Entering Link 1 = C:\G09W\l1.exe PID= 5904. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 02-Feb-2012 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\ja2209\COMPLABS\Module 2\MINIPROJECT\6-31+G(d)\631_MO_ Cl_ja2209.chk -------------------------------------------------- # b3lyp/6-31+g(d) pop=(nbo,full) geom=connectivity -------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.70817 0.81593 0. N -0.70817 -0.41607 0. N -0.70817 2.04793 0. Cl 0.8748 -1.00792 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.708173 0.815933 0.000000 2 7 0 -0.708173 -0.416067 0.000000 3 7 0 -0.708173 2.047933 0.000000 4 17 0 0.874803 -1.007917 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.232000 0.000000 3 N 1.232000 2.464000 0.000000 4 Cl 2.415003 1.690000 3.441516 0.000000 Stoichiometry ClN3 Framework group CS[SG(ClN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.708173 0.815933 0.000000 2 7 0 -0.708173 -0.416067 0.000000 3 7 0 -0.708173 2.047933 0.000000 4 17 0 0.874803 -1.007917 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6092437 3.6304449 3.2857734 Standard basis: 6-31+G(d) (6D, 7F) There are 59 symmetry adapted basis functions of A' symmetry. There are 21 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 134.2517829215 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 59 21 NBsUse= 80 1.00D-06 NBFU= 59 21 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.83D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6219040. SCF Done: E(RB3LYP) = -624.321957167 A.U. after 13 cycles Convg = 0.3042D-08 -V/T = 2.0051 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.61363 -14.55266 -14.47068 -14.47028 -9.52746 Alpha occ. eigenvalues -- -7.29469 -7.28014 -7.27996 -1.16346 -1.01782 Alpha occ. eigenvalues -- -0.87323 -0.59962 -0.53949 -0.53578 -0.49529 Alpha occ. eigenvalues -- -0.39279 -0.38585 -0.33728 -0.28667 Alpha virt. eigenvalues -- -0.13200 -0.05307 -0.02546 0.01746 0.05495 Alpha virt. eigenvalues -- 0.06435 0.07115 0.09356 0.10319 0.11384 Alpha virt. eigenvalues -- 0.12167 0.14313 0.15243 0.16150 0.17857 Alpha virt. eigenvalues -- 0.20056 0.23800 0.24841 0.29879 0.34957 Alpha virt. eigenvalues -- 0.52782 0.54664 0.57926 0.57956 0.61223 Alpha virt. eigenvalues -- 0.70926 0.73240 0.79164 0.82187 0.82940 Alpha virt. eigenvalues -- 0.82959 0.85308 0.89594 0.90630 0.94221 Alpha virt. eigenvalues -- 0.98100 0.99130 1.05829 1.11174 1.24522 Alpha virt. eigenvalues -- 1.32798 1.39069 1.41160 1.43052 1.48214 Alpha virt. eigenvalues -- 1.53079 1.70382 1.83396 1.94500 1.99494 Alpha virt. eigenvalues -- 2.00484 2.23413 2.39343 2.68273 2.77729 Alpha virt. eigenvalues -- 2.80904 3.16178 3.69454 3.85618 4.20405 Alpha virt. eigenvalues -- 4.29254 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.61363 -14.55266 -14.47068 -14.47028 -9.52746 1 1 N 1S -0.00001 0.99265 -0.00356 -0.00332 -0.00003 2 2S -0.00004 0.03447 0.00029 0.00025 -0.00024 3 2PX -0.00002 -0.00007 -0.00001 -0.00002 -0.00006 4 2PY 0.00003 -0.00035 0.00002 -0.00004 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00005 0.00544 -0.00133 -0.00083 0.00229 7 3PX 0.00001 0.00004 0.00004 0.00029 0.00113 8 3PY -0.00039 0.00051 -0.00159 0.00058 -0.00327 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00050 -0.00527 0.00498 0.00298 -0.00223 11 4PX -0.00004 -0.00007 -0.00011 -0.00019 -0.00311 12 4PY -0.00054 -0.00216 0.01591 -0.01145 0.00100 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 -0.00847 0.00016 0.00012 0.00007 15 5YY -0.00002 -0.00796 -0.00179 -0.00156 0.00012 16 5ZZ -0.00003 -0.00849 0.00016 0.00013 -0.00018 17 5XY -0.00001 0.00000 0.00000 0.00007 -0.00013 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 N 1S 0.00000 0.00322 -0.00370 0.99277 0.00010 21 2S 0.00009 0.00029 0.00013 0.03456 0.00073 22 2PX 0.00005 -0.00001 0.00001 0.00137 -0.00012 23 2PY -0.00002 0.00014 0.00047 0.00208 -0.00001 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00029 -0.00006 -0.00093 0.00450 -0.00437 26 3PX 0.00000 0.00014 -0.00009 -0.00107 -0.00115 27 3PY -0.00012 -0.00029 0.00011 -0.00019 -0.00184 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S -0.00058 -0.00144 0.01894 -0.01863 0.00822 30 4PX -0.00004 -0.00029 0.00008 0.00003 0.00541 31 4PY -0.00005 0.00016 0.00375 -0.00347 -0.00021 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00009 0.00002 0.00004 -0.00831 -0.00047 34 5YY 0.00001 -0.00031 0.00070 -0.00734 0.00005 35 5ZZ 0.00001 -0.00001 0.00006 -0.00821 0.00052 36 5XY 0.00004 0.00000 0.00001 0.00003 0.00025 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 N 1S 0.00000 0.00351 0.99286 0.00378 -0.00001 40 2S -0.00001 0.00035 0.03402 0.00032 -0.00002 41 2PX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 42 2PY -0.00001 -0.00019 -0.00243 -0.00045 -0.00003 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 3S 0.00029 -0.00111 0.00548 -0.00015 0.00174 45 3PX -0.00001 0.00001 0.00000 -0.00010 -0.00027 46 3PY -0.00015 0.00043 -0.00019 -0.00029 -0.00050 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 4S 0.00095 0.00507 -0.02440 0.01387 -0.00137 49 4PX 0.00003 0.00000 0.00003 0.00004 0.00071 50 4PY -0.00021 -0.00121 0.00528 -0.00280 0.00049 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XX 0.00000 0.00004 -0.00817 -0.00003 -0.00001 53 5YY 0.00002 -0.00008 -0.00707 0.00055 -0.00006 54 5ZZ 0.00000 0.00004 -0.00814 -0.00003 -0.00001 55 5XY 0.00000 0.00000 0.00000 0.00006 0.00009 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.99600 0.00000 0.00000 0.00000 -0.28463 59 2S 0.01515 0.00000 0.00001 -0.00001 1.02263 60 2PX -0.00005 -0.00001 0.00000 0.00005 -0.00657 61 2PY 0.00002 0.00001 0.00000 -0.00002 0.00289 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S -0.02109 0.00010 0.00001 -0.00016 0.07489 64 3PX -0.00001 0.00007 -0.00004 -0.00023 -0.00146 65 3PY 0.00000 -0.00004 0.00001 0.00010 0.00069 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 4S 0.00193 -0.00011 -0.00002 0.00031 -0.02070 68 4PX 0.00000 0.00004 -0.00005 -0.00011 0.00168 69 4PY 0.00000 -0.00005 0.00002 0.00010 -0.00066 70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 5S -0.00017 0.00085 0.00001 0.00088 0.00142 72 5PX -0.00004 -0.00032 0.00002 -0.00041 0.00070 73 5PY 0.00002 0.00022 0.00005 0.00009 0.00035 74 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 6XX 0.00755 -0.00007 0.00004 0.00025 -0.01486 76 6YY 0.00753 -0.00006 0.00001 0.00007 -0.01570 77 6ZZ 0.00753 -0.00002 0.00002 0.00002 -0.01588 78 6XY -0.00001 0.00005 0.00000 -0.00015 -0.00053 79 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.29469 -7.28014 -7.27996 -1.16346 -1.01782 1 1 N 1S 0.00000 0.00000 -0.00002 -0.17508 -0.05238 2 2S 0.00028 0.00000 -0.00021 0.37674 0.11641 3 2PX -0.00002 0.00000 0.00014 0.00808 -0.01662 4 2PY -0.00001 0.00000 -0.00016 -0.04995 0.32932 5 2PZ 0.00000 -0.00010 0.00000 0.00000 0.00000 6 3S -0.00293 0.00000 0.00288 0.27635 0.10285 7 3PX -0.00189 0.00000 0.00045 0.00564 -0.00101 8 3PY 0.00556 0.00000 -0.00106 -0.00002 -0.04715 9 3PZ 0.00000 0.00050 0.00000 0.00000 0.00000 10 4S 0.00120 0.00000 0.01478 -0.22528 -0.06648 11 4PX 0.00248 0.00000 0.00515 -0.00449 -0.00739 12 4PY 0.00734 0.00000 -0.04523 0.16262 -0.45627 13 4PZ 0.00000 -0.00092 0.00000 0.00000 0.00000 14 5XX -0.00023 0.00000 0.00011 -0.01739 -0.00404 15 5YY -0.00027 0.00000 0.00019 0.02013 0.00043 16 5ZZ 0.00002 0.00000 -0.00009 -0.02023 -0.00389 17 5XY 0.00022 0.00000 -0.00025 -0.00205 0.00276 18 5XZ 0.00000 0.00015 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 20 2 N 1S -0.00024 0.00000 0.00008 -0.12128 0.11260 21 2S -0.00184 0.00000 0.00031 0.24864 -0.23572 22 2PX 0.00026 0.00000 0.00003 0.04296 -0.07416 23 2PY -0.00003 0.00000 0.00011 0.14220 -0.06287 24 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 25 3S 0.00889 0.00000 -0.00272 0.21368 -0.32024 26 3PX 0.00402 0.00000 -0.00018 0.02994 -0.04190 27 3PY 0.00232 0.00000 -0.00211 0.02853 -0.05986 28 3PZ 0.00000 0.00022 0.00000 0.00000 0.00000 29 4S 0.00060 0.00000 -0.06910 0.20048 -0.51036 30 4PX -0.00637 0.00000 -0.00471 -0.03621 0.01385 31 4PY 0.00366 0.00000 -0.01196 0.08027 -0.09782 32 4PZ 0.00000 0.00037 0.00000 0.00000 0.00000 33 5XX 0.00150 0.00000 0.00004 -0.00472 -0.00284 34 5YY -0.00024 0.00000 0.00006 0.01448 0.00126 35 5ZZ -0.00124 0.00000 0.00030 -0.01695 0.01515 36 5XY -0.00081 0.00000 -0.00046 0.00138 0.00152 37 5XZ 0.00000 -0.00034 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00007 0.00000 0.00000 0.00000 39 3 N 1S -0.00002 0.00000 -0.00003 -0.07686 -0.13399 40 2S -0.00004 0.00000 -0.00005 0.16244 0.28951 41 2PX -0.00003 0.00000 0.00000 0.00084 -0.00162 42 2PY 0.00003 0.00000 0.00008 -0.11421 -0.17220 43 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 44 3S -0.00253 0.00000 0.00066 0.09502 0.30907 45 3PX 0.00063 0.00000 -0.00016 0.00037 -0.00055 46 3PY 0.00119 0.00000 0.00030 -0.01656 -0.08080 47 3PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 48 4S -0.01052 0.00000 0.04931 -0.12586 0.58023 49 4PX -0.00083 0.00000 -0.00258 -0.00002 0.00123 50 4PY 0.00224 0.00000 -0.00942 0.02184 -0.10837 51 4PZ 0.00000 0.00002 0.00000 0.00000 0.00000 52 5XX -0.00006 0.00000 -0.00006 -0.00820 -0.01434 53 5YY 0.00000 0.00000 -0.00023 0.01504 0.01513 54 5ZZ -0.00003 0.00000 -0.00006 -0.00933 -0.01632 55 5XY -0.00013 0.00000 0.00002 -0.00021 0.00100 56 5XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00005 0.00000 0.00000 0.00000 58 4 Cl 1S -0.00217 0.00000 0.00008 0.01368 -0.02837 59 2S 0.00786 0.00000 -0.00031 -0.06139 0.12786 60 2PX 0.91975 0.00000 0.36693 0.02296 -0.03473 61 2PY -0.36659 0.00000 0.92046 -0.01388 0.01616 62 2PZ 0.00000 0.99097 0.00000 0.00000 0.00000 63 3S -0.00010 0.00000 0.00003 0.11455 -0.24743 64 3PX 0.03004 0.00000 0.01079 -0.04931 0.07803 65 3PY -0.01212 0.00000 0.02745 0.03021 -0.03566 66 3PZ 0.00000 0.02912 0.00000 0.00000 0.00000 67 4S 0.00052 0.00000 0.00114 0.01884 -0.06722 68 4PX -0.01078 0.00000 -0.00446 0.00731 -0.00836 69 4PY 0.00435 0.00000 -0.01122 -0.00178 -0.00055 70 4PZ 0.00000 -0.01092 0.00000 0.00000 0.00000 71 5S 0.00749 0.00000 0.00318 0.09026 -0.00437 72 5PX 0.00101 0.00000 0.00014 -0.03762 0.00613 73 5PY -0.00078 0.00000 0.00379 0.02182 0.00205 74 5PZ 0.00000 0.00395 0.00000 0.00000 0.00000 75 6XX -0.00193 0.00000 -0.00033 0.01184 -0.01720 76 6YY -0.00015 0.00000 0.00031 -0.00046 0.00563 77 6ZZ 0.00015 0.00000 0.00004 -0.00743 0.01262 78 6XY 0.00106 0.00000 -0.00039 -0.01250 0.01548 79 6XZ 0.00000 -0.00046 0.00000 0.00000 0.00000 80 6YZ 0.00000 0.00022 0.00000 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.87323 -0.59962 -0.53949 -0.53578 -0.49529 1 1 N 1S 0.04704 -0.06899 -0.03339 0.00000 0.05435 2 2S -0.10901 0.16476 0.07485 0.00000 -0.13177 3 2PX 0.03642 -0.08585 0.43584 0.00000 0.09424 4 2PY 0.23183 -0.10981 0.00248 0.00000 -0.26137 5 2PZ 0.00000 0.00000 0.00000 0.47693 0.00000 6 3S -0.11557 0.25848 0.13557 0.00000 -0.24685 7 3PX 0.01135 -0.02953 0.23949 0.00000 0.05599 8 3PY 0.00169 -0.04111 -0.01156 0.00000 -0.11218 9 3PZ 0.00000 0.00000 0.00000 0.24027 0.00000 10 4S 0.18879 -0.34723 -0.12924 0.00000 0.24862 11 4PX 0.00571 -0.00486 0.00795 0.00000 0.00626 12 4PY -0.31710 0.19441 0.11884 0.00000 -0.05638 13 4PZ 0.00000 0.00000 0.00000 0.01929 0.00000 14 5XX 0.00538 -0.00229 0.00096 0.00000 0.00089 15 5YY 0.00088 -0.01852 -0.01337 0.00000 0.01971 16 5ZZ 0.00328 -0.00290 -0.00383 0.00000 0.00084 17 5XY -0.00542 0.00522 -0.00399 0.00000 0.00309 18 5XZ 0.00000 0.00000 0.00000 0.00175 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00643 0.00000 20 2 N 1S 0.02665 0.10101 0.06283 0.00000 0.00669 21 2S -0.06246 -0.21913 -0.14159 0.00000 -0.01325 22 2PX 0.12391 -0.15760 0.25707 0.00000 -0.00528 23 2PY -0.20291 0.26548 0.11438 0.00000 0.17138 24 2PZ 0.00000 0.00000 0.00000 0.31892 0.00000 25 3S -0.06055 -0.39237 -0.21832 0.00000 -0.03606 26 3PX 0.04565 -0.09652 0.10920 0.00000 -0.00746 27 3PY -0.06996 0.09136 0.05603 0.00000 0.08165 28 3PZ 0.00000 0.00000 0.00000 0.16072 0.00000 29 4S -0.49052 0.42767 0.20178 0.00000 -0.19589 30 4PX -0.01021 0.01130 -0.00410 0.00000 0.00079 31 4PY -0.10037 0.10591 0.05470 0.00000 -0.05601 32 4PZ 0.00000 0.00000 0.00000 -0.00748 0.00000 33 5XX 0.02487 -0.01810 0.01263 0.00000 -0.00635 34 5YY -0.01954 0.02748 0.00524 0.00000 0.00079 35 5ZZ 0.00375 0.00364 -0.00393 0.00000 -0.00354 36 5XY -0.00697 0.00815 0.03599 0.00000 0.01371 37 5XZ 0.00000 0.00000 0.00000 0.01565 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.02934 0.00000 39 3 N 1S -0.05765 0.06137 0.04253 0.00000 -0.13883 40 2S 0.12647 -0.13622 -0.09372 0.00000 0.30302 41 2PX 0.00695 -0.03209 0.21615 0.00000 0.05814 42 2PY -0.05297 -0.05237 -0.07776 0.00000 0.40833 43 2PZ 0.00000 0.00000 0.00000 0.23828 0.00000 44 3S 0.16534 -0.20495 -0.14815 0.00000 0.54796 45 3PX 0.00157 -0.01595 0.08590 0.00000 0.02550 46 3PY -0.03738 -0.00690 -0.02313 0.00000 0.12662 47 3PZ 0.00000 0.00000 0.00000 0.09973 0.00000 48 4S 0.30514 -0.08086 -0.09410 0.00000 0.00098 49 4PX -0.00042 0.00201 0.00715 0.00000 0.00064 50 4PY -0.04910 -0.00570 0.00729 0.00000 0.03862 51 4PZ 0.00000 0.00000 0.00000 0.00177 0.00000 52 5XX -0.00543 0.00169 -0.00015 0.00000 0.00494 53 5YY -0.00005 0.01335 0.01140 0.00000 -0.03878 54 5ZZ -0.00623 0.00256 0.00062 0.00000 0.00210 55 5XY -0.00193 0.00548 -0.02574 0.00000 -0.00564 56 5XZ 0.00000 0.00000 0.00000 0.00006 0.00000 57 5YZ 0.00000 0.00000 0.00000 -0.02849 0.00000 58 4 Cl 1S 0.07084 0.03741 -0.00688 0.00000 0.00428 59 2S -0.31766 -0.16980 0.03050 0.00000 -0.02036 60 2PX 0.02859 -0.15262 0.01317 0.00000 -0.05732 61 2PY -0.00754 0.03577 -0.07205 0.00000 -0.01617 62 2PZ 0.00000 0.00000 0.00000 -0.05801 0.00000 63 3S 0.64796 0.36269 -0.06954 0.00000 0.04059 64 3PX -0.07172 0.37540 -0.03408 0.00000 0.14613 65 3PY 0.02008 -0.08761 0.18106 0.00000 0.04007 66 3PZ 0.00000 0.00000 0.00000 0.14494 0.00000 67 4S 0.24038 0.25555 -0.03309 0.00000 0.04539 68 4PX 0.00072 0.06157 -0.00840 0.00000 0.03889 69 4PY -0.00016 -0.00318 0.06366 0.00000 0.01948 70 4PZ 0.00000 0.00000 0.00000 0.05124 0.00000 71 5S -0.00727 -0.00699 -0.00334 0.00000 -0.00784 72 5PX 0.00044 0.01293 0.00291 0.00000 0.00831 73 5PY -0.00255 -0.00732 -0.00175 0.00000 -0.00086 74 5PZ 0.00000 0.00000 0.00000 0.00529 0.00000 75 6XX 0.01532 -0.05266 -0.00532 0.00000 -0.01803 76 6YY -0.01315 0.01126 0.01606 0.00000 0.00815 77 6ZZ -0.01625 0.01281 -0.00527 0.00000 0.00262 78 6XY -0.01142 0.01916 -0.02066 0.00000 -0.00167 79 6XZ 0.00000 0.00000 0.00000 -0.02079 0.00000 80 6YZ 0.00000 0.00000 0.00000 0.01122 0.00000 16 17 18 19 20 O O O O V Eigenvalues -- -0.39279 -0.38585 -0.33728 -0.28667 -0.13200 1 1 N 1S 0.00000 -0.00029 0.03093 0.00000 -0.01426 2 2S 0.00000 -0.00382 -0.08355 0.00000 0.03214 3 2PX 0.00000 -0.24509 0.02848 0.00000 -0.37448 4 2PY 0.00000 -0.00983 0.11777 0.00000 -0.04110 5 2PZ -0.18722 0.00000 0.00000 -0.04897 0.00000 6 3S 0.00000 -0.00539 -0.15076 0.00000 0.10951 7 3PX 0.00000 -0.13891 0.02918 0.00000 -0.28852 8 3PY 0.00000 0.00347 0.04508 0.00000 -0.03378 9 3PZ -0.11805 0.00000 0.00000 -0.02574 0.00000 10 4S 0.00000 -0.06861 0.18218 0.00000 0.05157 11 4PX 0.00000 -0.02167 0.00799 0.00000 -0.11943 12 4PY 0.00000 0.27319 -0.04920 0.00000 -0.04330 13 4PZ -0.00097 0.00000 0.00000 0.00316 0.00000 14 5XX 0.00000 0.00404 0.00323 0.00000 0.00555 15 5YY 0.00000 -0.00590 0.00756 0.00000 -0.01410 16 5ZZ 0.00000 -0.00258 -0.00048 0.00000 0.00084 17 5XY 0.00000 -0.03277 0.02224 0.00000 0.03548 18 5XZ 0.00236 0.00000 0.00000 0.00165 0.00000 19 5YZ -0.02494 0.00000 0.00000 0.04959 0.00000 20 2 N 1S 0.00000 0.04501 -0.06886 0.00000 0.06324 21 2S 0.00000 -0.10365 0.14772 0.00000 -0.13750 22 2PX 0.00000 0.22633 -0.26310 0.00000 -0.10621 23 2PY 0.00000 0.08845 -0.17650 0.00000 0.09277 24 2PZ 0.19367 0.00000 0.00000 -0.41154 0.00000 25 3S 0.00000 -0.16038 0.30946 0.00000 -0.43116 26 3PX 0.00000 0.14307 -0.16286 0.00000 -0.14462 27 3PY 0.00000 0.07389 -0.07275 0.00000 0.06732 28 3PZ 0.14606 0.00000 0.00000 -0.29212 0.00000 29 4S 0.00000 0.36493 -0.08134 0.00000 -0.39832 30 4PX 0.00000 0.00891 -0.02345 0.00000 -0.05392 31 4PY 0.00000 0.09471 -0.07237 0.00000 0.04978 32 4PZ 0.00010 0.00000 0.00000 -0.06616 0.00000 33 5XX 0.00000 0.02397 -0.00591 0.00000 0.01113 34 5YY 0.00000 -0.00556 -0.02130 0.00000 0.01123 35 5ZZ 0.00000 -0.00529 0.00587 0.00000 0.00152 36 5XY 0.00000 0.00503 -0.00186 0.00000 -0.02914 37 5XZ 0.02261 0.00000 0.00000 -0.00641 0.00000 38 5YZ -0.00713 0.00000 0.00000 -0.01997 0.00000 39 3 N 1S 0.00000 -0.00051 0.00302 0.00000 0.00585 40 2S 0.00000 0.00170 -0.00559 0.00000 -0.01767 41 2PX 0.00000 -0.33161 0.15387 0.00000 0.44800 42 2PY 0.00000 0.01826 -0.06816 0.00000 0.04344 43 2PZ -0.26434 0.00000 0.00000 0.40854 0.00000 44 3S 0.00000 -0.00411 -0.00705 0.00000 -0.02377 45 3PX 0.00000 -0.19258 0.09617 0.00000 0.35731 46 3PY 0.00000 0.01074 -0.03800 0.00000 0.02543 47 3PZ -0.14589 0.00000 0.00000 0.27188 0.00000 48 4S 0.00000 -0.31663 -0.03123 0.00000 0.03570 49 4PX 0.00000 -0.01138 0.01226 0.00000 0.16104 50 4PY 0.00000 0.06362 0.00872 0.00000 0.00288 51 4PZ -0.01916 0.00000 0.00000 0.05327 0.00000 52 5XX 0.00000 0.00084 -0.00115 0.00000 0.00119 53 5YY 0.00000 0.00018 0.00077 0.00000 0.00086 54 5ZZ 0.00000 0.00060 -0.00169 0.00000 0.00043 55 5XY 0.00000 0.02503 -0.00764 0.00000 0.00269 56 5XZ 0.00015 0.00000 0.00000 0.00036 0.00000 57 5YZ 0.01846 0.00000 0.00000 -0.01423 0.00000 58 4 Cl 1S 0.00000 -0.00029 -0.00238 0.00000 0.01498 59 2S 0.00000 0.00214 0.00862 0.00000 -0.06710 60 2PX 0.00000 0.03597 -0.14556 0.00000 0.14153 61 2PY 0.00000 -0.19687 -0.18543 0.00000 -0.06332 62 2PZ -0.23533 0.00000 0.00000 -0.16027 0.00000 63 3S 0.00000 -0.00175 -0.03003 0.00000 0.16173 64 3PX 0.00000 -0.09544 0.38292 0.00000 -0.38737 65 3PY 0.00000 0.50985 0.48352 0.00000 0.17339 66 3PZ 0.60721 0.00000 0.00000 0.42321 0.00000 67 4S 0.00000 -0.01007 0.00798 0.00000 0.26328 68 4PX 0.00000 -0.02396 0.16972 0.00000 -0.34726 69 4PY 0.00000 0.23152 0.24961 0.00000 0.14298 70 4PZ 0.27627 0.00000 0.00000 0.23740 0.00000 71 5S 0.00000 -0.01625 -0.00196 0.00000 0.16963 72 5PX 0.00000 0.00214 0.02792 0.00000 -0.14747 73 5PY 0.00000 0.00809 0.03577 0.00000 0.07220 74 5PZ 0.02325 0.00000 0.00000 0.04654 0.00000 75 6XX 0.00000 0.00213 -0.00300 0.00000 -0.03383 76 6YY 0.00000 0.00925 -0.00199 0.00000 0.00366 77 6ZZ 0.00000 -0.00561 0.00194 0.00000 0.01888 78 6XY 0.00000 -0.02493 0.01098 0.00000 0.02444 79 6XZ -0.02607 0.00000 0.00000 0.02575 0.00000 80 6YZ 0.01091 0.00000 0.00000 -0.00864 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- -0.05307 -0.02546 0.01746 0.05495 0.06435 1 1 N 1S 0.00000 -0.02230 -0.00764 0.01822 0.00000 2 2S 0.00000 0.02895 0.00817 -0.04210 0.00000 3 2PX 0.00000 0.27208 -0.15316 -0.00628 0.00000 4 2PY 0.00000 -0.02783 0.00389 -0.02209 0.00000 5 2PZ 0.51661 0.00000 0.00000 0.00000 -0.04699 6 3S 0.00000 0.25585 0.04072 -0.08694 0.00000 7 3PX 0.00000 0.28337 -0.14527 -0.02174 0.00000 8 3PY 0.00000 -0.12855 -0.05434 0.09350 0.00000 9 3PZ 0.46739 0.00000 0.00000 0.00000 -0.04408 10 4S 0.00000 0.81318 0.92677 -2.71485 0.00000 11 4PX 0.00000 0.25735 -0.15115 0.73934 0.00000 12 4PY 0.00000 0.39878 0.27805 -6.63009 0.00000 13 4PZ 0.38786 0.00000 0.00000 0.00000 0.11367 14 5XX 0.00000 0.01722 0.01145 -0.01213 0.00000 15 5YY 0.00000 -0.03967 -0.02839 0.03422 0.00000 16 5ZZ 0.00000 0.01139 0.01413 -0.01548 0.00000 17 5XY 0.00000 0.00370 -0.00761 0.00368 0.00000 18 5XZ 0.00225 0.00000 0.00000 0.00000 0.00167 19 5YZ -0.00452 0.00000 0.00000 0.00000 -0.00123 20 2 N 1S 0.00000 0.06860 0.01069 0.00485 0.00000 21 2S 0.00000 -0.16653 -0.03830 -0.00581 0.00000 22 2PX 0.00000 -0.34631 0.21380 -0.07986 0.00000 23 2PY 0.00000 -0.03298 -0.08263 0.13606 0.00000 24 2PZ -0.38353 0.00000 0.00000 0.00000 -0.06836 25 3S 0.00000 -0.68279 -0.05779 -0.02852 0.00000 26 3PX 0.00000 -0.42195 0.24243 -0.11784 0.00000 27 3PY 0.00000 -0.06168 -0.10279 0.14580 0.00000 28 3PZ -0.36305 0.00000 0.00000 0.00000 -0.06101 29 4S 0.00000 -0.91326 -0.60715 -8.22619 0.00000 30 4PX 0.00000 -0.59947 -0.27998 -0.61691 0.00000 31 4PY 0.00000 0.17666 0.02291 -1.33484 0.00000 32 4PZ -0.34610 0.00000 0.00000 0.00000 -0.11125 33 5XX 0.00000 -0.01053 0.00123 0.00056 0.00000 34 5YY 0.00000 0.01538 -0.00087 -0.00326 0.00000 35 5ZZ 0.00000 0.01417 0.00296 0.00145 0.00000 36 5XY 0.00000 0.00792 -0.00172 0.00864 0.00000 37 5XZ -0.01415 0.00000 0.00000 0.00000 -0.00921 38 5YZ 0.02144 0.00000 0.00000 0.00000 -0.00189 39 3 N 1S 0.00000 0.03138 0.03594 -0.05408 0.00000 40 2S 0.00000 -0.08326 -0.08674 0.12816 0.00000 41 2PX 0.00000 -0.21230 0.06642 -0.00387 0.00000 42 2PY 0.00000 0.10016 0.04342 -0.02582 0.00000 43 2PZ -0.39820 0.00000 0.00000 0.00000 -0.09550 44 3S 0.00000 -0.17398 -0.26405 0.39515 0.00000 45 3PX 0.00000 -0.18955 0.06362 -0.01903 0.00000 46 3PY 0.00000 0.04147 -0.02169 0.04878 0.00000 47 3PZ -0.34810 0.00000 0.00000 0.00000 -0.12642 48 4S 0.00000 -0.76483 -0.42743 9.64930 0.00000 49 4PX 0.00000 -0.22818 0.17011 -0.22419 0.00000 50 4PY 0.00000 0.26868 0.26412 -2.74758 0.00000 51 4PZ -0.32399 0.00000 0.00000 0.00000 0.26774 52 5XX 0.00000 0.00587 0.00885 -0.00964 0.00000 53 5YY 0.00000 0.00616 0.01060 -0.02264 0.00000 54 5ZZ 0.00000 0.00502 0.00772 -0.00996 0.00000 55 5XY 0.00000 -0.00924 0.00800 -0.00017 0.00000 56 5XZ 0.00015 0.00000 0.00000 0.00000 0.00202 57 5YZ -0.01549 0.00000 0.00000 0.00000 0.00638 58 4 Cl 1S 0.00000 0.00645 -0.02316 -0.00460 0.00000 59 2S 0.00000 -0.04076 0.10655 0.01468 0.00000 60 2PX 0.00000 0.09214 -0.00811 0.03070 0.00000 61 2PY 0.00000 -0.02291 0.01311 -0.06535 0.00000 62 2PZ -0.04268 0.00000 0.00000 0.00000 0.07678 63 3S 0.00000 0.04084 -0.25490 -0.06821 0.00000 64 3PX 0.00000 -0.24484 0.03074 -0.07885 0.00000 65 3PY 0.00000 0.05966 -0.04004 0.17672 0.00000 66 3PZ 0.11631 0.00000 0.00000 0.00000 -0.20533 67 4S 0.00000 0.35129 -0.64628 -0.00090 0.00000 68 4PX 0.00000 -0.48378 -0.00559 -0.22511 0.00000 69 4PY 0.00000 0.16840 -0.02861 0.29117 0.00000 70 4PZ 0.11002 0.00000 0.00000 0.00000 -0.37901 71 5S 0.00000 1.29099 1.67568 1.00812 0.00000 72 5PX 0.00000 -0.70192 0.12369 -0.26182 0.00000 73 5PY 0.00000 0.25350 0.08998 -0.86772 0.00000 74 5PZ 0.10416 0.00000 0.00000 0.00000 1.14613 75 6XX 0.00000 -0.09849 0.03991 -0.04741 0.00000 76 6YY 0.00000 0.03333 0.00017 0.02804 0.00000 77 6ZZ 0.00000 0.03809 -0.00076 0.01795 0.00000 78 6XY 0.00000 0.06607 -0.01286 0.00493 0.00000 79 6XZ 0.04951 0.00000 0.00000 0.00000 0.02066 80 6YZ -0.00749 0.00000 0.00000 0.00000 -0.00474 26 27 28 29 30 V V V V V Eigenvalues -- 0.07115 0.09356 0.10319 0.11384 0.12167 1 1 N 1S -0.00376 0.03316 0.00507 0.00000 0.04976 2 2S 0.00882 -0.11260 -0.00577 0.00000 -0.12151 3 2PX 0.05241 -0.03638 0.11336 0.00000 0.01262 4 2PY -0.03638 -0.04141 -0.01397 0.00000 0.04628 5 2PZ 0.00000 0.00000 0.00000 0.02344 0.00000 6 3S 0.07770 -0.21787 -0.10472 0.00000 -0.56924 7 3PX 0.07103 -0.02809 0.13472 0.00000 -0.02663 8 3PY 0.03284 0.11972 0.06795 0.00000 0.12890 9 3PZ 0.00000 0.00000 0.00000 0.03971 0.00000 10 4S 0.30962 -10.01686 -1.04730 0.00000 -18.30952 11 4PX -0.45634 -0.59152 0.26138 0.00000 -0.19292 12 4PY -6.17279 -12.47827 -4.89521 0.00000 20.54781 13 4PZ 0.00000 0.00000 0.00000 -0.06294 0.00000 14 5XX -0.00705 -0.00815 0.01713 0.00000 -0.00472 15 5YY 0.00888 0.01286 -0.00859 0.00000 0.02055 16 5ZZ -0.00955 -0.00162 0.00559 0.00000 0.01056 17 5XY 0.00251 -0.00599 0.01228 0.00000 0.00904 18 5XZ 0.00000 0.00000 0.00000 0.00411 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00370 0.00000 20 2 N 1S 0.00263 -0.00843 0.02960 0.00000 -0.02738 21 2S 0.01710 0.00709 -0.03910 0.00000 0.07772 22 2PX -0.23150 0.16561 -0.09693 0.00000 -0.10851 23 2PY 0.03780 0.05555 -0.00115 0.00000 0.04540 24 2PZ 0.00000 0.00000 0.00000 0.12567 0.00000 25 3S -0.13783 0.20428 -0.35276 0.00000 0.14068 26 3PX -0.36604 0.26869 -0.12393 0.00000 -0.10673 27 3PY 0.07517 0.07899 0.06736 0.00000 0.20564 28 3PZ 0.00000 0.00000 0.00000 0.18485 0.00000 29 4S -7.77464 -13.65996 -4.01752 0.00000 36.70722 30 4PX 0.96014 -0.30702 -0.13202 0.00000 0.92122 31 4PY -2.72576 -2.25125 -1.53999 0.00000 11.30105 32 4PZ 0.00000 0.00000 0.00000 -0.69266 0.00000 33 5XX -0.01266 0.00129 0.02359 0.00000 -0.00022 34 5YY 0.01599 -0.01104 0.00971 0.00000 -0.02221 35 5ZZ 0.00225 0.00440 0.00403 0.00000 0.01952 36 5XY -0.00951 0.00555 -0.00502 0.00000 -0.00341 37 5XZ 0.00000 0.00000 0.00000 0.00352 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00216 0.00000 39 3 N 1S -0.02394 -0.03154 0.00154 0.00000 -0.00059 40 2S 0.04647 0.07898 0.01039 0.00000 0.03044 41 2PX -0.17511 0.02474 0.09780 0.00000 0.02480 42 2PY 0.00171 0.00467 0.05172 0.00000 -0.09327 43 2PZ 0.00000 0.00000 0.00000 0.20834 0.00000 44 3S 0.21083 0.12798 -0.12936 0.00000 -0.15599 45 3PX -0.20166 0.03934 0.15452 0.00000 0.06702 46 3PY 0.01448 0.01203 0.07868 0.00000 -0.06373 47 3PZ 0.00000 0.00000 0.00000 0.31638 0.00000 48 4S 8.12127 21.48116 7.53367 0.00000 -19.66806 49 4PX 0.47030 0.18979 -0.67700 0.00000 -0.24892 50 4PY -2.06492 -6.25571 -2.19209 0.00000 3.62661 51 4PZ 0.00000 0.00000 0.00000 -0.87959 0.00000 52 5XX -0.00543 0.00560 0.00809 0.00000 0.00938 53 5YY -0.01057 -0.02789 -0.00403 0.00000 -0.00402 54 5ZZ -0.00838 0.00382 0.00584 0.00000 0.01357 55 5XY 0.00181 0.00368 -0.01393 0.00000 -0.00594 56 5XZ 0.00000 0.00000 0.00000 0.00239 0.00000 57 5YZ 0.00000 0.00000 0.00000 -0.01197 0.00000 58 4 Cl 1S 0.00070 -0.00423 0.00734 0.00000 -0.00282 59 2S -0.00338 0.02311 -0.03697 0.00000 0.02739 60 2PX 0.08394 -0.04158 0.07705 0.00000 0.00945 61 2PY 0.01932 0.05291 -0.01010 0.00000 0.00110 62 2PZ 0.00000 0.00000 0.00000 0.03988 0.00000 63 3S 0.00490 -0.03631 0.07389 0.00000 0.00367 64 3PX -0.23261 0.11998 -0.21998 0.00000 -0.02552 65 3PY -0.05388 -0.14786 0.03119 0.00000 -0.00068 66 3PZ 0.00000 0.00000 0.00000 -0.11052 0.00000 67 4S -0.11327 -0.24667 0.38761 0.00000 -0.75345 68 4PX -0.41713 0.22080 -0.34872 0.00000 0.02506 69 4PY -0.04636 -0.27569 0.03297 0.00000 -0.09129 70 4PZ 0.00000 0.00000 0.00000 -0.17973 0.00000 71 5S -0.84697 1.58606 -1.96151 0.00000 1.43192 72 5PX 1.10529 -0.98583 1.88028 0.00000 -1.03564 73 5PY 0.59659 1.12331 -0.40958 0.00000 -0.59710 74 5PZ 0.00000 0.00000 0.00000 1.03951 0.00000 75 6XX -0.03094 0.01840 0.00034 0.00000 -0.04394 76 6YY 0.00908 -0.01610 -0.00339 0.00000 0.00669 77 6ZZ 0.02701 0.00588 -0.01263 0.00000 0.06975 78 6XY 0.05463 -0.01288 -0.00614 0.00000 -0.03090 79 6XZ 0.00000 0.00000 0.00000 0.01191 0.00000 80 6YZ 0.00000 0.00000 0.00000 -0.01650 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 0.14313 0.15243 0.16150 0.17857 0.20056 1 1 N 1S -0.07023 0.00000 0.06042 -0.06195 0.00000 2 2S 0.15770 0.00000 -0.13543 0.12062 0.00000 3 2PX -0.04456 0.00000 0.08695 0.03903 0.00000 4 2PY -0.03764 0.00000 0.04063 0.04404 0.00000 5 2PZ 0.00000 -0.00812 0.00000 0.00000 -0.20109 6 3S 0.81397 0.00000 -0.83256 0.87455 0.00000 7 3PX -0.08644 0.00000 0.18240 0.01987 0.00000 8 3PY -0.10315 0.00000 0.02422 0.57489 0.00000 9 3PZ 0.00000 -0.01575 0.00000 0.00000 -0.40287 10 4S 0.90659 0.00000 -2.90215 -7.37675 0.00000 11 4PX 0.12449 0.00000 -0.30022 -1.26067 0.00000 12 4PY -16.90663 0.00000 5.44025 36.08906 0.00000 13 4PZ 0.00000 -0.38094 0.00000 0.00000 4.64570 14 5XX 0.03005 0.00000 0.00832 -0.00223 0.00000 15 5YY -0.07150 0.00000 0.02514 -0.04053 0.00000 16 5ZZ 0.03853 0.00000 -0.00031 0.00676 0.00000 17 5XY -0.00620 0.00000 -0.00265 -0.00388 0.00000 18 5XZ 0.00000 -0.00711 0.00000 0.00000 0.00292 19 5YZ 0.00000 0.01186 0.00000 0.00000 0.00282 20 2 N 1S 0.04497 0.00000 -0.01389 0.05182 0.00000 21 2S -0.08898 0.00000 0.03627 -0.12025 0.00000 22 2PX 0.02663 0.00000 -0.05461 0.05897 0.00000 23 2PY -0.35639 0.00000 0.13027 -0.13985 0.00000 24 2PZ 0.00000 -0.18364 0.00000 0.00000 0.04887 25 3S -0.68223 0.00000 0.16153 -0.41366 0.00000 26 3PX 0.03931 0.00000 -0.03180 0.19288 0.00000 27 3PY -0.58921 0.00000 0.26679 0.17834 0.00000 28 3PZ 0.00000 -0.35332 0.00000 0.00000 0.15318 29 4S -20.44112 0.00000 8.99972 55.20423 0.00000 30 4PX 1.34584 0.00000 -0.87267 0.83034 0.00000 31 4PY -5.57131 0.00000 3.02938 13.20892 0.00000 32 4PZ 0.00000 2.00013 0.00000 0.00000 -2.64237 33 5XX -0.00032 0.00000 0.02417 0.00798 0.00000 34 5YY 0.01998 0.00000 -0.02284 0.02302 0.00000 35 5ZZ 0.01147 0.00000 -0.00033 0.02049 0.00000 36 5XY -0.00974 0.00000 0.01224 0.00283 0.00000 37 5XZ 0.00000 -0.01325 0.00000 0.00000 0.00703 38 5YZ 0.00000 -0.01832 0.00000 0.00000 0.00649 39 3 N 1S 0.05207 0.00000 -0.00047 -0.01290 0.00000 40 2S -0.12880 0.00000 0.03220 0.00342 0.00000 41 2PX -0.03633 0.00000 -0.18407 -0.02710 0.00000 42 2PY 0.33140 0.00000 -0.13934 0.22431 0.00000 43 2PZ 0.00000 0.09324 0.00000 0.00000 0.07315 44 3S -0.56524 0.00000 -0.08399 -0.07829 0.00000 45 3PX -0.08166 0.00000 -0.35210 -0.04526 0.00000 46 3PY 0.35779 0.00000 -0.19222 0.70199 0.00000 47 3PZ 0.00000 0.20489 0.00000 0.00000 0.17218 48 4S 23.35056 0.00000 -5.56571 -47.61411 0.00000 49 4PX 0.31935 0.00000 1.40405 0.80439 0.00000 50 4PY -5.94081 0.00000 1.04642 10.85825 0.00000 51 4PZ 0.00000 -0.76717 0.00000 0.00000 -2.59324 52 5XX 0.00901 0.00000 0.01249 -0.02352 0.00000 53 5YY 0.00495 0.00000 -0.00008 -0.00879 0.00000 54 5ZZ 0.01485 0.00000 0.01332 -0.02162 0.00000 55 5XY 0.00551 0.00000 0.01378 0.00400 0.00000 56 5XZ 0.00000 -0.00225 0.00000 0.00000 0.00069 57 5YZ 0.00000 -0.01330 0.00000 0.00000 -0.00709 58 4 Cl 1S -0.00320 0.00000 0.00905 -0.00351 0.00000 59 2S 0.01284 0.00000 -0.04753 0.02616 0.00000 60 2PX -0.03672 0.00000 0.02352 -0.00252 0.00000 61 2PY -0.00815 0.00000 0.00238 0.00263 0.00000 62 2PZ 0.00000 -0.00055 0.00000 0.00000 0.00537 63 3S -0.04041 0.00000 0.08871 -0.01419 0.00000 64 3PX 0.09499 0.00000 -0.06632 0.00272 0.00000 65 3PY 0.02346 0.00000 -0.00829 -0.01176 0.00000 66 3PZ 0.00000 0.00865 0.00000 0.00000 -0.02324 67 4S -0.08301 0.00000 0.67547 -0.71623 0.00000 68 4PX 0.34640 0.00000 -0.18355 0.21928 0.00000 69 4PY -0.01952 0.00000 0.08099 -0.01007 0.00000 70 4PZ 0.00000 -0.10648 0.00000 0.00000 0.09683 71 5S -3.40748 0.00000 -0.35155 -0.07560 0.00000 72 5PX 1.06534 0.00000 0.25794 0.04750 0.00000 73 5PY -1.08107 0.00000 -0.89318 -0.08308 0.00000 74 5PZ 0.00000 -0.72015 0.00000 0.00000 0.13846 75 6XX 0.03162 0.00000 -0.03704 0.01418 0.00000 76 6YY 0.00660 0.00000 0.03401 -0.04248 0.00000 77 6ZZ -0.03699 0.00000 -0.02478 0.05043 0.00000 78 6XY 0.00712 0.00000 -0.06110 -0.00510 0.00000 79 6XZ 0.00000 -0.02476 0.00000 0.00000 0.01495 80 6YZ 0.00000 -0.01252 0.00000 0.00000 0.06249 36 37 38 39 40 V V V V V Eigenvalues -- 0.23800 0.24841 0.29879 0.34957 0.52782 1 1 N 1S 0.04892 0.07362 0.06249 -0.00601 0.00997 2 2S -0.07738 -0.09990 -0.11194 -0.00191 -0.03723 3 2PX -0.18483 0.02064 0.00719 -0.02680 -0.13351 4 2PY 0.03554 -0.02600 -0.01043 -0.28352 0.01579 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -1.03537 -1.59452 -1.16449 0.40153 0.24614 7 3PX -0.40836 0.00183 0.10885 -0.02217 0.08343 8 3PY 0.28521 0.36453 -0.09461 -0.78085 -0.05432 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 3.34822 4.72907 53.38335 -10.51899 -3.80787 11 4PX 5.04896 -2.95351 -0.94635 0.31090 0.30335 12 4PY 7.48523 -7.09283 9.89502 100.70493 -4.75648 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00733 0.00320 0.03035 0.00085 0.01589 15 5YY 0.00895 0.01831 0.03132 0.00830 0.01897 16 5ZZ 0.02738 0.03095 0.02253 -0.01408 -0.01901 17 5XY 0.00305 -0.00163 -0.00260 -0.00870 -0.04882 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 N 1S 0.00837 0.02416 -0.03106 0.01766 -0.00473 21 2S -0.01941 -0.01763 0.02228 0.00110 0.22047 22 2PX 0.05648 0.01084 0.00770 0.02413 0.29802 23 2PY 0.09054 0.23733 -0.00076 -0.04060 -0.05942 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.01536 -0.32984 0.61050 -0.42791 -1.16815 26 3PX 0.27546 0.09985 -0.16677 -0.08698 -0.71704 27 3PY 0.39404 0.75059 -0.03221 -0.24026 0.09117 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 12.69223 -3.85489 -13.21638 136.85349 -5.53975 30 4PX -1.95130 4.79239 0.61447 -0.68957 -1.04428 31 4PY 2.64978 -5.66839 -6.04879 30.74779 -0.29692 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XX 0.01365 -0.00288 -0.01298 -0.01797 -0.05408 34 5YY -0.00426 0.03283 -0.03081 0.04424 0.03236 35 5ZZ 0.01646 0.03439 -0.01248 -0.01595 0.07668 36 5XY 0.01163 0.01813 -0.00139 -0.00372 0.06276 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 N 1S -0.00926 -0.00826 -0.05024 -0.01049 -0.00192 40 2S 0.01844 0.04239 0.04685 0.04588 0.02342 41 2PX -0.00663 0.02340 0.01997 -0.00510 0.03941 42 2PY -0.05611 -0.19060 0.01105 -0.04163 -0.03682 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 3S 0.05078 -0.08819 0.97897 0.04657 -0.01628 45 3PX 0.03714 0.02386 -0.00872 0.01753 0.01513 46 3PY 0.00049 -0.30350 0.10755 -0.07031 -0.00083 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 4S -12.41872 8.85107 -39.85347-127.83915 8.15648 49 4PX -2.27654 1.22833 0.35774 -0.02518 -0.06662 50 4PY 3.17446 -1.88029 11.39107 26.78194 -1.92027 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XX -0.00388 0.00722 -0.01757 0.02933 0.00973 53 5YY -0.00763 0.00025 -0.04430 -0.03917 -0.00230 54 5ZZ 0.00406 0.01405 -0.02098 0.02518 -0.00781 55 5XY -0.00312 0.00489 0.00200 0.00227 0.01676 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S -0.00240 -0.00519 -0.00615 0.00012 -0.01206 59 2S 0.00879 0.03994 0.00715 -0.01432 -0.04231 60 2PX 0.00400 -0.01494 -0.00688 -0.00874 -0.23708 61 2PY 0.04545 -0.02545 0.02581 -0.01070 0.09959 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S -0.03127 -0.01948 -0.12546 -0.03466 -0.40576 64 3PX -0.01608 0.03566 0.02178 0.02875 0.96670 65 3PY -0.12328 0.07854 -0.08117 0.00888 -0.40138 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 4S 0.05435 -1.23445 0.55252 0.21695 1.78489 68 4PX 0.23908 0.50390 -0.12104 -0.09409 -2.30812 69 4PY -0.51011 -0.08026 0.01339 0.63617 0.90264 70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 5S -2.65551 -6.89180 -0.53257 1.21364 0.67328 72 5PX 0.99241 2.88656 0.21084 -0.55915 0.58257 73 5PY -0.95889 -0.39496 0.32285 -0.54554 -0.34517 74 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 6XX -0.03096 -0.02146 -0.02221 0.03874 -0.21186 76 6YY 0.04522 -0.00032 0.06532 -0.05710 0.05096 77 6ZZ -0.02112 0.05640 -0.06828 -0.00062 0.05776 78 6XY -0.05508 0.02251 0.00714 0.07159 0.10464 79 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 V V V V V Eigenvalues -- 0.54664 0.57926 0.57956 0.61223 0.70926 1 1 N 1S 0.02249 0.00000 0.00136 0.01193 0.00000 2 2S 0.02839 0.00000 0.08218 -0.05454 0.00000 3 2PX 0.08243 0.00000 0.15774 0.03204 0.00000 4 2PY -0.53235 0.00000 -0.06084 0.32180 0.00000 5 2PZ 0.00000 -0.08579 0.00000 0.00000 -0.04194 6 3S 0.10075 0.00000 -0.64571 0.37434 0.00000 7 3PX -0.20799 0.00000 -0.30514 -0.14086 0.00000 8 3PY -3.40312 0.00000 0.30714 2.04549 0.00000 9 3PZ 0.00000 0.16629 0.00000 0.00000 -0.04212 10 4S 0.39578 0.00000 4.97219 -2.10784 0.00000 11 4PX 0.40429 0.00000 0.04436 -1.20259 0.00000 12 4PY -58.42933 0.00000 -2.57258 29.89340 0.00000 13 4PZ 0.00000 -0.15170 0.00000 0.00000 0.09994 14 5XX -0.00776 0.00000 -0.01644 0.00959 0.00000 15 5YY 0.07740 0.00000 -0.01742 0.03389 0.00000 16 5ZZ 0.01221 0.00000 0.05545 -0.01629 0.00000 17 5XY -0.00322 0.00000 0.02748 -0.00855 0.00000 18 5XZ 0.00000 0.02425 0.00000 0.00000 0.02986 19 5YZ 0.00000 -0.00941 0.00000 0.00000 0.05993 20 2 N 1S 0.07823 0.00000 -0.00374 -0.03900 0.00000 21 2S 0.01242 0.00000 -0.07188 0.07089 0.00000 22 2PX 0.04417 0.00000 -0.06100 -0.00492 0.00000 23 2PY -0.03402 0.00000 -0.02229 0.22238 0.00000 24 2PZ 0.00000 -0.00491 0.00000 0.00000 -0.60072 25 3S -3.36181 0.00000 0.61790 1.62981 0.00000 26 3PX 0.14801 0.00000 0.47100 -0.03533 0.00000 27 3PY -2.58589 0.00000 0.16705 0.88318 0.00000 28 3PZ 0.00000 -0.25269 0.00000 0.00000 0.81916 29 4S -75.68689 0.00000 -4.42052 40.59158 0.00000 30 4PX -0.06325 0.00000 0.72370 1.21231 0.00000 31 4PY -15.05676 0.00000 -1.63588 7.74934 0.00000 32 4PZ 0.00000 0.21614 0.00000 0.00000 -0.67795 33 5XX -0.00501 0.00000 -0.00411 0.00319 0.00000 34 5YY 0.04598 0.00000 0.00954 -0.03703 0.00000 35 5ZZ 0.03236 0.00000 -0.01542 0.01143 0.00000 36 5XY -0.04787 0.00000 -0.02173 -0.02017 0.00000 37 5XZ 0.00000 -0.01807 0.00000 0.00000 0.13814 38 5YZ 0.00000 0.00321 0.00000 0.00000 -0.06490 39 3 N 1S -0.07556 0.00000 -0.00641 0.04655 0.00000 40 2S 0.07432 0.00000 -0.00137 -0.07368 0.00000 41 2PX -0.04133 0.00000 -0.00068 -0.01161 0.00000 42 2PY -0.27408 0.00000 0.03993 0.08790 0.00000 43 2PZ 0.00000 -0.02102 0.00000 0.00000 -0.04478 44 3S 3.08404 0.00000 0.07291 -1.97774 0.00000 45 3PX 0.08157 0.00000 0.04466 0.10671 0.00000 46 3PY -1.96303 0.00000 -0.06259 1.34448 0.00000 47 3PZ 0.00000 -0.02030 0.00000 0.00000 0.04925 48 4S 75.71762 0.00000 0.59769 -37.42907 0.00000 49 4PX -0.10593 0.00000 -0.16724 0.54704 0.00000 50 4PY -15.41790 0.00000 0.24052 7.40324 0.00000 51 4PZ 0.00000 0.13507 0.00000 0.00000 0.02922 52 5XX -0.01229 0.00000 -0.00813 0.00413 0.00000 53 5YY -0.05241 0.00000 0.00293 -0.00210 0.00000 54 5ZZ -0.01026 0.00000 0.00467 -0.00391 0.00000 55 5XY -0.00800 0.00000 -0.01852 0.00591 0.00000 56 5XZ 0.00000 0.00124 0.00000 0.00000 0.00465 57 5YZ 0.00000 0.00893 0.00000 0.00000 0.00448 58 4 Cl 1S 0.00144 0.00000 0.07012 0.00936 0.00000 59 2S 0.00636 0.00000 -0.01697 -0.00355 0.00000 60 2PX 0.04501 0.00000 -0.10540 0.07849 0.00000 61 2PY 0.07810 0.00000 -0.00999 0.24768 0.00000 62 2PZ 0.00000 0.29424 0.00000 0.00000 0.04885 63 3S 0.05185 0.00000 1.64800 0.21964 0.00000 64 3PX -0.18491 0.00000 0.43080 -0.32798 0.00000 65 3PY -0.32796 0.00000 0.03535 -1.04369 0.00000 66 3PZ 0.00000 -1.21659 0.00000 0.00000 -0.18393 67 4S -0.25209 0.00000 -3.58704 -0.64739 0.00000 68 4PX 0.50080 0.00000 -0.13342 0.60404 0.00000 69 4PY 0.37880 0.00000 -0.29106 1.78403 0.00000 70 4PZ 0.00000 1.85692 0.00000 0.00000 0.07412 71 5S -0.20452 0.00000 0.49535 -0.61539 0.00000 72 5PX -0.15169 0.00000 0.40085 0.04186 0.00000 73 5PY -0.51043 0.00000 0.10308 -0.79129 0.00000 74 5PZ 0.00000 -0.96247 0.00000 0.00000 0.22032 75 6XX 0.18270 0.00000 0.24660 0.09464 0.00000 76 6YY -0.13712 0.00000 -0.00689 -0.14579 0.00000 77 6ZZ -0.03087 0.00000 0.10082 0.08758 0.00000 78 6XY 0.25159 0.00000 -0.04925 0.04771 0.00000 79 6XZ 0.00000 0.12688 0.00000 0.00000 -0.67873 80 6YZ 0.00000 -0.03897 0.00000 0.00000 0.28370 46 47 48 49 50 V V V V V Eigenvalues -- 0.73240 0.79164 0.82187 0.82940 0.82959 1 1 N 1S -0.02878 -0.00732 0.00000 0.01559 0.00000 2 2S -0.19181 0.03114 0.00000 0.22559 0.00000 3 2PX -0.19556 -0.48921 0.00000 -0.42038 0.00000 4 2PY -0.33747 0.15227 0.00000 -0.24527 0.00000 5 2PZ 0.00000 0.00000 -0.30285 0.00000 0.59620 6 3S -1.10689 1.09027 0.00000 0.16174 0.00000 7 3PX 0.35728 0.97532 0.00000 0.42714 0.00000 8 3PY -0.55889 -2.31273 0.00000 2.43667 0.00000 9 3PZ 0.00000 0.00000 0.33008 0.00000 -0.98589 10 4S -7.43151 -6.67815 0.00000 9.49543 0.00000 11 4PX -1.46501 -1.87188 0.00000 -0.70646 0.00000 12 4PY -10.85670 3.55005 0.00000 3.55106 0.00000 13 4PZ 0.00000 0.00000 0.06168 0.00000 1.39599 14 5XX 0.03358 -0.01488 0.00000 -0.01006 0.00000 15 5YY -0.25077 0.08574 0.00000 0.13592 0.00000 16 5ZZ -0.01347 -0.04233 0.00000 0.03194 0.00000 17 5XY -0.00232 -0.01173 0.00000 -0.01385 0.00000 18 5XZ 0.00000 0.00000 -0.01104 0.00000 0.00158 19 5YZ 0.00000 0.00000 -0.02788 0.00000 0.03576 20 2 N 1S 0.00748 0.02493 0.00000 -0.00449 0.00000 21 2S -0.19953 0.00314 0.00000 0.12537 0.00000 22 2PX -0.14441 -0.09472 0.00000 -0.39037 0.00000 23 2PY -0.53794 0.14484 0.00000 -0.08933 0.00000 24 2PZ 0.00000 0.00000 -0.05141 0.00000 0.08266 25 3S 0.22506 -1.98433 0.00000 1.40006 0.00000 26 3PX 0.05779 -0.06485 0.00000 0.69059 0.00000 27 3PY 0.87253 -1.60450 0.00000 0.66049 0.00000 28 3PZ 0.00000 0.00000 0.04139 0.00000 0.08246 29 4S -10.55589 7.94181 0.00000 0.67173 0.00000 30 4PX 0.88459 1.06571 0.00000 0.31178 0.00000 31 4PY -2.91280 2.43679 0.00000 -0.90432 0.00000 32 4PZ 0.00000 0.00000 -0.14239 0.00000 -0.63906 33 5XX 0.01165 0.06798 0.00000 -0.04725 0.00000 34 5YY 0.04461 -0.05935 0.00000 0.08273 0.00000 35 5ZZ -0.03852 -0.01286 0.00000 0.02531 0.00000 36 5XY 0.04441 0.01867 0.00000 -0.03384 0.00000 37 5XZ 0.00000 0.00000 -0.02481 0.00000 0.02108 38 5YZ 0.00000 0.00000 -0.04873 0.00000 -0.00258 39 3 N 1S -0.04747 0.00297 0.00000 0.01437 0.00000 40 2S -0.01533 0.11692 0.00000 0.04902 0.00000 41 2PX 0.09407 0.01785 0.00000 -0.55723 0.00000 42 2PY 0.07458 -0.04158 0.00000 -0.30833 0.00000 43 2PZ 0.00000 0.00000 -0.54374 0.00000 0.47851 44 3S 1.29657 1.03636 0.00000 -1.91828 0.00000 45 3PX -0.16184 -0.22829 0.00000 0.78367 0.00000 46 3PY -1.52739 -0.45703 0.00000 1.75959 0.00000 47 3PZ 0.00000 0.00000 0.76170 0.00000 -0.52331 48 4S 18.26271 -1.71673 0.00000 -9.28217 0.00000 49 4PX 0.60684 0.73438 0.00000 -0.12620 0.00000 50 4PY -3.85484 0.12457 0.00000 2.03063 0.00000 51 4PZ 0.00000 0.00000 -0.46436 0.00000 -0.23637 52 5XX 0.01011 0.00676 0.00000 0.00902 0.00000 53 5YY -0.00807 0.05204 0.00000 -0.06172 0.00000 54 5ZZ -0.00481 0.00439 0.00000 0.01561 0.00000 55 5XY 0.02118 0.02869 0.00000 0.04973 0.00000 56 5XZ 0.00000 0.00000 -0.00024 0.00000 -0.00041 57 5YZ 0.00000 0.00000 0.02536 0.00000 -0.04866 58 4 Cl 1S 0.00321 0.01338 0.00000 0.00155 0.00000 59 2S 0.00789 0.02202 0.00000 -0.00146 0.00000 60 2PX 0.02856 0.00579 0.00000 -0.01630 0.00000 61 2PY 0.09898 0.03587 0.00000 -0.00750 0.00000 62 2PZ 0.00000 0.00000 -0.01388 0.00000 0.03012 63 3S 0.09723 0.38200 0.00000 0.04502 0.00000 64 3PX -0.12674 -0.03836 0.00000 0.10184 0.00000 65 3PY -0.41060 -0.12905 0.00000 0.01446 0.00000 66 3PZ 0.00000 0.00000 0.05889 0.00000 -0.13134 67 4S -0.40961 -1.15382 0.00000 -0.35848 0.00000 68 4PX 0.17777 0.32571 0.00000 0.13997 0.00000 69 4PY 0.55052 0.22295 0.00000 -0.16479 0.00000 70 4PZ 0.00000 0.00000 -0.09639 0.00000 0.22705 71 5S -0.05991 0.74429 0.00000 -0.49014 0.00000 72 5PX 0.08691 -0.30619 0.00000 0.34156 0.00000 73 5PY 0.22272 0.09481 0.00000 0.16154 0.00000 74 5PZ 0.00000 0.00000 0.12780 0.00000 -0.14475 75 6XX -0.23875 0.07753 0.00000 -0.09464 0.00000 76 6YY 0.13160 0.65795 0.00000 -0.19551 0.00000 77 6ZZ 0.13946 -0.62653 0.00000 0.25780 0.00000 78 6XY -0.43722 -0.04470 0.00000 -0.07426 0.00000 79 6XZ 0.00000 0.00000 -0.22027 0.00000 -0.32486 80 6YZ 0.00000 0.00000 -0.73860 0.00000 -0.52202 51 52 53 54 55 V V V V V Eigenvalues -- 0.85308 0.89594 0.90630 0.94221 0.98100 1 1 N 1S -0.00926 0.00000 0.01485 -0.00716 0.00000 2 2S 0.00964 0.00000 0.39287 -0.13298 0.00000 3 2PX -0.06565 0.00000 -0.18209 0.30990 0.00000 4 2PY 0.35556 0.00000 0.28506 -0.04349 0.00000 5 2PZ 0.00000 0.59724 0.00000 0.00000 0.37413 6 3S -1.18044 0.00000 -1.37007 -0.86857 0.00000 7 3PX 0.01630 0.00000 0.13316 -0.98089 0.00000 8 3PY -3.07380 0.00000 -2.01363 1.56946 0.00000 9 3PZ 0.00000 -1.31043 0.00000 0.00000 -1.23817 10 4S -4.40659 0.00000 1.07468 -9.10699 0.00000 11 4PX -0.17392 0.00000 0.42506 0.77591 0.00000 12 4PY -17.96135 0.00000 -17.93458 10.71396 0.00000 13 4PZ 0.00000 1.31589 0.00000 0.00000 1.36612 14 5XX 0.04427 0.00000 -0.00189 -0.03652 0.00000 15 5YY -0.14663 0.00000 0.03034 -0.13733 0.00000 16 5ZZ 0.02506 0.00000 0.11990 0.05348 0.00000 17 5XY -0.03666 0.00000 0.03733 -0.02630 0.00000 18 5XZ 0.00000 0.01654 0.00000 0.00000 -0.04737 19 5YZ 0.00000 -0.04710 0.00000 0.00000 -0.00784 20 2 N 1S 0.00162 0.00000 -0.01997 -0.03861 0.00000 21 2S -0.03472 0.00000 0.21943 0.23394 0.00000 22 2PX 0.15848 0.00000 -0.53390 -0.30608 0.00000 23 2PY 0.14593 0.00000 0.17916 -0.32380 0.00000 24 2PZ 0.00000 0.33263 0.00000 0.00000 -0.70336 25 3S -1.71212 0.00000 -1.20860 1.21603 0.00000 26 3PX -0.38753 0.00000 1.25830 1.08605 0.00000 27 3PY -0.77456 0.00000 -1.02143 1.70934 0.00000 28 3PZ 0.00000 -0.27434 0.00000 0.00000 1.63015 29 4S -22.08043 0.00000 -23.17728 20.08803 0.00000 30 4PX 0.18904 0.00000 -0.68334 -0.26836 0.00000 31 4PY -4.49948 0.00000 -4.72984 4.10618 0.00000 32 4PZ 0.00000 -0.09787 0.00000 0.00000 -1.35947 33 5XX 0.03148 0.00000 -0.10452 -0.08508 0.00000 34 5YY -0.04974 0.00000 0.02798 0.09745 0.00000 35 5ZZ 0.01061 0.00000 0.11151 0.09855 0.00000 36 5XY -0.04066 0.00000 0.00696 -0.00523 0.00000 37 5XZ 0.00000 0.06816 0.00000 0.00000 -0.17128 38 5YZ 0.00000 -0.01231 0.00000 0.00000 0.00234 39 3 N 1S -0.01502 0.00000 0.00489 -0.00352 0.00000 40 2S 0.12224 0.00000 0.27436 -0.17471 0.00000 41 2PX -0.63521 0.00000 0.39511 -0.18987 0.00000 42 2PY 0.55026 0.00000 0.42018 0.03862 0.00000 43 2PZ 0.00000 -0.62554 0.00000 0.00000 -0.13636 44 3S 2.34812 0.00000 1.12352 -0.49265 0.00000 45 3PX 1.00194 0.00000 -0.67753 0.61017 0.00000 46 3PY -2.57991 0.00000 -1.59083 0.13326 0.00000 47 3PZ 0.00000 1.34212 0.00000 0.00000 0.59943 48 4S 26.32641 0.00000 23.45567 -9.92146 0.00000 49 4PX -0.48675 0.00000 0.28344 -0.49120 0.00000 50 4PY -5.32697 0.00000 -4.64832 1.79211 0.00000 51 4PZ 0.00000 -1.13590 0.00000 0.00000 -0.65048 52 5XX 0.00818 0.00000 0.00519 -0.02060 0.00000 53 5YY 0.15778 0.00000 0.16992 -0.03672 0.00000 54 5ZZ -0.00053 0.00000 0.03413 -0.00269 0.00000 55 5XY 0.01797 0.00000 0.01078 0.04466 0.00000 56 5XZ 0.00000 0.00118 0.00000 0.00000 -0.00485 57 5YZ 0.00000 0.00767 0.00000 0.00000 0.06105 58 4 Cl 1S -0.00203 0.00000 -0.00469 -0.00037 0.00000 59 2S 0.00443 0.00000 0.00449 -0.00399 0.00000 60 2PX -0.00731 0.00000 -0.01804 0.00427 0.00000 61 2PY -0.00297 0.00000 0.00710 0.01574 0.00000 62 2PZ 0.00000 0.02175 0.00000 0.00000 -0.00184 63 3S -0.04563 0.00000 -0.09416 -0.01109 0.00000 64 3PX 0.01241 0.00000 0.12974 0.00802 0.00000 65 3PY 0.02243 0.00000 -0.04395 -0.09386 0.00000 66 3PZ 0.00000 -0.09508 0.00000 0.00000 0.00806 67 4S 0.19920 0.00000 -0.22797 -0.45950 0.00000 68 4PX -0.20190 0.00000 0.40771 0.28430 0.00000 69 4PY 0.04833 0.00000 -0.28523 -0.06837 0.00000 70 4PZ 0.00000 0.18717 0.00000 0.00000 -0.23796 71 5S 0.29449 0.00000 -0.52856 -0.56749 0.00000 72 5PX -0.05253 0.00000 0.18670 0.24214 0.00000 73 5PY 0.18206 0.00000 -0.25773 -0.05556 0.00000 74 5PZ 0.00000 -0.19418 0.00000 0.00000 0.31670 75 6XX 0.16701 0.00000 -0.12805 -0.10879 0.00000 76 6YY -0.13670 0.00000 -0.18021 0.40968 0.00000 77 6ZZ -0.01016 0.00000 0.24789 -0.34003 0.00000 78 6XY 0.03005 0.00000 0.17888 0.52815 0.00000 79 6XZ 0.00000 -0.15488 0.00000 0.00000 0.50512 80 6YZ 0.00000 0.26001 0.00000 0.00000 -0.12230 56 57 58 59 60 V V V V V Eigenvalues -- 0.99130 1.05829 1.11174 1.24522 1.32798 1 1 N 1S -0.01307 -0.00733 0.02960 0.01711 0.00000 2 2S -0.54420 -0.25888 0.84646 0.59766 0.00000 3 2PX -0.32352 0.44658 0.10621 0.13936 0.00000 4 2PY -0.04754 0.11350 -0.10613 -0.16263 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00747 6 3S 0.32962 1.69095 -2.63711 -1.65185 0.00000 7 3PX 0.85608 -1.28274 -0.06910 -0.23598 0.00000 8 3PY 1.61159 -2.21933 1.76268 1.61543 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01102 10 4S -4.67725 -5.18076 0.93396 2.65968 0.00000 11 4PX -0.78987 1.76666 -0.02888 0.06542 0.00000 12 4PY -2.75413 6.10667 28.48096 -33.79329 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.01850 14 5XX -0.00305 0.01953 0.13438 0.16555 0.00000 15 5YY -0.18102 0.04289 0.07347 0.07383 0.00000 16 5ZZ -0.05442 -0.11388 0.03778 -0.09694 0.00000 17 5XY 0.10276 -0.04449 0.08383 0.07354 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.09379 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.54285 20 2 N 1S 0.00571 0.02423 0.03125 0.05656 0.00000 21 2S -0.03456 -0.28953 0.05226 1.11246 0.00000 22 2PX -0.18297 -0.54646 0.07890 0.02037 0.00000 23 2PY -0.01143 0.17021 -0.50721 0.27022 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.12162 25 3S 0.84521 -1.74541 0.97253 -1.61407 0.00000 26 3PX -0.29218 0.98056 -0.56642 -0.33757 0.00000 27 3PY 1.36769 -1.58101 2.38742 0.15944 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.15238 29 4S -2.01444 8.68646 39.33857 -41.44974 0.00000 30 4PX -0.21970 -1.91826 1.01599 0.93066 0.00000 31 4PY -0.23614 3.44749 6.60577 -9.57142 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 -0.16289 33 5XX 0.03674 0.01789 0.07935 0.25676 0.00000 34 5YY 0.02996 -0.10980 0.13970 0.31429 0.00000 35 5ZZ 0.01441 -0.02234 -0.05029 -0.07192 0.00000 36 5XY -0.17236 0.04152 -0.13670 -0.06067 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 -0.08544 38 5YZ 0.00000 0.00000 0.00000 0.00000 -0.43855 39 3 N 1S -0.01430 -0.00326 0.03546 -0.00735 0.00000 40 2S -0.39871 0.07040 0.97791 -0.55617 0.00000 41 2PX 0.12866 -0.07107 0.02249 -0.02129 0.00000 42 2PY 0.03253 -0.12675 -0.18227 0.41684 0.00000 43 2PZ 0.00000 0.00000 0.00000 0.00000 -0.15373 44 3S -0.18821 0.97955 -2.84010 0.40061 0.00000 45 3PX -0.50411 0.52186 -0.10797 0.03765 0.00000 46 3PY 0.22713 -0.27891 0.92825 -0.54752 0.00000 47 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07112 48 4S 5.33211 -5.85185 -35.89108 42.37792 0.00000 49 4PX 0.47433 -0.76455 0.13577 0.00287 