.0004 -0.1451 0.7391 -0.0018 0.2122 0.0000 0.0000 0.0168 -0.0917 0.0000 -0.6090 0.0000 0.0068 0.0894 69. (0.00015) RY ( 5) F 4 s( 10.51%)p 1.05( 11.05%)d 7.46( 78.44%) 0.0000 -0.0099 -0.0757 0.3151 -0.0273 0.3119 0.0000 0.0000 -0.0133 -0.1106 0.0000 0.5386 0.0000 0.7022 0.0355 70. (0.00007) RY ( 6) F 4 s( 0.00%)p 1.00( 24.33%)d 3.11( 75.67%) 71. (0.00004) RY ( 7) F 4 s( 0.00%)p 1.00( 2.36%)d41.33( 97.64%) 72. (0.00003) RY ( 8) F 4 s( 12.29%)p 1.32( 16.20%)d 5.82( 71.51%) 73. (0.00002) RY ( 9) F 4 s( 2.94%)p 1.61( 4.71%)d31.46( 92.35%) 74. (0.00000) RY (10) F 4 s( 31.57%)p 1.88( 59.29%)d 0.29( 9.13%) 75. (0.00107) RY ( 1) F 5 s( 78.03%)p 0.27( 20.78%)d 0.02( 1.19%) 0.0000 0.0000 0.8831 -0.0207 0.0000 0.0000 0.0042 0.4448 0.0058 -0.0995 0.0000 0.0000 -0.0515 0.0584 0.0764 76. (0.00073) RY ( 2) F 5 s( 0.00%)p 1.00( 73.38%)d 0.36( 26.62%) 0.0000 0.0000 0.0000 0.0000 -0.0119 0.8565 0.0000 0.0000 0.0000 0.0000 0.5149 -0.0327 0.0000 0.0000 0.0000 77. (0.00039) RY ( 3) F 5 s( 7.82%)p10.61( 83.03%)d 1.17( 9.15%) 0.0000 -0.0008 0.0619 0.2728 0.0000 0.0000 -0.0023 0.1207 -0.0039 0.9032 0.0000 0.0000 0.2000 0.1632 -0.1576 78. (0.00020) RY ( 4) F 5 s( 56.37%)p 0.09( 5.28%)d 0.68( 38.35%) 0.0000 -0.0004 -0.1425 0.7371 0.0000 0.0000 -0.0018 0.2110 0.0169 -0.0894 0.0000 0.0000 -0.6129 -0.0018 0.0889 79. (0.00015) RY ( 5) F 5 s( 11.00%)p 1.00( 11.01%)d 7.09( 77.99%) 0.0000 -0.0096 -0.0868 0.3199 0.0000 0.0000 -0.0261 0.3089 -0.0132 -0.1176 0.0000 0.0000 0.5357 -0.7011 0.0372 80. (0.00007) RY ( 6) F 5 s( 0.00%)p 1.00( 24.33%)d 3.11( 75.67%) 81. (0.00003) RY ( 7) F 5 s( 12.26%)p 1.32( 16.17%)d 5.84( 71.57%) 82. (0.00004) RY ( 8) F 5 s( 0.00%)p 1.00( 2.36%)d41.33( 97.64%) 83. (0.00002) RY ( 9) F 5 s( 2.86%)p 1.65( 4.74%)d32.27( 92.40%) 84. (0.00000) RY (10) F 5 s( 31.68%)p 1.87( 59.23%)d 0.29( 9.10%) 85. (0.00107) RY ( 1) F 6 s( 78.03%)p 0.27( 20.78%)d 0.02( 1.19%) 0.0000 0.0000 0.8831 -0.0207 -0.0042 -0.4448 0.0000 0.0000 0.0058 -0.0995 0.0000 0.0515 0.0000 -0.0584 0.0764 86. (0.00073) RY ( 2) F 6 s( 0.00%)p 1.00( 73.38%)d 0.36( 26.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 0.8565 0.0000 0.0000 -0.5149 0.0000 -0.0327 0.0000 0.0000 87. (0.00039) RY ( 3) F 6 s( 7.82%)p10.61( 83.03%)d 1.17( 9.15%) 0.0000 -0.0008 0.0619 0.2728 0.0023 -0.1207 0.0000 0.0000 -0.0039 0.9032 0.0000 -0.2000 0.0000 -0.1632 -0.1576 88. (0.00020) RY ( 4) F 6 s( 56.37%)p 0.09( 5.28%)d 0.68( 38.35%) 0.0000 -0.0004 -0.1425 0.7371 0.0018 -0.2110 0.0000 0.0000 0.0169 -0.0894 0.0000 0.6129 0.0000 0.0018 0.0889 89. (0.00015) RY ( 5) F 6 s( 11.00%)p 1.00( 11.01%)d 7.09( 77.99%) 0.0000 -0.0096 -0.0868 0.3199 0.0261 -0.3089 0.0000 0.0000 -0.0132 -0.1176 0.0000 -0.5357 0.0000 0.7011 0.0372 90. (0.00007) RY ( 6) F 6 s( 0.00%)p 1.00( 24.33%)d 3.11( 75.67%) 91. (0.00004) RY ( 7) F 6 s( 0.00%)p 1.00( 2.36%)d41.33( 97.64%) 92. (0.00003) RY ( 8) F 6 s( 12.26%)p 1.32( 16.17%)d 5.84( 71.57%) 93. (0.00002) RY ( 9) F 6 s( 2.86%)p 1.65( 4.74%)d32.27( 92.40%) 94. (0.00000) RY (10) F 6 s( 31.68%)p 1.87( 59.23%)d 0.29( 9.10%) 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 =============================================================================== 13. LP ( 2) F 2 -- -- 90.0 359.8 -- -- -- -- 14. LP ( 3) F 2 -- -- 3.9 90.0 -- -- -- -- 15. LP ( 4) F 2 -- -- 91.1 90.0 -- -- -- -- 17. LP ( 2) F 3 -- -- 89.8 180.0 -- -- -- -- 18. LP ( 3) F 3 -- -- 89.8 270.0 -- -- -- -- 20. LP ( 2) F 4 -- -- 90.0 270.2 -- -- -- -- 21. LP ( 3) F 4 -- -- 3.9 180.0 -- -- -- -- 22. LP ( 4) F 4 -- -- 91.1 180.0 -- -- -- -- 24. LP ( 2) F 5 -- -- 90.0 179.8 -- -- -- -- 25. LP ( 3) F 5 -- -- 3.9 270.0 -- -- -- -- 27. LP ( 2) F 6 -- -- 90.0 269.8 -- -- -- -- 28. LP ( 3) F 6 -- -- 3.9 0.0 -- -- -- -- 29. BD ( 1)Cl 1- F 3 180.0 0.0 167.9 135.0 12.1 -- -- -- 30. BD ( 1)Cl 1- F 5 94.4 270.0 97.2 269.1 3.0 88.9 90.0 3.3 31. BD ( 1)Cl 1- F 6 94.4 0.0 97.2 0.9 3.0 88.9 180.0 3.3 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. F 5:-Cl 1-: F 2 58.0/42.0 3.8810 30 15 31 32 15 2. F 6:-Cl 1-: F 4 58.0/42.0 3.8810 31 22 33 34 22 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 11. LP ( 1)Cl 1 32. BD*( 1)Cl 1- F 3 14.01 0.66 0.086 11. LP ( 1)Cl 1 33. BD*( 1)Cl 1- F 5 2.98 0.69 0.040 11. LP ( 1)Cl 1 34. BD*( 1)Cl 1- F 6 2.98 0.69 0.040 11. LP ( 1)Cl 1 35. RY ( 1)Cl 1 1.47 1.56 0.043 11. LP ( 1)Cl 1 75. RY ( 1) F 5 0.67 3.07 0.040 11. LP ( 1)Cl 1 85. RY ( 1) F 6 0.67 3.07 0.040 16. LP ( 1) F 3 33. BD*( 1)Cl 1- F 5 0.92 0.96 0.026 16. LP ( 1) F 3 34. BD*( 1)Cl 1- F 6 0.92 0.96 0.026 16. LP ( 1) F 3 42. RY ( 8)Cl 1 1.69 2.20 0.054 17. LP ( 2) F 3 34. BD*( 1)Cl 1- F 6 8.72 0.32 0.047 17. LP ( 2) F 3 38. RY ( 4)Cl 1 1.09 1.10 0.031 17. LP ( 2) F 3 39. RY ( 5)Cl 1 1.09 1.10 0.031 17. LP ( 2) F 3 40. RY ( 6)Cl 1 0.58 1.06 0.022 17. LP ( 2) F 3 41. RY ( 7)Cl 1 0.58 1.06 0.022 18. LP ( 3) F 3 33. BD*( 1)Cl 1- F 5 8.72 0.32 0.047 18. LP ( 3) F 3 38. RY ( 4)Cl 1 1.09 1.10 0.031 18. LP ( 3) F 3 39. RY ( 5)Cl 1 1.09 1.10 0.031 18. LP ( 3) F 3 40. RY ( 6)Cl 1 0.58 1.06 0.022 18. LP ( 3) F 3 41. RY ( 7)Cl 1 0.58 1.06 0.022 23. LP ( 1) F 5 40. RY ( 6)Cl 1 0.82 1.62 0.033 23. LP ( 1) F 5 41. RY ( 7)Cl 1 0.83 1.62 0.033 24. LP ( 2) F 5 34. BD*( 1)Cl 1- F 6 9.73 0.27 0.046 24. LP ( 2) F 5 37. RY ( 3)Cl 