0.00000 50 4PY -1.20967 1.04345 7.12845 -8.49658 0.00000 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.08507 52 5XX -0.01671 0.02188 0.09579 -0.00635 0.00000 53 5YY -0.12690 0.00601 0.26890 -0.10015 0.00000 54 5ZZ -0.04392 -0.02136 0.08200 -0.08640 0.00000 55 5XY -0.06205 0.08131 -0.05941 -0.03999 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 -0.04130 57 5YZ 0.00000 0.00000 0.00000 0.00000 -0.40706 58 4 Cl 1S -0.01319 -0.02280 -0.01016 -0.00654 0.00000 59 2S -0.00450 -0.01813 -0.00938 -0.01408 0.00000 60 2PX -0.05459 -0.07858 -0.00279 -0.00227 0.00000 61 2PY -0.00532 0.03005 0.02778 -0.00513 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00571 63 3S -0.35033 -0.61467 -0.29211 -0.21701 0.00000 64 3PX 0.24588 0.43621 -0.01096 -0.00787 0.00000 65 3PY 0.02843 -0.16837 -0.12992 0.00804 0.00000 66 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01807 67 4S 0.94164 1.07780 0.81622 0.48152 0.00000 68 4PX -0.87382 -0.59075 -0.53689 -0.42646 0.00000 69 4PY -0.02701 0.34259 0.38420 0.13618 0.00000 70 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01385 71 5S 0.62825 1.42416 -2.74271 -2.43086 0.00000 72 5PX 0.02384 -0.46805 1.15877 1.05935 0.00000 73 5PY 0.34563 -0.17087 -0.62299 -0.41016 0.00000 74 5PZ 0.00000 0.00000 0.00000 0.00000 0.05082 75 6XX 0.67740 0.19802 0.35705 0.05771 0.00000 76 6YY -0.42613 -0.06722 -0.12877 0.13565 0.00000 77 6ZZ -0.29038 -0.28739 -0.24287 -0.18946 0.00000 78 6XY 0.13964 -0.47420 -0.03071 -0.31430 0.00000 79 6XZ 0.00000 0.00000 0.00000 0.00000 0.10348 80 6YZ 0.00000 0.00000 0.00000 0.00000 0.01449 61 62 63 64 65 V V V V V Eigenvalues -- 1.39069 1.41160 1.43052 1.48214 1.53079 1 1 N 1S -0.01440 0.00000 0.04773 -0.01495 0.00926 2 2S -0.29546 0.00000 1.31518 -0.29062 0.20987 3 2PX 0.06677 0.00000 0.00515 0.04614 0.00622 4 2PY 0.22243 0.00000 0.08281 -0.42791 -0.43599 5 2PZ 0.00000 0.01320 0.00000 0.00000 0.00000 6 3S 1.65375 0.00000 -6.28171 1.64349 -1.23005 7 3PX -0.29183 0.00000 0.01013 -0.00216 -0.19795 8 3PY -3.95140 0.00000 -1.33590 7.02418 8.00693 9 3PZ 0.00000 -0.07566 0.00000 0.00000 0.00000 10 4S -4.61530 0.00000 21.13787 -6.31032 3.95375 11 4PX 0.07336 0.00000 0.04105 -0.11600 0.13508 12 4PY 4.68257 0.00000 -2.15465 1.88668 2.80566 13 4PZ 0.00000 0.00855 0.00000 0.00000 0.00000 14 5XX -0.18875 0.00000 -0.06090 -0.50505 0.29618 15 5YY 0.01069 0.00000 0.00031 0.00112 -0.01397 16 5ZZ 0.09815 0.00000 0.38305 0.41624 -0.22886 17 5XY 0.51285 0.00000 -0.01436 -0.02161 0.16686 18 5XZ 0.00000 0.73172 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.07071 0.00000 0.00000 0.00000 20 2 N 1S 0.01412 0.00000 -0.02540 -0.01181 -0.07638 21 2S 0.25201 0.00000 -0.79467 -0.17222 -1.08987 22 2PX 0.08009 0.00000 0.00275 0.04105 -0.01553 23 2PY -0.01584 0.00000 -0.00984 0.22742 0.29072 24 2PZ 0.00000 -0.04417 0.00000 0.00000 0.00000 25 3S -3.52178 0.00000 2.17940 4.64381 8.45735 26 3PX 0.40464 0.00000 -0.13605 -0.41055 0.44496 27 3PY -2.07126 0.00000 0.90979 2.16443 2.99575 28 3PZ 0.00000 0.16735 0.00000 0.00000 0.00000 29 4S 8.00676 0.00000 -13.75834 4.02184 -0.27623 30 4PX -0.41247 0.00000 -0.29674 -0.23154 -0.41771 31 4PY 2.52101 0.00000 -3.85799 0.99301 -0.41707 32 4PZ 0.00000 -0.00288 0.00000 0.00000 0.00000 33 5XX -0.10228 0.00000 -0.24298 -0.13543 -0.41008 34 5YY -0.02368 0.00000 -0.06270 0.03266 -0.09547 35 5ZZ 0.16848 0.00000 0.08155 0.06170 0.11924 36 5XY -0.32438 0.00000 -0.00530 0.00761 -0.07314 37 5XZ 0.00000 0.29598 0.00000 0.00000 0.00000 38 5YZ 0.00000 -0.06036 0.00000 0.00000 0.00000 39 3 N 1S -0.01359 0.00000 -0.04606 0.04534 0.03626 40 2S -0.14091 0.00000 -1.09982 0.72036 0.42326 41 2PX -0.17352 0.00000 0.00090 -0.00755 -0.06072 42 2PY -0.11798 0.00000 -0.06569 0.25715 0.22644 43 2PZ 0.00000 -0.02219 0.00000 0.00000 0.00000 44 3S 2.63136 0.00000 4.82998 -6.84987 -6.19755 45 3PX 0.09094 0.00000 0.01140 0.03881 0.08442 46 3PY -1.02717 0.00000 -1.83178 2.72492 2.56930 47 3PZ 0.00000 0.02159 0.00000 0.00000 0.00000 48 4S -4.39200 0.00000 -7.97537 1.64553 -4.59495 49 4PX 0.04669 0.00000 -0.01485 0.05332 -0.04509 50 4PY 0.87492 0.00000 2.83679 -1.01047 0.75636 51 4PZ 0.00000 -0.00485 0.00000 0.00000 0.00000 52 5XX -0.10762 0.00000 -0.25744 -0.29274 0.42286 53 5YY -0.00677 0.00000 -0.09579 0.03341 0.01135 54 5ZZ 0.04843 0.00000 0.01020 0.49403 -0.27588 55 5XY -0.38331 0.00000 0.01352 0.03393 -0.13889 56 5XZ 0.00000 0.46533 0.00000 0.00000 0.00000 57 5YZ 0.00000 -0.04809 0.00000 0.00000 0.00000 58 4 Cl 1S -0.00431 0.00000 -0.01000 -0.00868 -0.00529 59 2S 0.02171 0.00000 -0.01202 -0.03363 -0.01327 60 2PX -0.02029 0.00000 -0.01478 -0.00161 -0.02681 61 2PY 0.01313 0.00000 0.02421 0.00531 0.00982 62 2PZ 0.00000 -0.00857 0.00000 0.00000 0.00000 63 3S -0.07301 0.00000 -0.29292 -0.31856 -0.15491 64 3PX 0.06750 0.00000 0.11245 0.04650 0.19151 65 3PY -0.06682 0.00000 -0.14073 -0.06246 -0.10462 66 3PZ 0.00000 0.05502 0.00000 0.00000 0.00000 67 4S -0.12830 0.00000 0.73787 0.99355 0.05795 68 4PX 0.18269 0.00000 -0.32372 -0.50823 0.15889 69 4PY 0.25014 0.00000 0.14147 0.37795 -0.00176 70 4PZ 0.00000 -0.18812 0.00000 0.00000 0.00000 71 5S 0.68838 0.00000 0.14801 0.29821 0.53866 72 5PX -0.31071 0.00000 0.01468 -0.03436 -0.25878 73 5PY -0.07779 0.00000 0.07869 -0.01788 0.10290 74 5PZ 0.00000 0.04529 0.00000 0.00000 0.00000 75 6XX -0.25680 0.00000 0.08507 0.08166 -0.16843 76 6YY 0.20335 0.00000 -0.02240 0.05187 0.14875 77 6ZZ 0.11608 0.00000 -0.12228 -0.19938 -0.09057 78 6XY -0.14700 0.00000 -0.04309 -0.14656 0.08048 79 6XZ 0.00000 0.17943 0.00000 0.00000 0.00000 80 6YZ 0.00000 -0.07671 0.00000 0.00000 0.00000 66 67 68 69 70 V V V V V Eigenvalues -- 1.70382 1.83396 1.94500 1.99494 2.00484 1 1 N 1S 0.00000 0.01009 0.00000 0.00000 0.00553 2 2S 0.00000 0.09675 0.00000 0.00000 0.10063 3 2PX 0.00000 -0.03910 0.00000 0.00000 -0.13042 4 2PY 0.00000 -0.05340 0.00000 0.00000 -0.04608 5 2PZ -0.01236 0.00000 -0.02378 0.13792 0.00000 6 3S 0.00000 -0.87309 0.00000 0.00000 -0.45301 7 3PX 0.00000 -0.24968 0.00000 0.00000 -0.83094 8 3PY 0.00000 1.39986 0.00000 0.00000 0.65843 9 3PZ 0.06737 0.00000 -0.05031 0.82777 0.00000 10 4S 0.00000 2.62762 0.00000 0.00000 0.05038 11 4PX 0.00000 0.18818 0.00000 0.00000 0.58268 12 4PY 0.00000 -0.85589 0.00000 0.00000 0.84059 13 4PZ -0.01346 0.00000 0.04610 -0.48841 0.00000 14 5XX 0.00000 0.58926 0.00000 0.00000 -0.16514 15 5YY 0.00000 -0.01903 0.00000 0.00000 0.00404 16 5ZZ 0.00000 -0.52458 0.00000 0.00000 0.19291 17 5XY 0.00000 0.07590 0.00000 0.00000 0.00319 18 5XZ -0.14945 0.00000 0.67156 0.07936 0.00000 19 5YZ -0.01973 0.00000 -0.00415 -0.03040 0.00000 20 2 N 1S 0.00000 -0.03573 0.00000 0.00000 -0.00275 21 2S 0.00000 -0.46155 0.00000 0.00000 -0.09871 22 2PX 0.00000 -0.08837 0.00000 0.00000 -0.14704 23 2PY 0.00000 0.05527 0.00000 0.00000 -0.01596 24 2PZ 0.07019 0.00000 0.03678 0.11075 0.00000 25 3S 0.00000 2.40251 0.00000 0.00000 0.66624 26 3PX 0.00000 0.67147 0.00000 0.00000 0.56351 27 3PY 0.00000 0.61040 0.00000 0.00000 0.39195 28 3PZ -0.18448 0.00000 -0.06003 -0.51962 0.00000 29 4S 0.00000 -2.56242 0.00000 0.00000 1.27153 30 4PX 0.00000 -0.09412 0.00000 0.00000 -0.30801 31 4PY 0.00000 -0.73329 0.00000 0.00000 0.24909 32 4PZ 0.03405 0.00000 -0.01266 0.29446 0.00000 33 5XX 0.00000 0.10120 0.00000 0.00000 0.26193 34 5YY 0.00000 -0.05477 0.00000 0.00000 -0.03765 35 5ZZ 0.00000 -0.17697 0.00000 0.00000 -0.22141 36 5XY 0.00000 0.06664 0.00000 0.00000 0.72138 37 5XZ -0.66795 0.00000 -0.66528 -0.09918 0.00000 38 5YZ 0.03440 0.00000 0.10725 -0.78119 0.00000 39 3 N 1S 0.00000 0.00141 0.00000 0.00000 0.00126 40 2S 0.00000 0.00968 0.00000 0.00000 0.02134 41 2PX 0.00000 -0.03415 0.00000 0.00000 -0.09829 42 2PY 0.00000 0.01591 0.00000 0.00000 0.00926 43 2PZ 0.00677 0.00000 -0.01059 0.11485 0.00000 44 3S 0.00000 -0.74648 0.00000 0.00000 -0.39034 45 3PX 0.00000 0.10505 0.00000 0.00000 0.46413 46 3PY 0.00000 0.33306 0.00000 0.00000 0.15667 47 3PZ -0.02538 0.00000 0.03964 -0.48719 0.00000 48 4S 0.00000 -0.09598 0.00000 0.00000 -1.08584 49 4PX 0.00000 -0.10257 0.00000 0.00000 -0.28827 50 4PY 0.00000 0.09629 0.00000 0.00000 0.21454 51 4PZ 0.01493 0.00000 -0.02233 0.27109 0.00000 52 5XX 0.00000 -0.65377 0.00000 0.00000 0.12296 53 5YY 0.00000 0.00060 0.00000 0.00000 -0.00644 54 5ZZ 0.00000 0.65937 0.00000 0.00000 -0.11522 55 5XY 0.00000 -0.16048 0.00000 0.00000 -0.75288 56 5XZ 0.72144 0.00000 -0.52145 -0.05336 0.00000 57 5YZ 0.00004 0.00000 -0.09150 0.77858 0.00000 58 4 Cl 1S 0.00000 -0.00099 0.00000 0.00000 -0.00583 59 2S 0.00000 0.02295 0.00000 0.00000 -0.01020 60 2PX 0.00000 -0.03350 0.00000 0.00000 -0.00294 61 2PY 0.00000 0.01310 0.00000 0.00000 0.02402 62 2PZ -0.00432 0.00000 -0.01433 -0.00349 0.00000 63 3S 0.00000 0.04252 0.00000 0.00000 -0.19570 64 3PX 0.00000 0.16774 0.00000 0.00000 0.06589 65 3PY 0.00000 -0.06115 0.00000 0.00000 -0.11112 66 3PZ -0.01353 0.00000 0.03418 0.02041 0.00000 67 4S 0.00000 -0.64867 0.00000 0.00000 0.15285 68 4PX 0.00000 0.36501 0.00000 0.00000 -0.07155 69 4PY 0.00000 -0.24396 0.00000 0.00000 0.05094 70 4PZ 0.19603 0.00000 0.08406 0.02582 0.00000 71 5S 0.00000 0.12095 0.00000 0.00000 -0.15970 72 5PX 0.00000 -0.09436 0.00000 0.00000 0.07986 73 5PY 0.00000 0.09605 0.00000 0.00000 -0.09930 74 5PZ -0.09083 0.00000 -0.03835 -0.03095 0.00000 75 6XX 0.00000 -0.14143 0.00000 0.00000 0.12376 76 6YY 0.00000 0.04417 0.00000 0.00000 -0.07814 77 6ZZ 0.00000 0.08827 0.00000 0.00000 -0.05167 78 6XY 0.00000 0.18771 0.00000 0.00000 0.09414 79 6XZ -0.23652 0.00000 -0.18667 -0.01030 0.00000 80 6YZ 0.10062 0.00000 0.07229 0.02708 0.00000 71 72 73 74 75 V V V V V Eigenvalues -- 2.23413 2.39343 2.68273 2.77729 2.80904 1 1 N 1S 0.01759 -0.06442 -0.00602 0.00000 -0.00793 2 2S 0.12565 -0.70754 -0.06819 0.00000 -0.01098 3 2PX 0.03827 -0.02483 0.00336 0.00000 -0.01159 4 2PY -0.08692 0.06100 -0.88444 0.00000 0.10589 5 2PZ 0.00000 0.00000 0.00000 0.00407 0.00000 6 3S -1.34919 -1.67108 0.08442 0.00000 -0.05998 7 3PX -0.12479 0.05036 0.00590 0.00000 0.02198 8 3PY 2.68600 0.42033 -5.79517 0.00000 0.51434 9 3PZ 0.00000 0.00000 0.00000 0.00583 0.00000 10 4S 3.36658 -2.11442 -0.74379 0.00000 -0.33924 11 4PX 0.06326 -0.24489 0.18115 0.00000 0.17811 12 4PY 0.82100 -0.48462 -22.13168 0.00000 1.18749 13 4PZ 0.00000 0.00000 0.00000 0.01387 0.00000 14 5XX -0.16521 -0.34815 -0.01813 0.00000 -0.03459 15 5YY -0.06389 -0.13598 0.00334 0.00000 0.02995 16 5ZZ 0.28698 -0.33886 -0.03603 0.00000 -0.05659 17 5XY 0.20632 -0.06361 0.12841 0.00000 1.17164 18 5XZ 0.00000 0.00000 0.00000 -0.00063 0.00000 19 5YZ 0.00000 0.00000 0.00000 1.19877 0.00000 20 2 N 1S -0.05929 -0.04749 0.08347 0.00000 -0.00473 21 2S -0.89865 -0.66231 0.47782 0.00000 -0.04020 22 2PX -0.12102 -0.00126 0.00356 0.00000 0.12957 23 2PY 0.13774 -0.11808 -0.15980 0.00000 -0.03595 24 2PZ 0.00000 0.00000 0.00000 0.13401 0.00000 25 3S 4.40065 2.24266 -5.63622 0.00000 0.42708 26 3PX 1.12643 -0.02466 0.06630 0.00000 0.17932 27 3PY 1.05112 1.58181 -3.09071 0.00000 0.44162 28 3PZ 0.00000 0.00000 0.00000 0.28448 0.00000 29 4S -1.15289 -0.27141 -28.05759 0.00000 1.71299 30 4PX -0.20649 0.01551 -0.23576 0.00000 -0.21994 31 4PY -0.43328 -0.26915 -5.12912 0.00000 0.37334 32 4PZ 0.00000 0.00000 0.00000 -0.14001 0.00000 33 5XX 0.77202 -0.46877 0.52844 0.00000 -0.11198 34 5YY -0.04264 0.89473 -0.87084 0.00000 0.12917 35 5ZZ -0.81981 -0.48809 0.56270 0.00000 -0.03172 36 5XY -0.31099 -0.00994 0.07010 0.00000 0.80477 37 5XZ 0.00000 0.00000 0.00000 0.00547 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.74788 0.00000 39 3 N 1S 0.00836 -0.03791 -0.08452 0.00000 0.00665 40 2S 0.03663 -0.57338 -0.57157 0.00000 0.01650 41 2PX -0.01363 -0.00111 -0.01065 0.00000 -0.12769 42 2PY 0.02481 0.13914 -0.14755 0.00000 0.03791 43 2PZ 0.00000 0.00000 0.00000 -0.13555 0.00000 44 3S -1.59431 1.40213 5.79287 0.00000 -0.45649 45 3PX -0.03854 0.03233 -0.04538 0.00000 -0.28854 46 3PY 0.69722 -1.12878 -3.10243 0.00000 0.23671 47 3PZ 0.00000 0.00000 0.00000 -0.27649 0.00000 48 4S -2.54616 1.61951 28.40722 0.00000 -1.36434 49 4PX -0.00687 0.04132 -0.05239 0.00000 0.03006 50 4PY 0.59306 -0.24258 -5.48597 0.00000 0.24393 51 4PZ 0.00000 0.00000 0.00000 0.09723 0.00000 52 5XX 0.11749 -0.41585 -0.58578 0.00000 0.04630 53 5YY 0.02677 0.77569 0.97614 0.00000 -0.08919 54 5ZZ -0.09475 -0.41447 -0.58656 0.00000 0.05285 55 5XY 0.20077 -0.05024 0.09401 0.00000 0.74630 56 5XZ 0.00000 0.00000 0.00000 -0.00059 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.77144 0.00000 58 4 Cl 1S -0.02528 0.00237 -0.00178 0.00000 0.00403 59 2S 0.12174 -0.00823 0.01950 0.00000 -0.03367 60 2PX -0.12469 0.00726 -0.00393 0.00000 0.02628 61 2PY 0.05572 0.00384 -0.00270 0.00000 0.00465 62 2PZ 0.00000 0.00000 0.00000 -0.00050 0.00000 63 3S -0.49079 0.05911 -0.02533 0.00000 0.05636 64 3PX 0.55930 -0.02234 -0.00400 0.00000 -0.08054 65 3PY -0.25610 -0.03668 0.04743 0.00000 -0.01656 66 3PZ 0.00000 0.00000 0.00000 -0.00206 0.00000 67 4S -0.89609 -0.05614 -0.05467 0.00000 0.16652 68 4PX 0.49631 -0.01882 0.03450 0.00000 -0.07941 69 4PY -0.20735 -0.03375 -0.06349 0.00000 -0.05369 70 4PZ 0.00000 0.00000 0.00000 -0.02002 0.00000 71 5S 0.36780 0.40801 0.30280 0.00000 -0.02484 72 5PX -0.18672 -0.12268 -0.13203 0.00000 0.03235 73 5PY 0.10639 0.26171 -0.01599 0.00000 -0.00986 74 5PZ 0.00000 0.00000 0.00000 0.03968 0.00000 75 6XX -0.31549 0.02720 0.00626 0.00000 0.13780 76 6YY 0.30457 -0.04318 0.02478 0.00000 -0.15516 77 6ZZ 0.39241 -0.03600 0.06662 0.00000 -0.10315 78 6XY 0.38044 0.01515 -0.01239 0.00000 0.03324 79 6XZ 0.00000 0.00000 0.00000 -0.00912 0.00000 80 6YZ 0.00000 0.00000 0.00000 -0.02245 0.00000 76 77 78 79 80 V V V V V Eigenvalues -- 3.16178 3.69454 3.85618 4.20405 4.29254 1 1 N 1S 0.26026 0.13490 0.13426 0.41175 -0.07712 2 2S -0.22791 -0.52761 -0.31850 -0.54353 0.17509 3 2PX 0.00750 0.01610 0.00981 0.00979 0.01754 4 2PY -0.03257 -0.18102 0.34665 -0.03933 -0.01069 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -5.78283 1.12524 -0.23577 -3.37974 0.43354 7 3PX -0.02004 -0.03520 0.06373 -0.09555 -0.10360 8 3PY 0.39092 1.03814 -1.98574 0.38082 0.42818 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 8.71242 -4.40881 0.56636 12.47219 -2.14494 11 4PX -0.02039 0.09946 -0.10714 0.24087 0.22407 12 4PY -2.28363 4.93859 -9.29957 0.58330 -0.77431 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 1.30736 0.36517 0.41314 0.98821 -0.22902 15 5YY -1.20896 0.70803 0.50540 2.73064 -0.57515 16 5ZZ 1.30632 0.35970 0.39333 1.01322 -0.15129 17 5XY 0.02551 -0.01124 -0.03357 0.01726 0.01027 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 N 1S -0.02160 0.11868 0.48219 -0.22007 0.06435 21 2S 0.32457 -0.22285 -0.66355 -0.17277 -0.18461 22 2PX 0.02194 0.02094 0.07269 -0.03933 -0.01514 23 2PY 0.65493 -0.19084 -0.03324 -0.69480 0.17366 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 1.85398 -0.77046 -5.53410 2.60015 -0.14976 26 3PX -0.14217 -0.10743 -0.40023 0.21707 0.11609 27 3PY 1.50409 -0.03353 -0.99071 0.13952 0.15932 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S -5.85198 9.42215 -9.17148 -5.94832 -0.05662 30 4PX 0.47088 0.30902 0.72160 -0.31805 -0.31408 31 4PY -2.35392 1.82698 -2.41299 -1.52391 0.13418 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XX -0.32696 0.39382 1.43503 -0.45441 0.36731 34 5YY 0.80688 0.12654 1.41094 -1.34631 0.34753 35 5ZZ -0.29228 0.43152 1.58550 -0.58208 0.12673 36 5XY 0.04630 0.00080 0.02028 -0.03146 -0.07741 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 N 1S 0.01234 0.44772 -0.16491 -0.16469 0.02955 40 2S 0.14065 -0.91621 0.24615 -0.13141 0.04359 41 2PX 0.00113 0.00754 0.01143 -0.00223 -0.00122 42 2PY -0.67655 0.09695 0.15107 0.71296 -0.13474 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 3S 1.43640 -4.36249 2.51055 1.46141 -0.55862 45 3PX -0.01545 -0.01420 -0.04109 0.02305 0.02840 46 3PY -1.07962 1.07884 -0.72295 0.07746 0.08764 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 4S -0.75083 -3.09003 11.17707 -7.03107 2.15653 49 4PX 0.03043 0.00861 0.07083 -0.07961 -0.05390 50 4PY 0.57518 0.20718 -2.15669 1.94041 -0.55213 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5XX -0.17209 1.48595 -0.50235 -0.37562 0.06651 53 5YY 0.90197 1.17239 -0.65848 -1.17673 0.22708 54 5ZZ -0.17742 1.48416 -0.50536 -0.38102 0.05441 55 5XY 0.01219 -0.00832 -0.00016 -0.00712 -0.01411 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00063 -0.00077 -0.00914 0.03542 0.16135 59 2S -0.02208 0.00430 0.06558 -0.19786 -0.79328 60 2PX 0.01142 0.00301 0.00277 -0.00960 -0.02636 61 2PY 0.00082 -0.00065 -0.00814 0.00305 0.01098 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S -0.02063 -0.01910 -0.24722 1.11574 5.25135 64 3PX -0.04081 -0.03706 -0.11578 0.10915 0.10847 65 3PY -0.03154 0.01191 0.07898 -0.04375 -0.04745 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 4S 0.20805 0.07259 0.12051 0.17109 0.58325 68 4PX -0.10122 -0.00972 -0.21067 0.05415 -0.12710 69 4PY 0.02922 0.08310 0.04803 -0.02848 0.05102 70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 5S -1.27177 -0.94512 -1.61878 0.19752 -0.15671 72 5PX 0.52776 0.34475 0.69847 -0.12201 0.02289 73 5PY -0.18386 -0.31297 -0.27830 -0.01762 -0.04703 74 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 6XX 0.02846 0.00586 0.14295 -0.58759 -2.48712 76 6YY -0.02568 0.01812 0.17801 -0.55030 -2.41637 77 6ZZ -0.07834 0.01120 0.17096 -0.58339 -2.40522 78 6XY -0.03154 -0.01347 -0.03862 -0.00314 0.04106 79 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06153 2 2S -0.13315 0.45133 3 2PX -0.00291 0.00351 0.53751 4 2PY -0.00202 0.00193 -0.01158 0.51808 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.52983 6 3S -0.18846 0.45349 0.01395 0.02409 0.00000 7 3PX -0.00466 0.00909 0.29509 -0.00796 0.00000 8 3PY 0.00317 -0.00459 -0.02161 0.04789 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.27591 10 4S 0.18796 -0.45595 0.05016 0.05617 0.00000 11 4PX 0.00407 -0.00959 0.02062 -0.00163 0.00000 12 4PY -0.08739 0.18817 -0.08245 -0.49337 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.01845 14 5XX -0.00925 -0.01722 -0.00015 0.00230 0.00000 15 5YY -0.01672 0.00001 -0.00106 -0.00572 0.00000 16 5ZZ -0.00833 -0.01910 -0.00140 0.00110 0.00000 17 5XY 0.00119 -0.00287 0.01302 0.00261 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00062 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00165 20 2 N 1S 0.01131 -0.01818 0.00890 0.05608 0.00000 21 2S -0.02046 0.03232 -0.02177 -0.11787 0.00000 22 2PX -0.00805 0.01827 0.13641 -0.02346 0.00000 23 2PY -0.09865 0.22502 0.02262 -0.34033 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.27199 25 3S 0.03692 -0.10330 -0.02380 -0.08036 0.00000 26 3PX -0.00645 0.01549 0.03615 -0.02496 0.00000 27 3PY -0.02290 0.05136 0.00553 -0.15578 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.12723 29 4S -0.16477 0.37267 -0.13353 -0.60044 0.00000 30 4PX 0.00703 -0.01511 -0.01287 -0.00060 0.00000 31 4PY -0.05587 0.12883 -0.03437 -0.13160 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00069 33 5XX 0.00498 -0.01124 0.00266 0.01563 0.00000 34 5YY -0.01299 0.02867 0.00028 -0.02101 0.00000 35 5ZZ 0.00447 -0.00946 -0.00229 0.01593 0.00000 36 5XY -0.00346 0.00765 0.02945 -0.01168 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00709 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.03261 39 3 N 1S 0.00918 -0.01304 -0.00021 -0.04725 0.00000 40 2S -0.01722 0.02442 -0.00013 0.10279 0.00000 41 2PX 0.00655 -0.01797 0.37677 0.02256 0.00000 42 2PY 0.10526 -0.23987 0.00536 -0.34532 0.00000 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.28625 44 3S 0.04495 -0.12548 0.01425 0.02699 0.00000 45 3PX 0.00539 -0.01391 0.18244 0.01737 0.00000 46 3PY 0.02550 -0.05595 -0.00285 -0.14285 0.00000 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.12312 48 4S 0.03795 -0.05932 0.08639 0.55185 0.00000 49 4PX -0.00009 -0.00003 0.01221 0.00299 0.00000 50 4PY 0.00166 -0.01105 -0.01570 -0.11442 0.00000 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00364 52 5XX 0.00425 -0.00892 -0.00001 -0.01438 0.00000 53 5YY -0.01374 0.03105 0.00003 0.02601 0.00000 54 5ZZ 0.00425 -0.00881 0.00005 -0.01477 0.00000 55 5XY -0.00036 0.00102 -0.03732 -0.00089 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 57 5YZ 0.00000 0.00000 0.00000 0.00000 -0.03269 58 4 Cl 1S 0.00047 -0.00112 -0.00528 0.00180 0.00000 59 2S -0.00215 0.00480 0.02284 -0.00681 0.00000 60 2PX 0.00317 -0.00583 0.00463 0.01651 0.00000 61 2PY -0.01080 0.03211 0.01291 -0.03131 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.04828 63 3S 0.00413 -0.00916 -0.05883 0.01776 0.00000 64 3PX -0.00742 0.01350 -0.00664 -0.04387 0.00000 65 3PY 0.02894 -0.08695 -0.03881 0.08586 0.00000 66 3PZ 0.00000 0.00000 0.00000 0.00000 -0.13056 67 4S -0.00479 0.01218 -0.03873 -0.01264 0.00000 68 4PX 0.00527 -0.01599 0.01129 0.00066 0.00000 69 4PY 0.01418 -0.04156 -0.03959 0.04482 0.00000 70 4PZ 0.00000 0.00000 0.00000 0.00000 -0.07781 71 5S -0.02993 0.06835 0.00574 -0.00980 0.00000 72 5PX 0.01259 -0.02921 0.00164 0.00737 0.00000 73 5PY -0.00442 0.00900 -0.00226 0.00830 0.00000 74 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00822 75 6XX 0.00443 -0.01133 0.00168 0.01481 0.00000 76 6YY -0.00365 0.00807 0.00780 -0.00964 0.00000 77 6ZZ -0.00129 0.00335 -0.00516 -0.00212 0.00000 78 6XY 0.00103 -0.00130 -0.01032 0.00579 0.00000 79 6XZ 0.00000 0.00000 0.00000 0.00000 -0.01260 80 6YZ 0.00000 0.00000 0.00000 0.00000 0.00747 6 7 8 9 10 6 3S 0.53848 7 3PX 0.01503 0.16335 8 3PY 0.00722 -0.01390 0.03745 9 3PZ 0.00000 0.00000 0.00000 0.14466 10 4S -0.57331 0.01803 -0.00139 0.00000 0.65616 11 4PX -0.01095 0.01137 0.00013 0.00000 0.01566 12 4PY 0.24142 -0.04416 0.03343 0.00000 -0.38272 13 4PZ 0.00000 0.00000 0.00000 0.00933 0.00000 14 5XX -0.01416 -0.00030 0.00067 0.00000 0.01290 15 5YY -0.01421 -0.00078 -0.00200 0.00000 0.02095 16 5ZZ -0.01562 -0.00103 0.00045 0.00000 0.01456 17 5XY -0.00557 0.00837 0.00047 0.00000 0.01004 18 5XZ 0.00000 0.00000 0.00000 0.00020 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00024 0.00000 20 2 N 1S 0.03459 0.00795 -0.02651 0.00000 -0.05875 21 2S -0.08522 -0.01705 0.05889 0.00000 0.14617 22 2PX 0.04756 0.05706 -0.00654 0.00000 -0.04924 23 2PY 0.24847 0.02055 -0.07299 0.00000 -0.33748 24 2PZ 0.00000 0.00000 0.00000 0.12872 0.00000 25 3S -0.26968 -0.02118 0.10232 0.00000 0.36917 26 3PX 0.02831 0.00936 -0.00245 0.00000 -0.03456 27 3PY 0.06284 0.00465 -0.02772 0.00000 -0.10533 28 3PZ 0.00000 0.00000 0.00000 0.05779 0.00000 29 4S 0.51190 -0.06458 0.04580 0.00000 -0.73594 30 4PX -0.00346 -0.00703 -0.00450 0.00000 -0.00572 31 4PY 0.16539 -0.01807 0.00566 0.00000 -0.21630 32 4PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 33 5XX -0.01022 -0.00009 0.00262 0.00000 0.01256 34 5YY 0.03451 0.00099 -0.00472 0.00000 -0.04114 35 5ZZ -0.00624 -0.00082 -0.00036 0.00000 0.00658 36 5XY 0.01040 0.01664 -0.00489 0.00000 -0.01299 37 5XZ 0.00000 0.00000 0.00000 0.00251 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.01681 0.00000 39 3 N 1S 0.05156 -0.00031 0.03467 0.00000 -0.08093 40 2S -0.12375 0.00041 -0.08210 0.00000 0.20363 41 2PX -0.03098 0.21321 -0.00366 0.00000 0.09935 42 2PY -0.31570 0.00038 -0.07545 0.00000 0.28650 43 2PZ 0.00000 0.00000 0.00000 0.15588 0.00000 44 3S -0.33660 0.00745 -0.13198 0.00000 0.42968 45 3PX -0.02474 0.10410 0.00101 0.00000 0.06352 46 3PY -0.07815 -0.00257 -0.02315 0.00000 0.06251 47 3PZ 0.00000 0.00000 0.00000 0.06837 0.00000 48 4S -0.07527 0.05038 -0.05020 0.00000 0.20904 49 4PX -0.00058 0.00725 0.00043 0.00000 0.00271 50 4PY -0.02231 -0.00968 0.00294 0.00000 0.00153 51 4PZ 0.00000 0.00000 0.00000 0.00263 0.00000 52 5XX -0.00747 -0.00010 0.00002 0.00000 0.00426 53 5YY 0.04036 0.00046 0.00601 0.00000 -0.04013 54 5ZZ -0.00609 -0.00010 0.00070 0.00000 0.00235 55 5XY 0.00121 -0.02073 0.00079 0.00000 -0.00694 56 5XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 57 5YZ 0.00000 0.00000 0.00000 -0.01732 0.00000 58 4 Cl 1S 0.00024 -0.00388 -0.00011 0.00000 0.00173 59 2S -0.00164 0.01638 -0.00113 0.00000 -0.01110 60 2PX -0.00790 -0.01178 0.02510 0.00000 0.03427 61 2PY 0.06983 0.00730 -0.02333 0.00000 -0.02724 62 2PZ 0.00000 0.00000 0.00000 0.03693 0.00000 63 3S 0.02066 -0.03479 -0.01501 0.00000 0.00122 64 3PX 0.00351 0.02428 -0.03628 0.00000 -0.04146 65 3PY -0.16232 -0.01611 0.04440 0.00000 0.13968 66 3PZ 0.00000 0.00000 0.00000 -0.09547 0.00000 67 4S 0.03936 -0.01684 -0.02250 0.00000 -0.05072 68 4PX -0.03836 0.01341 0.00221 0.00000 0.04180 69 4PY -0.07292 -0.01695 0.01866 0.00000 0.05512 70 4PZ 0.00000 0.00000 0.00000 -0.05283 0.00000 71 5S 0.05077 0.00318 0.00257 0.00000 -0.03939 72 5PX -0.02470 0.00217 -0.00103 0.00000 0.02058 73 5PY -0.00161 -0.00047 0.00390 0.00000 0.00607 74 5PZ 0.00000 0.00000 0.00000 -0.00534 0.00000 75 6XX -0.01948 -0.00173 0.00999 0.00000 0.03038 76 6YY 0.01053 0.00490 -0.00372 0.00000 -0.01535 77 6ZZ 0.00555 -0.00183 -0.00253 0.00000 -0.00915 78 6XY 0.00099 -0.00408 -0.00139 0.00000 -0.00212 79 6XZ 0.00000 0.00000 0.00000 -0.00516 0.00000 80 6YZ 0.00000 0.00000 0.00000 0.00326 0.00000 11 12 13 14 15 11 4PX 0.00162 12 4PY -0.01211 0.93963 13 4PZ 0.00000 0.00000 0.00077 14 5XX 0.00020 -0.00423 0.00000 0.00091 15 5YY 0.00042 -0.01098 0.00000 -0.00046 0.00295 16 5ZZ 0.00036 -0.00856 0.00000 0.00090 -0.00041 17 5XY 0.00162 -0.01908 0.00000 -0.00016 0.00067 18 5XZ 0.00000 0.00000 0.00007 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00011 0.00000 0.00000 20 2 N 1S -0.00359 -0.09715 0.00000 0.00336 -0.01461 21 2S 0.00708 0.14621 0.00000 -0.00659 0.02442 22 2PX -0.00633 0.15300 0.00000 0.00177 -0.00602 23 2PY -0.00794 0.40904 0.00000 -0.00774 -0.00454 24 2PZ 0.00000 0.00000 0.00933 0.00000 0.00000 25 3S 0.01396 0.08191 0.00000 -0.00349 0.03372 26 3PX -0.00533 0.10259 0.00000 0.00053 -0.00254 27 3PY -0.00351 0.19567 0.00000 -0.00130 -0.00266 28 3PZ 0.00000 0.00000 0.00407 0.00000 0.00000 29 4S -0.02114 1.29305 0.00000 -0.00761 -0.02774 30 4PX -0.00104 -0.00709 0.00000 0.00091 -0.00219 31 4PY -0.00665 0.29972 0.00000 -0.00327 -0.00685 32 4PZ 0.00000 0.00000 -0.00071 0.00000 0.00000 33 5XX -0.00045 -0.00415 0.00000 0.00070 -0.00041 34 5YY -0.00064 0.02703 0.00000 -0.00102 -0.00081 35 5ZZ 0.00015 -0.02416 0.00000 0.00047 -0.00065 36 5XY 0.00029 0.01662 0.00000 -0.00005 -0.00077 37 5XZ 0.00000 0.00000 0.00052 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00102 0.00000 0.00000 39 3 N 1S 0.00020 0.21438 0.00000 0.00296 -0.01577 40 2S -0.00084 -0.39841 0.00000 -0.00566 0.02628 41 2PX 0.02141 -0.16664 0.00000 -0.00096 0.00399 42 2PY 0.00548 0.08531 0.00000 0.00532 0.01404 43 2PZ 0.00000 0.00000 0.01229 0.00000 0.00000 44 3S 0.00301 -0.53413 0.00000 -0.00245 0.03748 45 3PX 0.01175 -0.10369 0.00000 -0.00064 0.00304 46 3PY 0.00114 0.07919 0.00000 0.00087 0.00436 47 3PZ 0.00000 0.00000 0.00585 0.00000 0.00000 48 4S 0.00903 -0.99351 0.00000 0.00033 0.00478 49 4PX 0.00073 -0.00565 0.00000 -0.00002 0.00008 50 4PY -0.00121 0.16732 0.00000 0.00028 0.00162 51 4PZ 0.00000 0.00000 0.00044 0.00000 0.00000 52 5XX 0.00021 0.01424 0.00000 0.00034 -0.00021 53 5YY -0.00079 0.00320 0.00000 -0.00075 -0.00168 54 5ZZ 0.00021 0.01696 0.00000 0.00037 -0.00043 55 5XY -0.00178 0.01131 0.00000 0.00005 -0.00016 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 -0.00122 0.00000 0.00000 58 4 Cl 1S 0.00234 -0.00377 0.00000 0.00029 -0.00053 59 2S -0.00936 0.01084 0.00000 -0.00129 0.00210 60 2PX 0.00610 -0.01443 0.00000 -0.00058 0.00101 61 2PY 0.01131 -0.19383 0.00000 -0.00248 -0.00052 62 2PZ 0.00000 0.00000 -0.00463 0.00000 0.00000 63 3S 0.00504 -0.02581 0.00000 0.00306 -0.00486 64 3PX 0.00664 -0.01073 0.00000 0.00048 -0.00237 65 3PY -0.00943 0.26241 0.00000 0.00753 0.00251 66 3PZ 0.00000 0.00000 0.00703 0.00000 0.00000 67 4S 0.00183 -0.00504 0.00000 0.00129 -0.00543 68 4PX 0.00346 -0.00244 0.00000 0.00050 0.00262 69 4PY -0.00483 0.11473 0.00000 0.00372 0.00014 70 4PZ 0.00000 0.00000 0.00296 0.00000 0.00000 71 5S -0.00018 0.02645 0.00000 -0.00333 0.00380 72 5PX 0.00063 -0.01489 0.00000 0.00143 -0.00133 73 5PY 0.00003 0.00423 0.00000 -0.00048 0.00160 74 5PZ 0.00000 0.00000 0.00045 0.00000 0.00000 75 6XX 0.00046 -0.00846 0.00000 0.00009 0.00180 76 6YY -0.00031 0.01550 0.00000 -0.00012 -0.00070 77 6ZZ -0.00011 -0.00349 0.00000 -0.00012 -0.00045 78 6XY 0.00048 -0.02287 0.00000 -0.00008 -0.00027 79 6XZ 0.00000 0.00000 -0.00059 0.00000 0.00000 80 6YZ 0.00000 0.00000 0.00036 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00108 17 5XY 0.00018 0.00332 18 5XZ 0.00000 0.00000 0.00002 19 5YZ 0.00000 0.00000 0.00002 0.00625 20 2 N 1S 0.00319 -0.00444 0.00000 0.00000 2.06936 21 2S -0.00591 0.01049 0.00000 0.00000 -0.14000 22 2PX -0.00232 -0.03219 0.00000 0.00000 0.03920 23 2PY -0.00901 -0.00946 0.00000 0.00000 0.04723 24 2PZ 0.00000 0.00000 0.00067 -0.05458 0.00000 25 3S -0.00213 0.01972 0.00000 0.00000 -0.28248 26 3PX -0.00146 -0.01939 0.00000 0.00000 0.01305 27 3PY -0.00227 -0.00675 0.00000 0.00000 0.01876 28 3PZ 0.00000 0.00000 0.00028 -0.03833 0.00000 29 4S -0.01348 -0.02418 0.00000 0.00000 -0.07366 30 4PX 0.00124 -0.00114 0.00000 0.00000 0.01724 31 4PY -0.00469 -0.00888 0.00000 0.00000 -0.00776 32 4PZ 0.00000 0.00000 -0.00024 -0.00647 0.00000 33 5XX 0.00025 -0.00243 0.00000 0.00000 -0.01385 34 5YY -0.00087 -0.00017 0.00000 0.00000 -0.01021 35 5ZZ 0.00061 0.00077 0.00000 0.00000 -0.00966 36 5XY -0.00044 -0.00045 0.00000 0.00000 0.00676 37 5XZ 0.00000 0.00000 0.00014 -0.00196 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.00200 0.00000 39 3 N 1S 0.00311 -0.00020 0.00000 0.00000 0.00101 40 2S -0.00598 0.00040 0.00000 0.00000 -0.00140 41 2PX 0.00021 0.02679 0.00000 0.00000 -0.02980 42 2PY 0.00717 -0.00154 0.00000 0.00000 -0.01863 43 2PZ 0.00000 0.00000 0.00094 0.05064 0.00000 44 3S -0.00187 0.00190 0.00000 0.00000 0.00293 45 3PX 0.00038 0.01618 0.00000 0.00000 -0.02300 46 3PY 0.00146 -0.00147 0.00000 0.00000 -0.01315 47 3PZ 0.00000 0.00000 0.00056 0.03296 0.00000 48 4S 0.00533 0.01966 0.00000 0.00000 0.15287 49 4PX -0.00003 0.00127 0.00000 0.00000 -0.00107 50 4PY -0.00063 -0.00381 0.00000 0.00000 -0.03311 51 4PZ 0.00000 0.00000 0.00009 0.00622 0.00000 52 5XX 0.00040 -0.00004 0.00000 0.00000 -0.00091 53 5YY -0.00096 -0.00015 0.00000 0.00000 0.00442 54 5ZZ 0.00044 -0.00006 0.00000 0.00000 -0.00084 55 5XY 0.00002 -0.00173 0.00000 0.00000 0.00139 56 5XZ 0.00000 0.00000 0.00000 0.00003 0.00000 57 5YZ 0.00000 0.00000 -0.00006 -0.00197 0.00000 58 4 Cl 1S 0.00002 -0.00054 0.00000 0.00000 0.00106 59 2S -0.00026 0.00224 0.00000 0.00000 -0.00480 60 2PX 0.00014 -0.01126 0.00000 0.00000 -0.01880 61 2PY 0.00171 0.00511 0.00000 0.00000 0.01265 62 2PZ 0.00000 0.00000 -0.00154 -0.00348 0.00000 63 3S 0.00005 -0.00550 0.00000 0.00000 0.01977 64 3PX -0.00063 0.02980 0.00000 0.00000 0.03741 65 3PY -0.00472 -0.01458 0.00000 0.00000 -0.02918 66 3PZ 0.00000 0.00000 0.00478 0.00982 0.00000 67 4S 0.00024 0.00118 0.00000 0.00000 0.03977 68 4PX -0.00049 0.00998 0.00000 0.00000 -0.01746 69 4PY -0.00179 -0.00448 0.00000 0.00000 -0.00543 70 4PZ 0.00000 0.00000 0.00226 0.00911 0.00000 71 5S -0.00354 0.00057 0.00000 0.00000 -0.02464 72 5PX 0.00136 0.00145 0.00000 0.00000 0.00915 73 5PY -0.00094 0.00094 0.00000 0.00000 -0.01070 74 5PZ 0.00000 0.00000 0.00028 0.00339 0.00000 75 6XX 0.00007 -0.00120 0.00000 0.00000 -0.01638 76 6YY -0.00033 -0.00048 0.00000 0.00000 0.00631 77 6ZZ 0.00010 0.00093 0.00000 0.00000 0.00500 78 6XY 0.00047 0.00274 0.00000 0.00000 0.00311 79 6XZ 0.00000 0.00000 -0.00011 0.00412 0.00000 80 6YZ 0.00000 0.00000 0.00006 -0.00155 0.00000 21 22 23 24 25 21 2S 0.44658 22 2PX -0.08729 0.46820 23 2PY -0.09791 0.07749 0.43453 24 2PZ 0.00000 0.00000 0.00000 0.61717 25 3S 0.62448 -0.17276 -0.28262 0.00000 0.95283 26 3PX -0.03735 0.25721 0.04923 0.00000 -0.08391 27 3PY -0.04376 0.06487 0.17210 0.00000 -0.11170 28 3PZ 0.00000 0.00000 0.00000 0.39953 0.00000 29 4S 0.06120 0.15031 0.61955 0.00000 -0.10491 30 4PX -0.03582 0.00299 0.00729 0.00000 -0.04775 31 4PY -0.00312 0.07281 0.16770 0.00000 -0.06892 32 4PZ 0.00000 0.00000 0.00000 0.04972 0.00000 33 5XX -0.00688 0.03238 -0.01369 0.00000 -0.00545 34 5YY -0.01014 -0.00109 0.03446 0.00000 -0.02763 35 5ZZ -0.01416 -0.01141 -0.01147 0.00000 -0.01306 36 5XY -0.01488 0.01721 0.02183 0.00000 -0.02542 37 5XZ 0.00000 0.00000 0.00000 0.02401 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.03239 0.00000 39 3 N 1S -0.00159 0.00118 0.01292 0.00000 0.00344 40 2S 0.00474 -0.00238 -0.02913 0.00000 -0.00942 41 2PX 0.06583 -0.10841 -0.06302 0.00000 0.12876 42 2PY 0.04120 0.01895 0.13231 0.00000 0.06546 43 2PZ 0.00000 0.00000 0.00000 -0.28668 