1 2.92 1.12 0.051 25. LP ( 3) F 5 32. BD*( 1)Cl 1- F 3 5.22 0.28 0.034 25. LP ( 3) F 5 38. RY ( 4)Cl 1 1.72 1.09 0.039 25. LP ( 3) F 5 39. RY ( 5)Cl 1 1.68 1.09 0.038 26. LP ( 1) F 6 40. RY ( 6)Cl 1 0.82 1.62 0.033 26. LP ( 1) F 6 41. RY ( 7)Cl 1 0.83 1.62 0.033 27. LP ( 2) F 6 33. BD*( 1)Cl 1- F 5 9.73 0.27 0.046 27. LP ( 2) F 6 37. RY ( 3)Cl 1 2.92 1.12 0.051 28. LP ( 3) F 6 32. BD*( 1)Cl 1- F 3 5.22 0.28 0.034 28. LP ( 3) F 6 38. RY ( 4)Cl 1 1.72 1.09 0.039 28. LP ( 3) F 6 39. RY ( 5)Cl 1 1.68 1.09 0.038 29. BD ( 1)Cl 1- F 3 32. BD*( 1)Cl 1- F 3 4.55 0.64 0.048 29. BD ( 1)Cl 1- F 3 33. BD*( 1)Cl 1- F 5 4.02 0.66 0.046 29. BD ( 1)Cl 1- F 3 34. BD*( 1)Cl 1- F 6 4.02 0.66 0.046 29. BD ( 1)Cl 1- F 3 35. RY ( 1)Cl 1 2.13 1.53 0.051 29. BD ( 1)Cl 1- F 3 43. RY ( 9)Cl 1 0.50 2.85 0.034 30. BD ( 1)Cl 1- F 5 32. BD*( 1)Cl 1- F 3 1.26 0.54 0.023 30. BD ( 1)Cl 1- F 5 33. BD*( 1)Cl 1- F 5 5.09 0.56 0.048 30. BD ( 1)Cl 1- F 5 35. RY ( 1)Cl 1 1.58 1.43 0.043 30. BD ( 1)Cl 1- F 5 55. RY ( 1) F 3 1.16 2.98 0.053 31. BD ( 1)Cl 1- F 6 32. BD*( 1)Cl 1- F 3 1.26 0.54 0.023 31. BD ( 1)Cl 1- F 6 34. BD*( 1)Cl 1- F 6 5.09 0.56 0.048 31. BD ( 1)Cl 1- F 6 35. RY ( 1)Cl 1 1.58 1.43 0.043 31. BD ( 1)Cl 1- F 6 55. RY ( 1) F 3 1.16 2.98 0.053 from unit 1 to unit 2 11. LP ( 1)Cl 1 45. RY ( 1) F 2 0.69 3.07 0.041 18. LP ( 3) F 3 47. RY ( 3) F 2 0.09 1.96 0.012 27. LP ( 2) F 6 46. RY ( 2) F 2 0.12 1.93 0.014 29. BD ( 1)Cl 1- F 3 45. RY ( 1) F 2 0.99 3.05 0.049 29. BD ( 1)Cl 1- F 3 48. RY ( 4) F 2 0.06 3.50 0.013 30. BD ( 1)Cl 1- F 5 45. RY ( 1) F 2 0.07 2.95 0.013 30. BD ( 1)Cl 1- F 5 47. RY ( 3) F 2 0.05 2.21 0.010 31. BD ( 1)Cl 1- F 6 45. RY ( 1) F 2 0.18 2.95 0.020 31. BD ( 1)Cl 1- F 6 50. RY ( 6) F 2 0.05 2.37 0.010 from unit 1 to unit 3 11. LP ( 1)Cl 1 65. RY ( 1) F 4 0.69 3.07 0.041 17. LP ( 2) F 3 67. RY ( 3) F 4 0.09 1.96 0.012 24. LP ( 2) F 5 66. RY ( 2) F 4 0.12 1.93 0.014 29. BD ( 1)Cl 1- F 3 65. RY ( 1) F 4 0.99 3.05 0.049 29. BD ( 1)Cl 1- F 3 68. RY ( 4) F 4 0.06 3.50 0.013 30. BD ( 1)Cl 1- F 5 65. RY ( 1) F 4 0.18 2.95 0.020 30. BD ( 1)Cl 1- F 5 70. RY ( 6) F 4 0.05 2.37 0.010 31. BD ( 1)Cl 1- F 6 65. RY ( 1) F 4 0.07 2.95 0.013 31. BD ( 1)Cl 1- F 6 67. RY ( 3) F 4 0.05 2.21 0.010 from unit 2 to unit 1 12. LP ( 1) F 2 32. BD*( 1)Cl 1- F 3 3.12 0.85 0.046 12. LP ( 1) F 2 33. BD*( 1)Cl 1- F 5 14.86 0.88 0.102 12. LP ( 1) F 2 34. BD*( 1)Cl 1- F 6 0.13 0.88 0.009 12. LP ( 1) F 2 35. RY ( 1)Cl 1 0.75 1.75 0.032 12. LP ( 1) F 2 36. RY ( 2)Cl 1 0.66 1.93 0.032 12. LP ( 1) F 2 40. RY ( 6)Cl 1 0.75 1.62 0.031 12. LP ( 1) F 2 41. RY ( 7)Cl 1 0.74 1.62 0.031 12. LP ( 1) F 2 