0.00000 44 3S -0.00308 -0.01221 -0.03207 0.00000 0.00551 45 3PX 0.05057 -0.08835 -0.04856 0.00000 0.09480 46 3PY 0.02727 0.01510 0.07038 0.00000 0.02865 47 3PZ 0.00000 0.00000 0.00000 -0.21668 0.00000 48 4S -0.25475 -0.17102 -0.34166 0.00000 -0.27594 49 4PX 0.00253 -0.00886 -0.00341 0.00000 0.00575 50 4PY 0.05668 0.03513 0.05981 0.00000 0.06824 51 4PZ 0.00000 0.00000 0.00000 -0.05014 0.00000 52 5XX 0.00202 0.00040 0.00477 0.00000 0.00376 53 5YY -0.00748 0.00077 -0.00144 0.00000 -0.01548 54 5ZZ 0.00185 0.00073 0.00484 0.00000 0.00357 55 5XY -0.00274 -0.00019 0.00281 0.00000 -0.00592 56 5XZ 0.00000 0.00000 0.00000 -0.00020 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00069 0.00000 58 4 Cl 1S -0.00411 0.00884 -0.00078 0.00000 -0.01073 59 2S 0.01877 -0.03735 0.00252 0.00000 0.04759 60 2PX 0.03527 0.16309 -0.04060 0.00000 0.05952 61 2PY -0.02047 -0.04528 0.02490 0.00000 -0.07398 62 2PZ 0.00000 0.00000 0.00000 0.00373 0.00000 63 3S -0.05608 0.07160 0.00161 0.00000 -0.14689 64 3PX -0.07830 -0.41565 0.09483 0.00000 -0.08451 65 3PY 0.05261 0.10950 -0.06693 0.00000 0.15547 66 3PZ 0.00000 0.00000 0.00000 -0.02069 0.00000 67 4S -0.08836 -0.03564 0.05534 0.00000 -0.15902 68 4PX 0.03699 -0.12225 -0.01721 0.00000 0.07348 69 4PY 0.00798 0.00687 -0.02799 0.00000 0.05328 70 4PZ 0.00000 0.00000 0.00000 -0.05570 0.00000 71 5S 0.05490 0.00085 0.01983 0.00000 0.05388 72 5PX -0.02059 -0.02042 -0.01075 0.00000 -0.01548 73 5PY 0.02283 -0.01280 -0.00879 0.00000 0.03440 74 5PZ 0.00000 0.00000 0.00000 -0.02593 0.00000 75 6XX 0.03582 0.02396 -0.03461 0.00000 0.05673 76 6YY -0.01346 0.00572 0.01928 0.00000 -0.02272 77 6ZZ -0.01009 -0.01687 0.00771 0.00000 -0.01409 78 6XY -0.00619 -0.03991 -0.00428 0.00000 -0.00495 79 6XZ 0.00000 0.00000 0.00000 -0.04456 0.00000 80 6YZ 0.00000 0.00000 0.00000 0.01850 0.00000 26 27 28 29 30 26 3PX 0.14609 27 3PY 0.03859 0.07642 28 3PZ 0.00000 0.00000 0.26500 29 4S 0.10539 0.27599 0.00000 1.89722 30 4PX 0.00278 0.00414 0.00000 0.00011 0.00495 31 4PY 0.04689 0.07127 0.00000 0.44793 0.00053 32 4PZ 0.00000 0.00000 0.03628 0.00000 0.00000 33 5XX 0.01739 -0.00193 0.00000 -0.01254 -0.00009 34 5YY 0.00017 0.01143 0.00000 0.04870 0.00087 35 5ZZ -0.00687 -0.00530 0.00000 -0.02757 0.00133 36 5XY 0.00744 0.00964 0.00000 0.02600 0.00019 37 5XZ 0.00000 0.00000 0.01538 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.01901 0.00000 0.00000 39 3 N 1S -0.00043 0.01273 0.00000 0.32316 0.00386 40 2S 0.00062 -0.02793 0.00000 -0.62407 -0.00785 41 2PX -0.09165 -0.04427 0.00000 -0.23489 -0.01578 42 2PY 0.01722 0.08252 0.00000 -0.02989 0.00820 43 2PZ 0.00000 0.00000 -0.23931 0.00000 0.00000 44 3S -0.00499 -0.01888 0.00000 -0.89105 -0.00394 45 3PX -0.06475 -0.03171 0.00000 -0.14598 -0.00905 46 3PY 0.01222 0.03791 0.00000 0.06164 0.00191 47 3PZ 0.00000 0.00000 -0.16941 0.00000 0.00000 48 4S -0.11382 -0.18702 0.00000 -1.28393 0.01338 49 4PX -0.00624 -0.00228 0.00000 -0.00643 -0.00070 50 4PY 0.02341 0.03536 0.00000 0.19711 -0.00292 51 4PZ 0.00000 0.00000 -0.03615 0.00000 0.00000 52 5XX 0.00040 0.00340 0.00000 0.01662 0.00042 53 5YY -0.00008 -0.00365 0.00000 0.02160 -0.00055 54 5ZZ 0.00057 0.00351 0.00000 0.02106 0.00050 55 5XY 0.00278 0.00214 0.00000 0.01680 0.00122 56 5XZ 0.00000 0.00000 -0.00015 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00454 0.00000 0.00000 58 4 Cl 1S 0.00220 0.00214 0.00000 -0.01317 -0.00535 59 2S -0.00813 -0.00996 0.00000 0.04857 0.02096 60 2PX 0.10507 -0.00507 0.00000 -0.08594 -0.01464 61 2PY -0.02450 -0.01356 0.00000 -0.24793 0.00420 62 2PZ 0.00000 0.00000 0.00669 0.00000 0.00000 63 3S 0.01005 0.01444 0.00000 -0.06608 -0.01736 64 3PX -0.24992 0.01680 0.00000 0.08761 -0.00397 65 3PY 0.05078 0.01883 0.00000 0.30090 -0.02067 66 3PZ 0.00000 0.00000 -0.02327 0.00000 0.00000 67 4S -0.03396 0.02331 0.00000 0.01862 -0.00281 68 4PX -0.07532 -0.01030 0.00000 0.00033 -0.00744 69 4PY -0.00086 0.00769 0.00000 0.14525 -0.00798 70 4PZ 0.00000 0.00000 -0.04152 0.00000 0.00000 71 5S 0.00189 0.00166 0.00000 0.03155 -0.00696 72 5PX -0.01319 -0.00264 0.00000 -0.01577 0.00189 73 5PY -0.00740 -0.00435 0.00000 0.00210 -0.00318 74 5PZ 0.00000 0.00000 -0.01870 0.00000 0.00000 75 6XX 0.01443 -0.01177 0.00000 -0.03102 -0.00278 76 6YY 0.00284 0.00804 0.00000 0.02665 0.00068 77 6ZZ -0.00885 0.00146 0.00000 0.00319 0.00119 78 6XY -0.02198 -0.00533 0.00000 -0.02084 0.00119 79 6XZ 0.00000 0.00000 -0.02934 0.00000 0.00000 80 6YZ 0.00000 0.00000 0.01185 0.00000 0.00000 31 32 33 34 35 31 4PY 0.11565 32 4PZ 0.00000 0.00887 33 5XX -0.00147 0.00000 0.00371 34 5YY 0.01439 0.00000 -0.00188 0.00383 35 5ZZ -0.00751 0.00000 -0.00012 -0.00052 0.00141 36 5XY 0.00668 0.00000 0.00033 0.00119 -0.00045 37 5XZ 0.00000 0.00062 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00220 0.00000 0.00000 0.00000 39 3 N 1S 0.06554 0.00000 -0.00082 0.00451 -0.00069 40 2S -0.12761 0.00000 0.00197 -0.00724 0.00173 41 2PX -0.07569 0.00000 -0.01148 -0.00252 0.00295 42 2PY -0.02605 0.00000 -0.00414 -0.00201 -0.00539 43 2PZ 0.00000 -0.05767 0.00000 0.00000 0.00000 44 3S -0.19916 0.00000 0.00217 -0.01452 0.00315 45 3PX -0.04737 0.00000 -0.00786 -0.00194 0.00218 46 3PY 0.01001 0.00000 -0.00221 0.00186 -0.00349 47 3PZ 0.00000 -0.03749 0.00000 0.00000 0.00000 48 4S -0.27950 0.00000 -0.00146 -0.01492 0.02709 49 4PX -0.00290 0.00000 -0.00062 -0.00019 0.00025 50 4PY 0.04092 0.00000 0.00087 0.00107 -0.00530 51 4PZ 0.00000 -0.00708 0.00000 0.00000 0.00000 52 5XX 0.00263 0.00000 -0.00019 0.00007 -0.00024 53 5YY 0.00776 0.00000 0.00006 0.00121 0.00023 54 5ZZ 0.00362 0.00000 -0.00018 0.00014 -0.00025 55 5XY 0.00498 0.00000 0.00041 0.00014 -0.00005 56 5XZ 0.00000 -0.00005 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00231 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00051 0.00000 0.00208 -0.00035 -0.00079 59 2S -0.00265 0.00000 -0.00972 0.00163 0.00336 60 2PX 0.00612 0.00000 0.01422 -0.00348 -0.00659 61 2PY -0.03753 0.00000 -0.01151 0.01149 0.00323 62 2PZ 0.00000 0.02277 0.00000 0.00000 0.00000 63 3S 0.00538 0.00000 0.01735 -0.00204 -0.00387 64 3PX -0.02290 0.00000 -0.02885 0.00681 0.01091 65 3PY 0.03040 0.00000 0.02684 -0.02912 -0.00397 66 3PZ 0.00000 -0.05803 0.00000 0.00000 0.00000 67 4S 0.01027 0.00000 0.00093 0.00452 0.00110 68 4PX -0.01865 0.00000 -0.00611 -0.00344 0.00202 69 4PY 0.01199 0.00000 0.00965 -0.01274 -0.00016 70 4PZ 0.00000 -0.03213 0.00000 0.00000 0.00000 71 5S 0.01302 0.00000 -0.00167 0.00270 -0.00310 72 5PX -0.00883 0.00000 -0.00038 -0.00154 0.00179 73 5PY -0.00177 0.00000 -0.00015 -0.00130 -0.00039 74 5PZ 0.00000 -0.00623 0.00000 0.00000 0.00000 75 6XX -0.00669 0.00000 0.00289 -0.00318 -0.00109 76 6YY 0.00673 0.00000 -0.00031 0.00129 -0.00015 77 6ZZ 0.00010 0.00000 -0.00172 0.00108 0.00069 78 6XY -0.00705 0.00000 -0.00305 0.00077 0.00151 79 6XZ 0.00000 -0.00310 0.00000 0.00000 0.00000 80 6YZ 0.00000 0.00098 0.00000 0.00000 0.00000 36 37 38 39 40 36 5XY 0.00326 37 5XZ 0.00000 0.00159 38 5YZ 0.00000 0.00085 0.00262 39 3 N 1S 0.00043 0.00000 0.00000 2.07568 40 2S -0.00105 0.00000 0.00000 -0.15843 0.49309 41 2PX 0.01262 0.00000 0.00000 -0.00095 0.00171 42 2PY 0.00508 0.00000 0.00000 -0.06187 0.12675 43 2PZ 0.00000 -0.00973 0.00143 0.00000 0.00000 44 3S -0.00009 0.00000 0.00000 -0.29557 0.66776 45 3PX 0.00430 0.00000 0.00000 -0.00105 0.00217 46 3PY 0.00217 0.00000 0.00000 -0.01008 0.02178 47 3PZ 0.00000 -0.00696 -0.00293 0.00000 0.00000 48 4S -0.01400 0.00000 0.00000 -0.23770 0.41014 49 4PX 0.00042 0.00000 0.00000 0.00055 -0.00108 50 4PY 0.00252 0.00000 0.00000 0.03098 -0.04400 51 4PZ 0.00000 -0.00149 -0.00175 0.00000 0.00000 52 5XX 0.00017 0.00000 0.00000 -0.01169 -0.01032 53 5YY 0.00006 0.00000 0.00000 -0.00701 -0.01613 54 5ZZ 0.00017 0.00000 0.00000 -0.00986 -0.01413 55 5XY -0.00161 0.00000 0.00000 -0.00004 0.00011 56 5XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 57 5YZ 0.00000 0.00013 -0.00137 0.00000 0.00000 58 4 Cl 1S -0.00086 0.00000 0.00000 0.00014 -0.00036 59 2S 0.00401 0.00000 0.00000 -0.00074 0.00182 60 2PX -0.00449 0.00000 0.00000 -0.00017 0.00059 61 2PY -0.00648 0.00000 0.00000 0.00045 -0.00175 62 2PZ 0.00000 -0.01108 0.00650 0.00000 0.00000 63 3S -0.00732 0.00000 0.00000 0.00115 -0.00301 64 3PX 0.00633 0.00000 0.00000 -0.00013 -0.00092 65 3PY 0.01573 0.00000 0.00000 -0.00146 0.00478 66 3PZ 0.00000 0.02656 -0.01705 0.00000 0.00000 67 4S -0.00062 0.00000 0.00000 0.00337 -0.00803 68 4PX 0.00060 0.00000 0.00000 -0.00197 0.00411 69 4PY 0.00647 0.00000 0.00000 0.00136 -0.00220 70 4PZ 0.00000 0.01107 -0.01042 0.00000 0.00000 71 5S -0.00040 0.00000 0.00000 -0.01079 0.02270 72 5PX 0.00047 0.00000 0.00000 0.00381 -0.00790 73 5PY -0.00022 0.00000 0.00000 -0.00412 0.00906 74 5PZ 0.00000 0.00062 -0.00188 0.00000 0.00000 75 6XX -0.00194 0.00000 0.00000 -0.00082 0.00222 76 6YY 0.00186 0.00000 0.00000 0.00055 -0.00130 77 6ZZ 0.00007 0.00000 0.00000 0.00009 -0.00017 78 6XY -0.00134 0.00000 0.00000 0.00024 -0.00055 79 6XZ 0.00000 -0.00216 -0.00188 0.00000 0.00000 80 6YZ 0.00000 0.00096 0.00085 0.00000 0.00000 41 42 43 44 45 41 2PX 0.36965 42 2PY -0.01623 0.45202 43 2PZ 0.00000 0.00000 0.58712 44 3S 0.01484 0.34712 0.00000 0.99241 45 3PX 0.19847 -0.01107 0.00000 0.00950 0.10925 46 3PY -0.01394 0.14887 0.00000 0.08343 -0.00878 47 3PZ 0.00000 0.00000 0.34681 0.00000 0.00000 48 4S 0.16716 -0.18670 0.00000 0.50062 0.10260 49 4PX 0.01435 -0.00326 0.00000 -0.00170 0.00794 50 4PY -0.03180 0.06965 0.00000 -0.03718 -0.01943 51 4PZ 0.00000 0.00000 0.05450 0.00000 0.00000 52 5XX -0.00055 0.01149 0.00000 -0.00753 -0.00038 53 5YY -0.00035 -0.04354 0.00000 -0.03925 -0.00037 54 5ZZ -0.00062 0.01005 0.00000 -0.01292 -0.00043 55 5XY -0.03112 0.00069 0.00000 -0.00095 -0.01600 56 5XZ 0.00000 0.00000 0.00024 0.00000 0.00000 57 5YZ 0.00000 0.00000 -0.03496 0.00000 0.00000 58 4 Cl 1S -0.00430 0.00009 0.00000 -0.00049 -0.00211 59 2S 0.01800 -0.00111 0.00000 0.00395 0.00872 60 2PX -0.05934 -0.00790 0.00000 -0.01425 -0.03645 61 2PY 0.03803 0.01087 0.00000 0.00114 0.02501 62 2PZ 0.00000 0.00000 -0.03422 0.00000 0.00000 63 3S -0.04669 0.00041 0.00000 0.00020 -0.02420 64 3PX 0.15797 0.02162 0.00000 0.02676 0.09972 65 3PY -0.10035 -0.03030 0.00000 0.00560 -0.06733 66 3PZ 0.00000 0.00000 0.09384 0.00000 0.00000 67 4S -0.01270 0.00737 0.00000 -0.00378 -0.00525 68 4PX 0.06511 0.00373 0.00000 0.01419 0.04045 69 4PY -0.04675 -0.01862 0.00000 -0.00240 -0.02913 70 4PZ 0.00000 0.00000 0.07233 0.00000 0.00000 71 5S 0.00833 -0.02382 0.00000 0.00744 0.00519 72 5PX 0.00849 0.00769 0.00000 -0.00068 0.00502 73 5PY 0.00525 -0.00966 0.00000 0.00659 0.00365 74 5PZ 0.00000 0.00000 0.02826 0.00000 0.00000 75 6XX -0.00306 -0.00630 0.00000 0.00007 -0.00147 76 6YY 0.00022 0.00314 0.00000 -0.00149 -0.00117 77 6ZZ 0.00124 0.00022 0.00000 0.00017 0.00129 78 6XY 0.00933 -0.00383 0.00000 -0.00010 0.00741 79 6XZ 0.00000 0.00000 0.02491 0.00000 0.00000 80 6YZ 0.00000 0.00000 -0.00748 0.00000 0.00000 46 47 48 49 50 46 3PY 0.05275 47 3PZ 0.00000 0.21030 48 4S -0.11111 0.00000 1.13120 49 4PX -0.00154 0.00000 0.00570 0.00069 50 4PY 0.03068 0.00000 -0.20375 -0.00128 0.04093 51 4PZ 0.00000 0.03491 0.00000 0.00000 0.00000 52 5XX 0.00434 0.00000 -0.01819 -0.00007 0.00364 53 5YY -0.01352 0.00000 0.00954 0.00022 -0.00564 54 5ZZ 0.00402 0.00000 -0.02080 -0.00007 0.00385 55 5XY 0.00079 0.00000 -0.01138 -0.00111 0.00214 56 5XZ 0.00000 0.00016 0.00000 0.00000 0.00000 57 5YZ 0.00000 -0.01880 0.00000 0.00000 0.00000 58 4 Cl 1S -0.00012 0.00000 0.00517 -0.00047 -0.00118 59 2S -0.00073 0.00000 -0.01322 0.00191 0.00306 60 2PX 0.00395 0.00000 -0.00337 -0.00843 0.00246 61 2PY 0.00669 0.00000 0.26013 -0.00506 -0.05334 62 2PZ 0.00000 -0.03018 0.00000 0.00000 0.00000 63 3S -0.00158 0.00000 0.03673 -0.00124 -0.00767 64 3PX -0.00329 0.00000 0.04213 0.01292 -0.01105 65 3PY -0.01957 0.00000 -0.40665 0.00232 0.08654 66 3PZ 0.00000 0.08186 0.00000 0.00000 0.00000 67 4S 0.00097 0.00000 0.03500 0.00063 -0.00929 68 4PX -0.00300 0.00000 -0.01504 0.00491 0.00419 69 4PY -0.01180 0.00000 -0.17511 0.00182 0.03657 70 4PZ 0.00000 0.05870 0.00000 0.00000 0.00000 71 5S -0.00365 0.00000 -0.01989 0.00020 0.00290 72 5PX -0.00006 0.00000 0.01111 0.00075 -0.00171 73 5PY -0.00344 0.00000 -0.01013 0.00063 0.00233 74 5PZ 0.00000 0.01958 0.00000 0.00000 0.00000 75 6XX -0.00207 0.00000 -0.00520 -0.00050 0.00207 76 6YY 0.00162 0.00000 -0.01184 0.00003 0.00190 77 6ZZ -0.00010 0.00000 0.00902 0.00018 -0.00218 78 6XY -0.00233 0.00000 0.02997 0.00066 -0.00640 79 6XZ 0.00000 0.01746 0.00000 0.00000 0.00000 80 6YZ 0.00000 -0.00565 0.00000 0.00000 0.00000 51 52 53 54 55 51 4PZ 0.00642 52 5XX 0.00000 0.00080 53 5YY 0.00000 -0.00091 0.00464 54 5ZZ 0.00000 0.00086 -0.00074 0.00095 55 5XY 0.00000 0.00003 0.00002 0.00002 0.00283 56 5XZ 0.00003 0.00000 0.00000 0.00000 0.00000 57 5YZ -0.00232 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 -0.00001 0.00012 0.00000 0.00035 59 2S 0.00000 -0.00003 -0.00032 -0.00003 -0.00154 60 2PX 0.00000 -0.00053 -0.00007 -0.00023 0.00191 61 2PY 0.00000 -0.00014 -0.00013 0.00015 -0.00254 62 2PZ -0.00823 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 -0.00010 0.00079 -0.00010 0.00444 64 3PX 0.00000 0.00102 -0.00065 0.00035 -0.00597 65 3PY 0.00000 0.00010 -0.00058 -0.00073 0.00725 66 3PZ 0.02234 0.00000 0.00000 0.00000 0.00000 67 4S 0.00000 0.00030 0.00107 0.00027 0.00229 68 4PX 0.00000 0.00028 -0.00134 0.00000 -0.00315 69 4PY 0.00000 0.00002 0.00026 -0.00037 0.00424 70 4PZ 0.01489 0.00000 0.00000 0.00000 0.00000 71 5S 0.00000 -0.00140 0.00292 -0.00154 -0.00062 72 5PX 0.00000 0.00050 -0.00114 0.00051 -0.00040 73 5PY 0.00000 -0.00049 0.00061 -0.00060 -0.00012 74 5PZ 0.00409 0.00000 0.00000 0.00000 0.00000 75 6XX 0.00000 -0.00021 -0.00030 -0.00019 -0.00005 76 6YY 0.00000 0.00012 0.00020 0.00012 -0.00024 77 6ZZ 0.00000 -0.00001 0.00018 -0.00001 0.00016 78 6XY 0.00000 -0.00013 0.00027 -0.00013 -0.00004 79 6XZ 0.00367 0.00000 0.00000 0.00000 0.00000 80 6YZ -0.00130 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 5XZ 0.00000 57 5YZ -0.00001 0.00271 58 4 Cl 1S 0.00000 0.00000 2.16103 59 2S 0.00000 0.00000 -0.61929 2.39467 60 2PX 0.00000 0.00000 -0.00506 0.02354 2.06480 61 2PY 0.00000 0.00000 0.00230 -0.00971 0.02778 62 2PZ -0.00023 -0.00073 0.00000 0.00000 0.00000 63 3S 0.00000 0.00000 0.05293 -0.46607 -0.05023 64 3PX 0.00000 0.00000 0.01279 -0.06027 -0.19917 65 3PY 0.00000 0.00000 -0.00593 0.02530 -0.07431 66 3PZ 0.00051 0.00212 0.00000 0.00000 0.00000 67 4S 0.00000 0.00000 0.07394 -0.30505 -0.06579 68 4PX 0.00000 0.00000 0.00414 -0.02040 -0.09677 69 4PY 0.00000 0.00000 -0.00195 0.00837 -0.05587 70 4PZ 0.00026 0.00052 0.00000 0.00000 0.00000 71 5S 0.00000 0.00000 -0.00002 -0.00218 0.02247 72 5PX 0.00000 0.00000 -0.00094 0.00329 -0.01298 73 5PY 0.00000 0.00000 -0.00074 0.00322 -0.00548 74 5PZ 0.00004 -0.00077 0.00000 0.00000 0.00000 75 6XX 0.00000 0.00000 0.02296 -0.02752 0.01805 76 6YY 0.00000 0.00000 0.02243 -0.02520 -0.00371 77 6ZZ 0.00000 0.00000 0.02186 -0.02254 -0.00696 78 6XY 0.00000 0.00000 -0.00089 0.00407 -0.01182 79 6XZ 0.00001 -0.00051 0.00000 0.00000 0.00000 80 6YZ 0.00000 0.00001 0.00000 0.00000 0.00000 61 62 63 64 65 61 2PY 2.12405 62 2PZ 0.00000 2.13290 63 3S 0.02609 0.00000 1.27836 64 3PX -0.07458 0.00000 0.12318 0.66773 65 3PY -0.35659 0.00000 -0.06560 0.19502 1.07859 66 3PZ 0.00000 -0.38054 0.00000 0.00000 0.00000 67 4S 0.01786 0.00000 0.53913 0.16872 -0.04007 68 4PX -0.04994 0.00000 0.04588 0.18984 0.13006 69 4PY -0.21757 0.00000 -0.02582 0.14607 0.50184 70 4PZ 0.00000 -0.23371 0.00000 0.00000 0.00000 71 5S 0.00518 0.00000 0.00857 -0.01373 -0.01360 72 5PX -0.01021 0.00000 -0.00301 0.03758 0.02592 73 5PY -0.00964 0.00000 -0.00658 0.01879 0.04472 74 5PZ 0.00000 -0.01865 0.00000 0.00000 0.00000 75 6XX -0.00254 0.00000 -0.01022 -0.05327 0.00769 76 6YY -0.00370 0.00000 -0.01591 0.00931 0.01104 77 6ZZ 0.00382 0.00000 -0.02157 0.01839 -0.00981 78 6XY 0.00967 0.00000 -0.00935 0.03382 -0.02814 79 6XZ 0.00000 0.00552 0.00000 0.00000 0.00000 80 6YZ 0.00000 -0.00322 0.00000 0.00000 0.00000 66 67 68 69 70 66 3PZ 1.13934 67 4S 0.00000 0.26344 68 4PX 0.00000 0.04041 0.07003 69 4PY 0.00000 -0.00481 0.07367 0.24100 70 4PZ 0.55067 0.00000 0.00000 0.00000 0.27086 71 5S 0.00000 -0.00332 -0.00010 -0.00951 0.00000 72 5PX 0.00000 0.00552 