42. RY ( 8)Cl 1 0.07 2.11 0.011 12. LP ( 1) F 2 43. RY ( 9)Cl 1 0.05 3.07 0.011 13. LP ( 2) F 2 32. BD*( 1)Cl 1- F 3 0.36 0.25 0.009 13. LP ( 2) F 2 34. BD*( 1)Cl 1- F 6 9.73 0.27 0.046 13. LP ( 2) F 2 35. RY ( 1)Cl 1 0.08 1.14 0.009 13. LP ( 2) F 2 37. RY ( 3)Cl 1 2.92 1.12 0.051 13. LP ( 2) F 2 40. RY ( 6)Cl 1 0.24 1.02 0.014 13. LP ( 2) F 2 41. RY ( 7)Cl 1 0.24 1.02 0.014 13. LP ( 2) F 2 86. RY ( 2) F 6 0.12 1.93 0.014 14. LP ( 3) F 2 32. BD*( 1)Cl 1- F 3 1.97 0.28 0.021 14. LP ( 3) F 2 33. BD*( 1)Cl 1- F 5 8.87 0.31 0.047 14. LP ( 3) F 2 34. BD*( 1)Cl 1- F 6 0.17 0.31 0.006 14. LP ( 3) F 2 35. RY ( 1)Cl 1 0.08 1.18 0.009 14. LP ( 3) F 2 36. RY ( 2)Cl 1 0.26 1.36 0.017 14. LP ( 3) F 2 38. RY ( 4)Cl 1 1.65 1.09 0.038 14. LP ( 3) F 2 39. RY ( 5)Cl 1 1.69 1.09 0.038 14. LP ( 3) F 2 42. RY ( 8)Cl 1 0.24 1.55 0.017 14. LP ( 3) F 2 57. RY ( 3) F 3 0.18 1.93 0.017 15. LP ( 4) F 2 32. BD*( 1)Cl 1- F 3 42.86 0.32 0.105 15. LP ( 4) F 2 33. BD*( 1)Cl 1- F 5 124.99 0.35 0.186 15. LP ( 4) F 2 34. BD*( 1)Cl 1- F 6 1.43 0.35 0.020 15. LP ( 4) F 2 35. RY ( 1)Cl 1 11.72 1.22 0.107 15. LP ( 4) F 2 36. RY ( 2)Cl 1 13.83 1.40 0.124 15. LP ( 4) F 2 38. RY ( 4)Cl 1 0.17 1.13 0.012 15. LP ( 4) F 2 39. RY ( 5)Cl 1 0.13 1.13 0.011 15. LP ( 4) F 2 40. RY ( 6)Cl 1 0.06 1.09 0.007 15. LP ( 4) F 2 42. RY ( 8)Cl 1 0.62 1.58 0.028 15. LP ( 4) F 2 43. RY ( 9)Cl 1 0.06 2.54 0.011 15. LP ( 4) F 2 75. RY ( 1) F 5 0.17 2.73 0.019 within unit 2 15. LP ( 4) F 2 45. RY ( 1) F 2 0.53 2.73 0.034 from unit 2 to unit 3 13. LP ( 2) F 2 66. RY ( 2) F 4 0.12 1.93 0.014 from unit 3 to unit 1 19. LP ( 1) F 4 32. BD*( 1)Cl 1- F 3 3.12 0.85 0.046 19. LP ( 1) F 4 33. BD*( 1)Cl 1- F 5 0.13 0.88 0.009 19. LP ( 1) F 4 34. BD*( 1)Cl 1- F 6 14.86 0.88 0.102 19. LP ( 1) F 4 35. RY ( 1)Cl 1 0.75 1.75 0.032 19. LP ( 1) F 4 36. RY ( 2)Cl 1 0.66 1.93 0.032 19. LP ( 1) F 4 40. RY ( 6)Cl 1 0.75 1.62 0.031 19. LP ( 1) F 4 41. RY ( 7)Cl 1 0.74 1.62 0.031 19. LP ( 1) F 4 42. RY ( 8)Cl 1 0.07 2.11 0.011 19. LP ( 1) F 4 43. RY ( 9)Cl 1 0.05 3.07 0.011 20. LP ( 2) F 4 32. BD*( 1)Cl 1- F 3 0.36 0.25 0.009 20. LP ( 2) F 4 33. BD*( 1)Cl 1- F 5 9.73 0.27 0.046 20. LP ( 2) F 4 35. RY ( 1)Cl 1 0.08 1.14 0.009 20. LP ( 2) F 4 37. RY ( 3)Cl 1 2.92 1.12 0.051 20. LP ( 2) F 4 40. RY ( 6)Cl 1 0.24 1.02 0.014 20. LP ( 2) F 4 41. RY ( 7)Cl 1 0.24 1.02 0.014 20. LP ( 2) F 4 76. RY ( 2) F 5 0.12 1.93 0.014 21. LP ( 3) F 4 32. BD*( 1)Cl 1- F 3 1.97 0.28 0.021 21. LP ( 3) F 4 33. BD*( 1)Cl 1- F 5 0.17 0.31 0.006 21. LP ( 3) F 4 34. BD*( 1)Cl 1- F 6 8.87 0.31 0.047 21. LP ( 3) F 4 35. RY ( 1)Cl 1 0.08 1.18 0.009 21. LP ( 3) F 4 36. RY ( 2)Cl 1 0.26 1.36 0.017 21. LP ( 3) F 4 38. RY ( 4)Cl 1 1.65 1.09 0.038 21. LP ( 3) F 4 39. RY ( 5)Cl 1 1.69 1.09 0.038 21. LP ( 3) F 4 42. RY ( 8)Cl 1 0.24 1.55 0.017 21. LP ( 3) F 4 56. RY ( 2) F 3 0.18 1.93 0.017 22. LP ( 4) F 4 32. BD*( 1)Cl 1- F 3 42.86 0.32 0.105 22. LP ( 4) F 4 33. BD*( 1)Cl 1- F 5 1.43 0.35 0.020 22. LP ( 4) F 4 34. BD*( 1)Cl 1- F 6 124.99 0.35 0.186 22. LP ( 4) F 4 35. RY ( 1)Cl 1 11.72 1.22 0.107 22. LP ( 4) F 4 36. RY ( 2)Cl 1 13.83 1.40 0.124 22. LP ( 4) F 4 38. RY ( 4)Cl 1 0.17 1.13 0.012 22. LP ( 4) F 4 39. RY ( 5)Cl 1 0.13 1.13 0.011 22. LP ( 4) F 4 40. RY ( 6)Cl 1 0.06 1.09 0.007 22. LP ( 4) F 4 42. RY ( 8)Cl 1 0.62 1.58 0.028 22. LP ( 4) F 4 43. RY ( 9)Cl 1 0.06 2.54 0.011 22. LP ( 4) F 4 85. RY ( 1) F 6 0.17 2.73 0.019 from unit 3 to unit 2 20. LP ( 2) F 4 46. RY ( 2) F 2 0.12 1.93 0.014 within unit 3 22. LP ( 4) F 4 65. RY ( 1) F 4 0.53 2.73 0.034 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (F3Cl) ------ Lewis -------------------------------------- 1. CR ( 1)Cl 1 2.00000 -101.84097 2. CR ( 2)Cl 1 1.99999 -9.94810 3. CR ( 3)Cl 1 1.99998 -7.59093 4. CR ( 4)Cl 1 1.99998 -7.59093 5. CR ( 5)Cl 1 1.99998 -7.58446 7. CR ( 1) F 3 2.00000 -24.79139 9. CR ( 1) F 5 2.00000 -24.74124 10. CR ( 1) F 6 2.00000 -24.74124 11. LP ( 1)Cl 1 1.99803 -0.85114 32(g),33(g),34(g),35(g) 45(r),65(r),75(v),85(v) 16. LP ( 1) F 3 1.99807 -1.12525 42(v),33(v),34(v) 17. LP ( 2) F 3 1.97376 -0.48141 34(v),39(v),38(v),40(v) 41(v),67(r) 18. LP ( 3) F 3 1.97376 -0.48141 33(v),39(v),38(v),40(v) 41(v),47(r) 23. LP ( 1) F 5 1.99808 -1.04126 41(v),40(v) 24. LP ( 2) F 5 1.96288 -0.43917 34(v),37(v),66(r) 25. LP ( 3) F 5 1.95881 -0.47276 32(v),38(v),39(v) 26. LP ( 1) F 6 1.99808 -1.04126 41(v),40(v) 27. LP ( 2) F 6 1.96288 -0.43917 33(v),37(v),46(r) 28. LP ( 3) F 6 1.95881 -0.47276 32(v),38(v),39(v) 29. BD ( 1)Cl 1- F 3 1.96528 -0.82907 32(g),33(g),34(g),35(g) 45(r),65(r),43(g),48(r) 68(r) 30. BD ( 1)Cl 1- F 5 1.98180 -0.72884 33(g),35(g),32(g),55(v) 65(r),45(r),70(r),47(r) 31. BD ( 1)Cl 1- F 6 1.98180 -0.72884 34(g),35(g),32(g),55(v) 45(r),65(r),50(r),67(r) ------ non-Lewis ---------------------------------- 32. BD*( 1)Cl 1- F 3 0.41938 -0.18782 33. BD*( 1)Cl 1- F 5 0.40457 -0.16485 34. BD*( 1)Cl 1- F 6 0.40457 -0.16485 35. RY ( 1)Cl 1 0.08504 0.70434 36. RY ( 2)Cl 1 0.05724 0.89160 37. RY ( 3)Cl 1 0.01842 0.68408 38. RY ( 4)Cl 1 0.01498 0.61992 39. RY ( 5)Cl 1 0.01498 0.61956 40. RY ( 6)Cl 1 0.00739 0.58225 41. RY ( 7)Cl 1 0.00739 0.58174 42. RY ( 8)Cl 1 0.00565 1.07243 43. RY ( 9)Cl 1 0.00020 2.02503 44. RY (10)Cl 1 0.00000 4.35381 55. RY ( 1) F 3 