0.01089 0.01567 0.00000 73 5PY 0.00000 -0.00398 0.01108 0.02122 0.00000 74 5PZ 0.06939 0.00000 0.00000 0.00000 0.03540 75 6XX 0.00000 -0.01753 -0.00844 -0.00157 0.00000 76 6YY 0.00000 -0.00120 0.00046 0.00559 0.00000 77 6ZZ 0.00000 -0.00183 0.00240 -0.00224 0.00000 78 6XY 0.00000 0.00366 0.00702 -0.00883 0.00000 79 6XZ -0.01591 0.00000 0.00000 0.00000 -0.00430 80 6YZ 0.00920 0.00000 0.00000 0.00000 0.00307 71 72 73 74 75 71 5S 0.01736 72 5PX -0.00734 0.00497 73 5PY 0.00370 0.00020 0.00381 74 5PZ 0.00000 0.00000 0.00000 0.00550 75 6XX 0.00299 -0.00296 0.00100 0.00000 0.00818 76 6YY -0.00067 0.00052 -0.00017 0.00000 -0.00163 77 6ZZ -0.00127 0.00111 -0.00033 0.00000 -0.00195 78 6XY -0.00155 0.00198 -0.00025 0.00000 -0.00308 79 6XZ 0.00000 0.00000 0.00000 0.00096 0.00000 80 6YZ 0.00000 0.00000 0.00000 -0.00018 0.00000 76 77 78 79 80 76 6YY 0.00210 77 6ZZ 0.00124 0.00204 78 6XY -0.00026 0.00199 0.00413 79 6XZ 0.00000 0.00000 0.00000 0.00355 80 6YZ 0.00000 0.00000 0.00000 -0.00148 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06153 2 2S -0.02959 0.45133 3 2PX 0.00000 0.00000 0.53751 4 2PY 0.00000 0.00000 0.00000 0.51808 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.52983 6 3S -0.03239 0.35169 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15324 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.02487 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.14328 10 4S 0.01360 -0.18674 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00348 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.08337 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00312 14 5XX -0.00047 -0.01095 0.00000 0.00000 0.00000 15 5YY -0.00084 0.00001 0.00000 0.00000 0.00000 16 5ZZ -0.00042 -0.01215 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 N 1S 0.00000 -0.00020 0.00000 -0.00146 0.00000 21 2S -0.00023 0.00481 0.00000 0.02583 0.00000 22 2PX 0.00000 0.00000 0.01087 0.00000 0.00000 23 2PY -0.00256 0.04931 0.00000 0.09622 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.02167 25 3S 0.00209 -0.03305 0.00000 0.01781 0.00000 26 3PX 0.00000 0.00000 0.00747 0.00000 0.00000 27 3PY -0.00269 0.02719 0.00000 0.02703 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.02630 29 4S -0.00846 0.11103 0.00000 0.04328 0.00000 30 4PX 0.00000 0.00000 -0.00158 0.00000 0.00000 31 4PY -0.00334 0.04151 0.00000 -0.00575 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 33 5XX 0.00001 -0.00089 0.00000 -0.00175 0.00000 34 5YY -0.00090 0.01074 0.00000 0.00868 0.00000 35 5ZZ 0.00001 -0.00075 0.00000 -0.00178 0.00000 36 5XY 0.00000 0.00000 0.00602 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00666 39 3 N 1S 0.00000 -0.00014 0.00000 -0.00123 0.00000 40 2S -0.00019 0.00364 0.00000 0.02253 0.00000 41 2PX 0.00000 0.00000 0.03002 0.00000 0.00000 42 2PY -0.00273 0.05257 0.00000 0.09763 0.00000 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.02281 44 3S 0.00254 -0.04015 0.00000 0.00598 0.00000 45 3PX 0.00000 0.00000 0.03771 0.00000 0.00000 46 3PY -0.00299 0.02962 0.00000 0.02479 0.00000 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.02545 48 4S 0.00195 -0.01767 0.00000 0.03978 0.00000 49 4PX 0.00000 0.00000 0.00150 0.00000 0.00000 50 4PY -0.00010 0.00356 0.00000 -0.00500 0.00000 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00045 52 5XX 0.00001 -0.00070 0.00000 -0.00161 0.00000 53 5YY -0.00096 0.01163 0.00000 0.01075 0.00000 54 5ZZ 0.00001 -0.00069 0.00000 -0.00165 0.00000 55 5XY 0.00000 0.00000 0.00763 0.00000 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00668 58 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 -0.00004 -0.00028 -0.00010 0.00000 64 3PX 0.00000 -0.00009 0.00005 -0.00044 0.00000 65 3PY 0.00001 -0.00068 -0.00039 -0.00084 0.00000 66 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00023 67 4S -0.00003 0.00066 -0.00129 0.00049 0.00000 68 4PX -0.00008 0.00164 -0.00039 0.00005 0.00000 69 4PY 0.00026 -0.00490 -0.00294 -0.00250 0.00000 70 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00230 71 5S -0.00065 0.00911 0.00018 0.00036 0.00000 72 5PX -0.00036 0.00480 0.00001 0.00033 0.00000 73 5PY -0.00014 0.00170 -0.00010 -0.00003 0.00000 74 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00040 75 6XX 0.00000 -0.00002 0.00000 -0.00005 0.00000 76 6YY 0.00000 0.00002 0.00003 0.00004 0.00000 77 6ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 6XY 0.00000 0.00000 0.00005 0.00003 0.00000 79 6XZ 0.00000 0.00000 0.00000 0.00000 0.00001 80 6YZ 0.00000 0.00000 0.00000 0.00000 0.00001 6 7 8 9 10 6 3S 0.53848 7 3PX 0.00000 0.16335 8 3PY 0.00000 0.00000 0.03745 9 3PZ 0.00000 0.00000 0.00000 0.14466 10 4S -0.44428 0.00000 0.00000 0.00000 0.65616 11 4PX 0.00000 0.00743 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.02186 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00610 0.00000 14 5XX -0.00949 0.00000 0.00000 0.00000 0.00522 15 5YY -0.00952 0.00000 0.00000 0.00000 0.00848 16 5ZZ -0.01047 0.00000 0.00000 0.00000 0.00590 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 N 1S 0.00196 0.00000 0.00311 0.00000 -0.00302 21 2S -0.02726 0.00000 -0.03117 0.00000 0.04355 22 2PX 0.00000 0.01180 0.00000 0.00000 0.00000 23 2PY 0.05506 0.00000 0.01266 0.00000 -0.02433 24 2PZ 0.00000 0.00000 0.00000 0.02661 0.00000 25 3S -0.15181 0.00000 -0.06175 0.00000 0.21924 26 3PX 0.00000 0.00527 0.00000 0.00000 0.00000 27 3PY 0.03792 0.00000 0.00233 0.00000 -0.03106 28 3PZ 0.00000 0.00000 0.00000 0.03253 0.00000 29 4S 0.30400 0.00000 -0.01350 0.00000 -0.61892 30 4PX 0.00000 -0.00352 0.00000 0.00000 0.00000 31 4PY 0.08883 0.00000 0.00133 0.00000 -0.10705 32 4PZ 0.00000 0.00000 0.00000 -0.00011 0.00000 33 5XX -0.00276 0.00000 -0.00120 0.00000 0.00369 34 5YY 0.01381 0.00000 0.00206 0.00000 -0.01271 35 5ZZ -0.00169 0.00000 0.00017 0.00000 0.00193 36 5XY 0.00000 0.00350 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00353 0.00000 39 3 N 1S 0.00291 0.00000 0.00407 0.00000 -0.00416 40 2S -0.03959 0.00000 -0.04346 0.00000 0.06067 41 2PX 0.00000 0.04408 0.00000 0.00000 0.00000 42 2PY 0.06996 0.00000 0.01309 0.00000 -0.02065 43 2PZ 0.00000 0.00000 0.00000 0.03222 0.00000 44 3S -0.18947 0.00000 -0.07964 0.00000 0.25517 45 3PX 0.00000 0.05860 0.00000 0.00000 0.00000 46 3PY 0.04716 0.00000 0.00194 0.00000 -0.01843 47 3PZ 0.00000 0.00000 0.00000 0.03849 0.00000 48 4S -0.04470 0.00000 -0.01480 0.00000 0.17580 49 4PX 0.00000 0.00363 0.00000 0.00000 0.00000 50 4PY 0.01198 0.00000 0.00069 0.00000 -0.00075 51 4PZ 0.00000 0.00000 0.00000 0.00132 0.00000 52 5XX -0.00202 0.00000 0.00001 0.00000 0.00125 53 5YY 0.01616 0.00000 0.00262 0.00000 -0.01239 54 5ZZ -0.00165 0.00000 0.00032 0.00000 0.00069 55 5XY 0.00000 0.00436 0.00000 0.00000 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00364 0.00000 58 4 Cl 1S 0.00000 -0.00001 0.00000 0.00000 0.00001 59 2S -0.00001 0.00023 0.00002 0.00000 -0.00044 60 2PX 0.00002 0.00005 0.00018 0.00000 -0.00020 61 2PY 0.00020 0.00005 0.00015 0.00000 -0.00018 62 2PZ 0.00000 0.00000 0.00000 0.00007 0.00000 63 3S 0.00106 -0.00324 0.00161 0.00000 0.00022 64 3PX -0.00018 -0.00145 -0.00407 0.00000 0.00315 65 3PY -0.00970 -0.00181 -0.00407 0.00000 0.01222 66 3PZ 0.00000 0.00000 0.00000 -0.00360 0.00000 67 4S 0.00647 -0.00307 0.00472 0.00000 -0.01798 68 4PX 0.00852 -0.00114 0.00063 0.00000 -0.01036 69 4PY -0.01866 -0.00480 -0.00309 0.00000 0.01574 70 4PZ 0.00000 0.00000 0.00000 -0.00852 0.00000 71 5S 0.01534 0.00049 -0.00046 0.00000 -0.02189 72 5PX 0.00799 0.00015 -0.00020 0.00000 -0.00856 73 5PY -0.00060 -0.00009 0.00006 0.00000 0.00291 74 5PZ 0.00000 0.00000 0.00000 -0.00125 0.00000 75 6XX -0.00078 -0.00010 -0.00099 0.00000 0.00408 76 6YY 0.00048 0.00048 0.00031 0.00000 -0.00212 77 6ZZ 0.00012 -0.00009 0.00014 0.00000 -0.00113 78 6XY -0.00004 0.00021 -0.00009 0.00000 0.00005 79 6XZ 0.00000 0.00000 0.00000 0.00012 0.00000 80 6YZ 0.00000 0.00000 0.00000 0.00009 0.00000 11 12 13 14 15 11 4PX 0.00162 12 4PY 0.00000 0.93963 13 4PZ 0.00000 0.00000 0.00077 14 5XX 0.00000 0.00000 0.00000 0.00091 15 5YY 0.00000 0.00000 0.00000 -0.00015 0.00295 16 5ZZ 0.00000 0.00000 0.00000 0.00030 -0.00014 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 N 1S 0.00000 0.00581 0.00000 0.00000 -0.00102 21 2S 0.00000 -0.04711 0.00000 -0.00052 0.00914 22 2PX -0.00078 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.01787 0.00000 -0.00086 -0.00188 24 2PZ 0.00000 0.00000 0.00114 0.00000 0.00000 25 3S 0.00000 -0.04400 0.00000 -0.00094 0.01350 26 3PX -0.00267 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.04585 0.00000 -0.00059 -0.00116 28 3PZ 0.00000 0.00000 0.00204 0.00000 0.00000 29 4S 0.00000 -0.63998 0.00000 -0.00224 -0.00857 30 4PX -0.00087 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.16476 0.00000 -0.00105 -0.00196 32 4PZ 0.00000 0.00000 -0.00060 0.00000 0.00000 33 5XX 0.00000 0.00133 0.00000 0.00008 -0.00008 34 5YY 0.00000 -0.00772 0.00000 -0.00021 -0.00040 35 5ZZ 0.00000 0.00774 0.00000 0.00002 -0.00013 36 5XY 0.00001 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00005 0.00000 0.00000 39 3 N 1S 0.00000 0.01283 0.00000 0.00000 -0.00110 40 2S 0.00000 -0.12838 0.00000 -0.00045 0.00984 41 2PX 0.00262 0.00000 0.00000 0.00000 0.00000 42 2PY 0.00000 0.00373 0.00000 -0.00059 -0.00580 43 2PZ 0.00000 0.00000 0.00151 0.00000 0.00000 44 3S 0.00000 -0.28689 0.00000 -0.00066 0.01500 45 3PX 0.00589 0.00000 0.00000 0.00000 0.00000 46 3PY 0.00000 0.01856 0.00000 -0.00040 -0.00190 47 3PZ 0.00000 0.00000 0.00293 0.00000 0.00000 48 4S 0.00000 -0.49173 0.00000 0.00010 0.00148 49 4PX 0.00062 0.00000 0.00000 0.00000 0.00000 50 4PY 0.00000 0.09198 0.00000 -0.00009 -0.00046 51 4PZ 0.00000 0.00000 0.00037 0.00000 0.00000 52 5XX 0.00000 0.00456 0.00000 0.00004 -0.00004 53 5YY 0.00000 0.00091 0.00000 -0.00015 -0.00084 54 5ZZ 0.00000 0.00543 0.00000 0.00001 -0.00009 55 5XY 0.00008 0.00000 0.00000 0.00000 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00005 0.00000 0.00000 58 4 Cl 1S 0.00002 0.00003 0.00000 0.00000 0.00000 59 2S -0.00055 -0.00073 0.00000 0.00000 0.00000 60 2PX -0.00001 -0.00014 0.00000 0.00000 0.00000 61 2PY 0.00011 0.00071 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 63 3S 0.00119 0.00704 0.00000 0.00003 -0.00005 64 3PX 0.00000 -0.00125 0.00000 -0.00001 0.00005 65 3PY -0.00110 -0.00875 0.00000 0.00014 0.00004 66 3PZ 0.00000 0.00000 0.00071 0.00000 0.00000 67 4S 0.00068 0.00215 0.00000 0.00009 -0.00039 68 4PX 0.00024 -0.00073 0.00000 -0.00005 -0.00036 69 4PY -0.00144 -0.00182 0.00000 0.00054 0.00002 70 4PZ 0.00000 0.00000 0.00097 0.00000 0.00000 71 5S -0.00006 -0.01102 0.00000 -0.00047 0.00054 72 5PX 0.00018 -0.00465 0.00000 -0.00022 0.00023 73 5PY 0.00001 0.00081 0.00000 -0.00010 0.00029 74 5PZ 0.00000 0.00000 0.00025 0.00000 0.00000 75 6XX 0.00007 0.00182 0.00000 0.00000 0.00002 76 6YY -0.00006 -0.00291 0.00000 0.00000 -0.00001 77 6ZZ -0.00002 0.00069 0.00000 0.00000 0.00000 78 6XY 0.00000 -0.00023 0.00000 0.00000 0.00000 79 6XZ 0.00000 0.00000 0.00001 0.00000 0.00000 80 6YZ 0.00000 0.00000 0.00001 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00108 17 5XY 0.00000 0.00332 18 5XZ 0.00000 0.00000 0.00002 19 5YZ 0.00000 0.00000 0.00000 0.00625 20 2 N 1S 0.00000 0.00000 0.00000 0.00000 2.06936 21 2S -0.00047 0.00000 0.00000 0.00000 -0.03111 22 2PX 0.00000 0.00658 0.00000 0.00000 0.00000 23 2PY -0.00101 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.01116 0.00000 25 3S -0.00058 0.00000 0.00000 0.00000 -0.04855 26 3PX 0.00000 0.00408 0.00000 0.00000 0.00000 27 3PY -0.00104 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00806 0.00000 29 4S -0.00396 0.00000 0.00000 0.00000 -0.00533 30 4PX 0.00000 0.00005 0.00000 0.00000 0.00000 31 4PY -0.00150 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00029 0.00000 33 5XX 0.00001 0.00000 0.00000 0.00000 -0.00070 34 5YY -0.00018 0.00000 0.00000 0.00000 -0.00051 35 5ZZ 0.00007 0.00000 0.00000 0.00000 -0.00049 36 5XY 0.00000 0.00017 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00002 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00076 0.00000 39 3 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 2S -0.00047 0.00000 0.00000 0.00000 0.00000 41 2PX 0.00000 0.00548 0.00000 0.00000 0.00000 42 2PY -0.00080 0.00000 0.00000 0.00000 0.00000 43 2PZ 0.00000 0.00000 0.00000 0.01035 0.00000 44 3S -0.00051 0.00000 0.00000 0.00000 0.00001 45 3PX 0.00000 0.00340 0.00000 0.00000 0.00000 46 3PY -0.00067 0.00000 0.00000 0.00000 0.00011 47 3PZ 0.00000 0.00000 0.00000 0.00693 0.00000 48 4S 0.00157 0.00000 0.00000 0.00000 0.00281 49 4PX 0.00000 0.00006 0.00000 0.00000 0.00000 50 4PY 0.00020 0.00000 0.00000 0.00000 0.00142 51 4PZ 0.00000 0.00000 0.00000 0.00028 0.00000 52 5XX 0.00002 0.00000 0.00000 0.00000 0.00000 53 5YY -0.00020 0.00000 0.00000 0.00000 0.00000 54 5ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 55 5XY 0.00000 0.00066 0.00000 0.00000 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00075 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 0.00007 0.00000 0.00000 0.00010 64 3PX 0.00000 0.00054 0.00000 0.00000 -0.00050 65 3PY -0.00002 0.00032 0.00000 0.00000 -0.00015 66 3PZ 0.00000 0.00000 0.00002 -0.00004 0.00000 67 4S 0.00001 -0.00004 0.00000 0.00000 0.00124 68 4PX 0.00005 0.00038 0.00000 0.00000 0.00121 69 4PY -0.00019 0.00024 0.00000 0.00000 -0.00014 70 4PZ 0.00000 0.00000 0.00006 -0.00030 0.00000 71 5S -0.00047 -0.00001 0.00000 0.00000 -0.00089 72 5PX -0.00022 -0.00001 0.00000 0.00000 -0.00043 73 5PY -0.00018 0.00000 0.00000 0.00000 -0.00019 74 5PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 75 6XX 0.00000 0.00001 0.00000 0.00000 -0.00009 76 6YY 0.00000 0.00001 0.00000 0.00000 0.00001 77 6ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 6XY 0.00000 0.00004 0.00000 0.00000 -0.00001 79 6XZ 0.00000 0.00000 0.00000 0.00001 0.00000 80 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.44658 22 2PX 0.00000 0.46820 23 2PY 0.00000 0.00000 0.43453 24 2PZ 0.00000 0.00000 0.00000 0.61717 25 3S 0.48429 0.00000 0.00000 0.00000 0.95283 26 3PX 0.00000 0.13357 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.08937 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.20747 0.00000 29 4S 0.02506 0.00000 0.00000 0.00000 -0.08130 30 4PX 0.00000 0.00051 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.02834 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00840 0.00000 33 5XX -0.00438 0.00000 0.00000 0.00000 -0.00365 34 5YY -0.00645 0.00000 0.00000 0.00000 -0.01852 35 5ZZ -0.00901 0.00000 0.00000 0.00000 -0.00875 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 N 1S 0.00000 0.00000 0.00000 0.00000 0.00001 40 2S 0.00000 0.00000 -0.00002 0.00000 -0.00021 41 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 42 2PY -0.00003 0.00000 -0.00027 0.00000 -0.00186 43 2PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 44 3S -0.00007 0.00000 -0.00091 0.00000 0.00055 45 3PX 0.00000 -0.00117 0.00000 0.00000 0.00000 46 3PY -0.00201 0.00000 -0.00587 0.00000 -0.00617 47 3PZ 0.00000 0.00000 0.00000 -0.00287 0.00000 48 4S -0.02921 0.00000 -0.01877 0.00000 -0.07375 49 4PX 0.00000 -0.00041 0.00000 0.00000 0.00000 50 4PY -0.01406 0.00000 -0.00439 0.00000 -0.03299 51 4PZ 0.00000 0.00000 0.00000 -0.00234 0.00000 52 5XX 0.00000 0.00000 0.00000 0.00000 0.00007 53 5YY -0.00002 0.00000 -0.00001 0.00000 -0.00080 54 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00006 55 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00006 59 2S 0.00003 -0.00016 0.00000 0.00000 0.00211 60 2PX -0.00008 -0.00084 -0.00009 0.00000 -0.00120 61 2PY -0.00002 -0.00010 -0.00001 0.00000 -0.00056 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S -0.00381 0.00654 -0.00005 0.00000 -0.03320 64 3PX 0.00985 0.06093 0.00644 0.00000 0.02050 65 3PY 0.00248 0.00743 -0.00064 0.00000 0.01410 66 3PZ 0.00000 0.00000 0.00000 -0.00072 0.00000 67 4S -0.01700 -0.00434 -0.00252 0.00000 -0.06471 68 4PX -0.01343 0.01558 -0.00151 0.00000 -0.04039 69 4PY 0.00108 0.00060 -0.00210 0.00000 0.01095 70 4PZ 0.00000 0.00000 0.00000 -0.00601 0.00000 71 5S 0.01184 0.00004 -0.00038 0.00000 0.02473 72 5PX 0.00547 -0.00029 -0.00026 0.00000 0.00761 73 5PY 0.00227 -0.00031 -0.00061 0.00000 0.00632 74 5PZ 0.00000 0.00000 0.00000 -0.00203 0.00000 75 6XX 0.00374 0.00347 