0.00641 2.25209 56. RY ( 2) F 3 0.00092 1.45392 57. RY ( 3) F 3 0.00092 1.45392 58. RY ( 4) F 3 0.00020 2.44354 59. RY ( 5) F 3 0.00010 1.61986 60. RY ( 6) F 3 0.00010 1.61986 61. RY ( 7) F 3 0.00010 1.82772 62. RY ( 8) F 3 0.00008 1.77212 63. RY ( 9) F 3 0.00002 2.47476 64. RY (10) F 3 0.00000 2.09247 75. RY ( 1) F 5 0.00107 2.22198 76. RY ( 2) F 5 0.00073 1.49081 77. RY ( 3) F 5 0.00039 1.48149 78. RY ( 4) F 5 0.00020 2.66457 79. RY ( 5) F 5 0.00015 2.02950 80. RY ( 6) F 5 0.00007 1.64590 81. RY ( 7) F 5 0.00003 1.96556 82. RY ( 8) F 5 0.00004 1.79049 83. RY ( 9) F 5 0.00002 2.14151 84. RY (10) F 5 0.00000 1.76874 85. RY ( 1) F 6 0.00107 2.22198 86. RY ( 2) F 6 0.00073 1.49081 87. RY ( 3) F 6 0.00039 1.48149 88. RY ( 4) F 6 0.00020 2.66457 89. RY ( 5) F 6 0.00015 2.02950 90. RY ( 6) F 6 0.00007 1.64590 91. RY ( 7) F 6 0.00004 1.79049 92. RY ( 8) F 6 0.00003 1.96556 93. RY ( 9) F 6 0.00002 2.14151 94. RY (10) F 6 0.00000 1.76874 ------------------------------- Total Lewis 41.71197 ( 96.6315%) Valence non-Lewis 1.22851 ( 2.8460%) Rydberg non-Lewis 0.22553 ( 0.5225%) ------------------------------- Total unit 1 43.16601 (100.0000%) Charge unit 1 0.83399 Molecular unit 2 (F) ------ Lewis -------------------------------------- 6. CR ( 1) F 2 2.00000 -24.74124 12. LP ( 1) F 2 1.99808 -1.04126 33(r),32(r),40(r),35(r) 41(r),36(r),34(r),42(r) 43(r) 13. LP ( 2) F 2 1.96288 -0.43917 34(r),37(r),32(r),40(r) 41(r),66(r),86(r),35(r) 14. LP ( 3) F 2 1.95881 -0.47276 33(r),32(r),39(r),38(r) 36(r),42(r),57(r),34(r) 35(r) 15. LP ( 4) F 2 1.49459 -0.51081 33(r),32(r),36(r),35(r) 34(r),42(r),45(g),75(r) 38(r),39(r),43(r),40(r) ------ non-Lewis ---------------------------------- 45. RY ( 1) F 2 0.00103 2.21962 46. RY ( 2) F 2 0.00073 1.49081 47. RY ( 3) F 2 0.00038 1.47894 48. RY ( 4) F 2 0.00020 2.66728 49. RY ( 5) F 2 0.00015 2.03432 50. RY ( 6) F 2 0.00007 1.64590 51. RY ( 7) F 2 0.00003 1.96387 52. RY ( 8) F 2 0.00004 1.79049 53. RY ( 9) F 2 0.00002 2.14236 54. RY (10) F 2 0.00000 1.76735 ------------------------------- Total Lewis 9.41435 ( 99.9719%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00264 ( 0.0281%) ------------------------------- Total unit 2 9.41700 (100.0000%) Charge unit 2 -0.41700 Molecular unit 3 (F) ------ Lewis -------------------------------------- 8. CR ( 1) F 4 2.00000 -24.74124 19. LP ( 1) F 4 1.99808 -1.04126 34(r),32(r),40(r),35(r) 41(r),36(r),33(r),42(r) 43(r) 20. LP ( 2) F 4 1.96288 -0.43917 33(r),37(r),32(r),40(r) 41(r),46(r),76(r),35(r) 21. LP ( 3) F 4 1.95881 -0.47276 34(r),32(r),39(r),38(r) 36(r),42(r),56(r),33(r) 35(r) 22. LP ( 4) F 4 1.49459 -0.51081 34(r),32(r),36(r),35(r) 33(r),42(r),65(g),85(r) 38(r),39(r),43(r),40(r) ------ non-Lewis ---------------------------------- 65. RY ( 1) F 4 0.00103 2.21962 66. RY ( 2) F 4 0.00073 1.49081 67. RY ( 3) F 4 0.00038 1.47894 68. RY ( 4) F 4 0.00020 2.66728 69. RY ( 5) F 4 0.00015 2.03432 70. RY ( 6) F 4 0.00007 1.64590 71. RY ( 7) F 4 0.00004 1.79049 72. RY ( 8) F 4 0.00003 1.96387 73. RY ( 9) F 4 0.00002 2.14236 74. RY (10) F 4 0.00000 1.76735 ------------------------------- Total Lewis 9.41435 ( 99.9719%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00264 ( 0.0281%) ------------------------------- Total unit 3 9.41700 (100.0000%) Charge unit 3 -0.41700 $CHOOSE LONE 1 1 2 4 3 3 4 4 5 3 6 3 END BOND S 1 3 S 1 5 S 1 6 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C4v symmetry, 8 symmetry operator(s), 8 unique atom permutation(s) 4 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 3 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 4/4 0.09730778 4 4 0 34 0 1.000 0.632 2 8/40 0.09181025 5 66 0 8 0 0.349 0.175 3 8/48 0.09181025 1 16 0 0 0 0.000 0.000 QPNRT(8/48): D(0)=0.12464082; D(w)=0.09181025; dbmax=0.000; dbrms=0.000 Timing(sec): search=0.46; Gram matrix=0.04; minimize=0.00; other=0.12 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 ---- --- --- --- --- --- --- 1. Cl 1 1 1 0 0 1 2. F 1 3 0 0 0 0 3. F 1 0 3 0 0 0 4. F 0 0 0 4 0 0 5. F 0 0 0 0 4 0 6. F 1 0 0 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 16.27 2 16.27 (Cl 1- F 2), Cl 1- F 4, Cl 1- F 5, (Cl 1- F 6), F 2, ( F 4), ( F 5), F 6 3 16.27 (Cl 1- F 2), Cl 1- F 5, F 2, ( F 5) 4 16.27 Cl 1- F 4, (Cl 1- F 6), ( F 4), F 6 5 8.73 (Cl 1- F 3), Cl 1- F 4, Cl 1- F 5, (Cl 1- F 6), F 3, ( F 4), ( F 5), F 6 6 8.73 (Cl 1- F 3), Cl 1- F 4, F 3, ( F 4) 7 8.73 (Cl 1- F 2), (Cl 1- F 3), Cl 1- F 4, Cl 1- F 5, F 2, F 3, ( F 4), ( F 5) 8 8.73 (Cl 1- F 3), Cl 1- F 5, F 3, ( F 5) others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 ---- ------ ------ ------ ------ ------ ------ 1. Cl t 1.0000 0.5873 0.6509 0.5873 0.5873 0.5873 c --- 0.3627 0.4903 0.3627 0.3627 0.3627 i --- 0.2246 0.1606 0.2246 0.2246 0.2246 2. F t 0.5873 3.4127 0.0000 0.0000 0.0000 0.0000 c 0.3627 --- 0.0000 0.0000 0.0000 0.0000 i 0.2246 --- 0.0000 0.0000 0.0000 0.0000 3. F t 0.6509 0.0000 3.3491 0.0000 0.0000 0.0000 c 0.4903 0.0000 --- 0.0000 0.0000 0.0000 i 0.1606 0.0000 --- 0.0000 0.0000 0.0000 4. F t 0.5873 0.0000 0.0000 3.4127 0.0000 0.0000 c 0.3627 0.0000 0.0000 --- 0.0000 0.0000 i 0.2246 0.0000 0.0000 --- 0.0000 0.0000 5. F t 0.5873 0.0000 0.0000 0.0000 3.4127 0.0000 c 0.3627 0.0000 0.0000 0.0000 --- 0.0000 i 0.2246 0.0000 0.0000 0.0000 --- 0.0000 6. F t 0.5873 0.0000 0.0000 0.0000 0.0000 3.4127 c 0.3627 0.0000 0.0000 0.0000 0.0000 --- i 0.2246 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. Cl 3.0000 1.9410 1.0590 8.0000 2. F 0.5873 0.3627 0.2246 8.0000 3. F 0.6509 0.4903 0.1606 8.0000 4. F 0.5873 0.3627 0.2246 8.0000 5. F 0.5873 0.3627 0.2246 8.0000 6. F 0.5873 0.3627 0.2246 8.0000 $NRTSTR STR ! Wgt=16.27%; rhoNL=1.45932; D(0)=0.12464 LONE 1 1 2 3 3 3 4 4 5 4 6 3 END BOND S 1 2 S 1 3 S 1 6 END END STR ! Wgt=16.27%; rhoNL=1.45932; D(0)=0.12464 LONE 1 1 2 4 3 3 4 3 5 3 6 4 END BOND S 1 3 S 1 4 S 1 5 END END STR ! Wgt=16.27%; rhoNL=1.45932; D(0)=0.12464 LONE 1 1 2 4 3 3 4 4 5 3 6 3 END BOND S 1 3 S 1 5 S 1 6 END END STR ! Wgt=16.27%; rhoNL=1.45932; D(0)=0.12464 LONE 1 1 2 3 3 3 4 3 5 4 6 4 END BOND S 1 2 S 1 3 S 1 4 END END STR ! Wgt=8.73%; rhoNL=1.60085; D(0)=0.13054 LONE 1 1 2 3 3 4 4 3 5 3 6 4 END BOND S 1 2 S 1 4 S 1 5 END END STR ! Wgt=8.73%; rhoNL=1.60085; D(0)=0.13054 LONE 1 1 2 3 3 4 4 3 5 4 6 3 END BOND S 1 2 S 1 4 S 1 6 END END STR ! Wgt=8.73%; rhoNL=1.60085; D(0)=0.13054 LONE 1 1 2 4 3 4 4 3 5 3 6 3 END BOND S 1 4 S 1 5 S 1 6 END END STR ! Wgt=8.73%; rhoNL=1.60085; D(0)=0.13054 LONE 1 1 2 3 3 4 4 4 5 3 6 3 END BOND S 1 2 S 1 5 S 1 6 END END $END NBO analysis completed in 1.16 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 51151627 words (390.26 MB) Maximum scratch memory used by G16NBO was 22067 words (0.17 MB) Opening RunExU unformatted file "/scratch/webmo-13362/456308/Gau-15499.EUF" Read unf file /scratch/webmo-13362/456308/Gau-15499.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title ClF5 NAtoms= 6 NBasis= 94 NBsUse= 94 ICharg= 0 Multip= 1 NE= 62 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= 6 LenBuf= 2048 NRI=1 N= 6 Recovered energy= -958.983663591 dipole= -0.000000000000 -0.000000000000 0.327379886418 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\Cl1F5\ZDANOVSKAIA\13-Feb-2020\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \ClF5\\0,1\Cl\F,1,1.698629574\F,1,1.653337,2,85.59987178\F,1,1.6986295 74,2,89.66274641,3,-85.6127901,0\F,1,1.698629574,3,85.59987178,2,180., 0\F,1,1.698629574,2,89.66274641,3,85.6127901,0\\Version=ES64L-G16RevC. 01\State=1-A1\HF=-958.9836636\RMSD=4.280e-09\Dipole=-0.326415,0.,-0.02 5117\Quadrupole=2.2552091,-1.1376491,-1.11756,0.,0.2610738,0.\PG=C04V [C4(F1Cl1),2SGV(F2)]\\@ The archive entry for this job was punched. Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 0 minutes 20.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 13 08:43:48 2020.