0.00250 0.00000 0.01311 76 6YY -0.00035 0.00027 0.00002 0.00000 -0.00319 77 6ZZ -0.00013 -0.00039 -0.00007 0.00000 -0.00177 78 6XY 0.00036 0.00378 0.00000 0.00000 0.00034 79 6XZ 0.00000 0.00000 0.00000 0.00188 0.00000 80 6YZ 0.00000 0.00000 0.00000 0.00029 0.00000 26 27 28 29 30 26 3PX 0.14609 27 3PY 0.00000 0.07642 28 3PZ 0.00000 0.00000 0.26500 29 4S 0.00000 0.00000 0.00000 1.89722 30 4PX 0.00182 0.00000 0.00000 0.00000 0.00495 31 4PY 0.00000 0.04660 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.02372 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00508 0.00000 34 5YY 0.00000 0.00000 0.00000 0.01972 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.01116 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 N 1S 0.00000 0.00011 0.00000 0.00593 0.00000 40 2S 0.00000 -0.00206 0.00000 -0.07155 0.00000 41 2PX -0.00121 0.00000 0.00000 0.00000 -0.00074 42 2PY 0.00000 -0.00689 0.00000 0.00164 0.00000 43 2PZ 0.00000 0.00000 -0.00317 0.00000 0.00000 44 3S 0.00000 -0.00406 0.00000 -0.23814 0.00000 45 3PX -0.00650 0.00000 0.00000 0.00000 -0.00204 46 3PY 0.00000 -0.01369 0.00000 -0.01636 0.00000 47 3PZ 0.00000 0.00000 -0.01701 0.00000 0.00000 48 4S 0.00000 -0.04964 0.00000 -0.64225 0.00000 49 4PX -0.00141 0.00000 0.00000 0.00000 -0.00035 50 4PY 0.00000 -0.00900 0.00000 -0.11606 0.00000 51 4PZ 0.00000 0.00000 -0.00815 0.00000 0.00000 52 5XX 0.00000 0.00020 0.00000 0.00187 0.00000 53 5YY 0.00000 -0.00052 0.00000 0.00292 0.00000 54 5ZZ 0.00000 0.00021 0.00000 0.00236 0.00000 55 5XY -0.00008 0.00000 0.00000 0.00000 -0.00004 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 -0.00013 0.00000 0.00000 58 4 Cl 1S 0.00003 -0.00001 0.00000 -0.00013 -0.00008 59 2S -0.00093 0.00042 0.00000 0.00374 0.00239 60 2PX -0.00393 -0.00010 0.00000 0.00095 0.00003 61 2PY -0.00048 -0.00010 0.00000 -0.00103 0.00003 62 2PZ 0.00000 0.00000 0.00010 0.00000 0.00000 63 3S 0.00411 -0.00221 0.00000 -0.02153 -0.00739 64 3PX 0.07092 0.00289 0.00000 -0.01207 0.00000 65 3PY 0.00873 0.00211 0.00000 0.01551 -0.00141 66 3PZ 0.00000 0.00000 -0.00410 0.00000 0.00000 67 4S -0.01531 -0.00393 0.00000 0.01055 -0.00167 68 4PX 0.01582 -0.00234 0.00000 -0.00013 -0.00082 69 4PY -0.00020 0.00241 0.00000 0.02151 -0.00123 70 4PZ 0.00000 0.00000 -0.01657 0.00000 0.00000 71 5S 0.00044 -0.00015 0.00000 0.02349 -0.00337 72 5PX -0.00139 -0.00025 0.00000 0.00879 0.00071 73 5PY -0.00069 -0.00140 0.00000 0.00044 -0.00043 74 5PZ 0.00000 0.00000 -0.00667 0.00000 0.00000 75 6XX 0.00496 0.00219 0.00000 -0.00779 -0.00082 76 6YY 0.00086 -0.00045 0.00000 0.00621 0.00022 77 6ZZ -0.00239 -0.00015 0.00000 0.00074 0.00038 78 6XY 0.00213 0.00041 0.00000 0.00028 0.00000 79 6XZ 0.00000 0.00000 0.00389 0.00000 0.00000 80 6YZ 0.00000 0.00000 0.00059 0.00000 0.00000 31 32 33 34 35 31 4PY 0.11565 32 4PZ 0.00000 0.00887 33 5XX 0.00000 0.00000 0.00371 34 5YY 0.00000 0.00000 -0.00063 0.00383 35 5ZZ 0.00000 0.00000 -0.00004 -0.00017 0.00141 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 N 1S 0.00280 0.00000 0.00000 0.00000 0.00000 40 2S -0.03166 0.00000 0.00000 -0.00002 0.00000 41 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 2PY 0.00191 0.00000 0.00000 0.00001 0.00000 43 2PZ 0.00000 -0.00269 0.00000 0.00000 0.00000 44 3S -0.09628 0.00000 0.00004 -0.00075 0.00006 45 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 3PY -0.00255 0.00000 0.00013 -0.00027 0.00021 47 3PZ 0.00000 -0.00845 0.00000 0.00000 0.00000 48 4S -0.16456 0.00000 -0.00016 -0.00202 0.00304 49 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 4PY -0.00789 0.00000 -0.00021 -0.00027 0.00130 51 4PZ 0.00000 -0.00354 0.00000 0.00000 0.00000 52 5XX 0.00064 0.00000 0.00000 0.00000 0.00000 53 5YY 0.00198 0.00000 0.00000 0.00002 0.00000 54 5ZZ 0.00089 0.00000 0.00000 0.00000 0.00000 55 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 -0.00008 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00011 0.00000 -0.00012 0.00000 0.00000 60 2PX 0.00004 0.00000 -0.00020 0.00001 0.00000 61 2PY -0.00046 0.00000 -0.00007 0.00000 0.00000 62 2PZ 0.00000 0.00033 0.00000 0.00000 0.00000 63 3S -0.00086 0.00000 0.00279 -0.00012 -0.00017 64 3PX -0.00157 0.00000 0.00679 -0.00080 -0.00091 65 3PY 0.00476 0.00000 0.00330 -0.00026 -0.00012 66 3PZ 0.00000 -0.01058 0.00000 0.00000 0.00000 67 4S -0.00227 0.00000 0.00022 0.00082 0.00019 68 4PX -0.00288 0.00000 0.00209 0.00120 -0.00067 69 4PY 0.00559 0.00000 0.00166 -0.00110 -0.00002 70 4PZ 0.00000 -0.01683 0.00000 0.00000 0.00000 71 5S -0.00236 0.00000 -0.00038 0.00059 -0.00067 72 5PX -0.00120 0.00000 0.00009 0.00042 -0.00048 73 5PY -0.00122 0.00000 -0.00002 -0.00012 -0.00004 74 5PZ 0.00000 -0.00459 0.00000 0.00000 0.00000 75 6XX 0.00087 0.00000 0.00069 -0.00033 -0.00006 76 6YY -0.00068 0.00000 -0.00003 0.00002 0.00000 77 6ZZ -0.00001 0.00000 -0.00008 0.00001 0.00001 78 6XY 0.00028 0.00000 0.00053 0.00000 -0.00005 79 6XZ 0.00000 0.00015 0.00000 0.00000 0.00000 80 6YZ 0.00000 0.00002 0.00000 0.00000 0.00000 36 37 38 39 40 36 5XY 0.00326 37 5XZ 0.00000 0.00159 38 5YZ 0.00000 0.00000 0.00262 39 3 N 1S 0.00000 0.00000 0.00000 2.07568 40 2S 0.00000 0.00000 0.00000 -0.03521 0.49309 41 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 42 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 3S 0.00000 0.00000 0.00000 -0.05080 0.51785 45 3PX 0.00012 0.00000 0.00000 0.00000 0.00000 46 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.00000 -0.00008 0.00000 0.00000 48 4S 0.00000 0.00000 0.00000 -0.01720 0.16797 49 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 50 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 4PZ 0.00000 0.00000 -0.00006 0.00000 0.00000 52 5XX 0.00000 0.00000 0.00000 -0.00059 -0.00656 53 5YY 0.00000 0.00000 0.00000 -0.00035 -0.01026 54 5ZZ 0.00000 0.00000 0.00000 -0.00050 -0.00899 55 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S -0.00003 0.00000 0.00000 0.00000 0.00000 60 2PX -0.00004 0.00000 0.00000 0.00000 0.00000 61 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 -0.00003 -0.00001 0.00000 0.00000 63 3S 0.00055 0.00000 0.00000 0.00000 0.00000 64 3PX 0.00082 0.00000 0.00000 0.00000 0.00000 65 3PY 0.00033 0.00000 0.00000 0.00000 0.00000 66 3PZ 0.00000 0.00214 0.00051 0.00000 0.00000 67 4S 0.00003 0.00000 0.00000 0.00000 -0.00003 68 4PX 0.00003 0.00000 0.00000 0.00000 -0.00003 69 4PY 0.00046 0.00000 0.00000 0.00000 -0.00003 70 4PZ 0.00000 0.00113 0.00040 0.00000 0.00000 71 5S 0.00000 0.00000 0.00000 -0.00008 0.00114 72 5PX 0.00000 0.00000 0.00000 -0.00004 0.00049 73 5PY -0.00001 0.00000 0.00000 -0.00008 0.00109 74 5PZ 0.00000 0.00002 0.00002 0.00000 0.00000 75 6XX 0.00033 0.00000 0.00000 0.00000 0.00000 76 6YY 0.00001 0.00000 0.00000 0.00000 0.00000 77 6ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 6XZ 0.00000 0.00025 -0.00009 0.00000 0.00000 80 6YZ 0.00000 0.00005 0.00000 0.00000 0.00000 41 42 43 44 45 41 2PX 0.36965 42 2PY 0.00000 0.45202 43 2PZ 0.00000 0.00000 0.58712 44 3S 0.00000 0.00000 0.00000 0.99241 45 3PX 0.10306 0.00000 0.00000 0.00000 0.10925 46 3PY 0.00000 0.07731 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.00000 0.18010 0.00000 0.00000 48 4S 0.00000 0.00000 0.00000 0.38795 0.00000 49 4PX 0.00242 0.00000 0.00000 0.00000 0.00519 50 4PY 0.00000 0.01177 0.00000 0.00000 0.00000 51 4PZ 0.00000 0.00000 0.00921 0.00000 0.00000 52 5XX 0.00000 0.00000 0.00000 -0.00505 0.00000 53 5YY 0.00000 0.00000 0.00000 -0.02630 0.00000 54 5ZZ 0.00000 0.00000 0.00000 -0.00866 0.00000 55 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 0.00000 0.00000 0.00000 -0.00011 64 3PX 0.00000 0.00000 0.00000 -0.00006 -0.00027 65 3PY 0.00000 0.00000 0.00000 0.00003 -0.00058 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 4S -0.00003 -0.00003 0.00000 -0.00010 -0.00015 68 4PX -0.00017 0.00003 0.00000 -0.00051 -0.00055 69 4PY -0.00043 0.00029 0.00000 -0.00017 -0.00222 70 4PZ 0.00000 0.00000 0.00016 0.00000 0.00000 71 5S 0.00010 0.00055 0.00000 0.00097 0.00034 72 5PX 0.00003 0.00022 0.00000 0.00009 0.00015 73 5PY 0.00015 0.00036 0.00000 0.00177 0.00050 74 5PZ 0.00000 0.00000 0.00051 0.00000 0.00000 75 6XX 0.00000 0.00000 0.00000 0.00000 0.00000 76 6YY 0.00000 0.00000 0.00000 0.00000 -0.00001 77 6ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 6XY 0.00000 0.00000 0.00000 0.00000 -0.00002 79 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 3PY 0.05275 47 3PZ 0.00000 0.21030 48 4S 0.00000 0.00000 1.13120 49 4PX 0.00000 0.00000 0.00000 0.00069 50 4PY 0.02006 0.00000 0.00000 0.00000 0.04093 51 4PZ 0.00000 0.02282 0.00000 0.00000 0.00000 52 5XX 0.00000 0.00000 -0.00736 0.00000 0.00000 53 5YY 0.00000 0.00000 0.00386 0.00000 0.00000 54 5ZZ 0.00000 0.00000 -0.00842 0.00000 0.00000 55 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00001 0.00000 0.00000 59 2S 0.00000 0.00000 -0.00014 0.00003 -0.00009 60 2PX 0.00000 0.00000 0.00001 0.00000 0.00001 61 2PY 0.00000 0.00000 0.00075 -0.00002 0.00033 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00001 0.00000 0.00203 -0.00009 0.00107 64 3PX -0.00003 0.00000 -0.00096 0.00000 -0.00064 65 3PY 0.00029 0.00000 -0.01789 0.00014 -0.00714 66 3PZ 0.00000 0.00014 0.00000 0.00000 0.00000 67 4S -0.00005 0.00000 0.00481 0.00009 0.00257 68 4PX -0.00023 0.00000 0.00145 0.00013 0.00081 69 4PY 0.00143 0.00000 -0.03248 0.00035 -0.00903 70 4PZ 0.00000 0.00152 0.00000 0.00000 0.00000 71 5S 0.00047 0.00000 -0.00612 0.00004 -0.00112 72 5PX -0.00001 0.00000 -0.00256 0.00012 -0.00050 73 5PY 0.00056 0.00000 -0.00451 0.00018 -0.00059 74 5PZ 0.00000 0.00198 0.00000 0.00000 0.00000 75 6XX 0.00001 0.00000 -0.00020 -0.00002 -0.00021 76 6YY -0.00001 0.00000 -0.00055 0.00000 -0.00021 77 6ZZ 0.00000 0.00000 0.00031 0.00001 0.00020 78 6XY -0.00002 0.00000 -0.00031 0.00000 -0.00013 79 6XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 80 6YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 51 52 53 54 55 51 4PZ 0.00642 52 5XX 0.00000 0.00080 53 5YY 0.00000 -0.00030 0.00464 54 5ZZ 0.00000 0.00029 -0.00025 0.00095 55 5XY 0.00000 0.00000 0.00000 0.00000 0.00283 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PZ 0.00067 0.00000 0.00000 0.00000 0.00000 67 4S 0.00000 0.00000 0.00001 0.00000 -0.00001 68 4PX 0.00000 0.00000 0.00002 0.00000 -0.00001 69 4PY 0.00000 0.00000 0.00001 0.00000 -0.00006 70 4PZ 0.00189 0.00000 0.00000 0.00000 0.00000 71 5S 0.00000 -0.00007 0.00017 -0.00008 0.00001 72 5PX 0.00000 -0.00003 0.00008 -0.00003 0.00000 73 5PY 0.00000 -0.00006 0.00008 -0.00007 0.00000 74 5PZ 0.00125 0.00000 0.00000 0.00000 0.00000 75 6XX 0.00000 0.00000 0.00000 0.00000 0.00000 76 6YY 0.00000 0.00000 0.00000 0.00000 0.00000 77 6ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 6XZ -0.00003 0.00000 0.00000 0.00000 0.00000 80 6YZ -0.00002 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 5XZ 0.00000 57 5YZ 0.00000 0.00271 58 4 Cl 1S 0.00000 0.00000 2.16103 59 2S 0.00000 0.00000 -0.16547 2.39467 60 2PX 0.00000 0.00000 0.00000 0.00000 2.06480 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00000 0.00000 0.00059 -0.15652 0.00000 64 3PX 0.00000 0.00000 0.00000 0.00000 -0.06482 65 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 4S 0.00000 0.00000 0.00252 -0.07799 0.00000 68 4PX 0.00000 0.00000 0.00000 0.00000 -0.00691 69 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 5S 0.00000 0.00000 0.00000 -0.00026 0.00000 72 5PX 0.00000 0.00000 0.00000 0.00000 -0.00026 73 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 74 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000 75 6XX 0.00000 0.00000 0.00006 -0.00422 0.00000 76 6YY 0.00000 0.00000 0.00006 -0.00386 0.00000 77 6ZZ 0.00000 0.00000 0.00006 -0.00345 0.00000 78 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 2PY 2.12405 62 2PZ 0.00000 2.13290 63 3S 0.00000 0.00000 1.27836 64 3PX 0.00000 0.00000 0.00000 0.66773 65 3PY -0.11605 0.00000 0.00000 0.00000 1.07859 66 3PZ 0.00000 -0.12384 0.00000 0.00000 0.00000 67 4S 0.00000 0.00000 0.44525 0.00000 0.00000 68 4PX 0.00000 0.00000 0.00000 0.11852 0.00000 69 4PY -0.01553 0.00000 0.00000 0.00000 0.31331 70 4PZ 0.00000 -0.01668 0.00000 0.00000 0.00000 71 5S 0.00000 0.00000 0.00418 0.00000 0.00000 72 5PX 0.00000 0.00000 0.00000 0.00923 0.00000 73 5PY -0.00019 0.00000 0.00000 0.00000 0.01098 74 5PZ 0.00000 -0.00037 0.00000 0.00000 0.00000 75 6XX 0.00000 0.00000 -0.00742 0.00000 0.00000 76 6YY 0.00000 0.00000 -0.01155 0.00000 0.00000 77 6ZZ 0.00000 0.00000 -0.01566 0.00000 0.00000 78 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3PZ 1.13934 67 4S 0.00000 0.26344 68 4PX 0.00000 0.00000 0.07003 69 4PY 0.00000 0.00000 0.00000 0.24100 70 4PZ 0.34380 0.00000 0.00000 0.00000 0.27086 71 5S 0.00000 -0.00269 0.00000 0.00000 0.00000 72 5PX 0.00000 0.00000 0.00768 0.00000 0.00000 73 5PY 0.00000 0.00000 0.00000 0.01496 0.00000 74 5PZ 0.01704 0.00000 0.00000 0.00000 0.02495 75 6XX 0.00000 -0.01067 0.00000 0.00000 0.00000 76 6YY 0.00000 -0.00073 0.00000 0.00000 0.00000 77 6ZZ 0.00000 -0.00111 0.00000 0.00000 0.00000 78 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 5S 0.01736 72 5PX 0.00000 0.00497 73 5PY 0.00000 0.00000 0.00381 74 5PZ 0.00000 0.00000 0.00000 0.00550 75 6XX 0.00107 0.00000 0.00000 0.00000 0.00818 76 6YY -0.00024 0.00000 0.00000 0.00000 -0.00054 77 6ZZ -0.00045 0.00000 0.00000 0.00000 -0.00065 78 6XY 0.00000 0.00000 0.00000 0.00000 0.00000 79 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6YY 0.00210 77 6ZZ 0.00041 0.00204 78 6XY 0.00000 0.00000 0.00413 79 6XZ 0.00000 0.00000 0.00000 0.00355 80 6YZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99188 2 2S 0.82716 3 2PX 0.78880 4 2PY 0.85702 5 2PZ 0.78326 6 3S 0.58306 7 3PX 0.43760 8 3PY -0.12210 9 3PZ 0.41918 10 4S -0.05763 11 4PX 0.01670 12 4PY -0.40531 13 4PZ 0.01939 14 5XX -0.02317 15 5YY 0.02469 16 5ZZ -0.02637 17 5XY 0.02534 18 5XZ 0.00013 19 5YZ 0.04442 20 2 N 1S 1.99237 21 2S 0.83846 22 2PX 0.72136 23 2PY 0.72321 24 2PZ 0.88180 25 3S 1.07646 26 3PX 0.36910 27 3PY 0.23018 28 3PZ 0.51389 29 4S -0.01829 30 4PX -0.01529 31 4PY 0.06980 32 4PZ -0.00578 33 5XX 0.00475 34 5YY 0.00748 35 5ZZ -0.02100 36 5XY 0.01559 37 5XZ 0.00517 38 5YZ 0.01433 39 3 N 1S 1.99288 40 2S 0.89914 41 2PX 0.55501 42 2PY 0.74343 43 2PZ 0.83808 44 3S 1.15123 45 3PX 0.31061 46 3PY 0.20376 47 3PZ 0.46222 48 4S 0.27890 49 4PX 0.01290 50 4PY -0.02205 51 4PZ 0.03052 52 5XX -0.01466 53 5YY 0.00250 54 5ZZ -0.01981 55 5XY 0.01535 56 5XZ 0.00000 57 5YZ 0.01364 58 4 Cl 1S 1.99865 59 2S 1.98879 60 2PX 1.98731 61 2PY 1.99160 62 2PZ 1.99242 63 3S 1.49241 64 3PX 0.88828 65 3PY 1.30320 66 3PZ 1.36126 67 4S 0.51886 68 4PX 0.16238 69 4PY 0.52732 70 4PZ 0.57853 71 5S 0.05918 72 5PX 0.03790 73 5PY 0.03747 74 5PZ 0.03614 75 6XX 0.01223 76 6YY -0.01597 77 6ZZ -0.02243 78 6XY 0.01174 79 6XZ 0.00973 80 6YZ 0.00167 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.430151 -0.211338 0.028552 -0.063331 2 N -0.211338 9.185334 -1.697354 0.126953 3 N 0.028552 -1.697354 9.179545 -0.057064 4 Cl -0.063331 0.126953 -0.057064 16.952135 Mulliken atomic charges: 1 1 N 0.815967 2 N -0.403595 3 N -0.453679 4 Cl 0.041307 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.815967 2 N -0.403595 3 N -0.453679 4 Cl 0.041307 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 338.1630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5464 Y= -0.2706 Z= 0.0000 Tot= 0.6098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2025 YY= -32.1864 ZZ= -29.2071 XY= -0.8125 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6629 YY= -2.3211 ZZ= 0.6582 XY= -0.8125 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6476 YYY= -11.5662 ZZZ= 0.0000 XYY= 4.7215 XXY= -1.7659 XXZ= 0.0000 XZZ= 0.4019 YZZ= -1.0109 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -127.3651 YYYY= -297.5935 ZZZZ= -29.9143 XXXY= 52.9748 XXXZ= 0.0000 YYYX= 66.3825 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.4585 XXZZ= -28.3999 YYZZ= -53.3510 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 21.1431 N-N= 1.342517829215D+02 E-N=-1.744010096805D+03 KE= 6.211729759879D+02 Symmetry A' KE= 5.682939081250D+02 Symmetry A" KE= 5.287906786286D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.613630 136.907303 2 O -14.552656 21.958658 3 O -14.470684 21.968346 4 O -14.470280 21.962797 5 O -9.527462 21.547830 6 O -7.294686 20.522183 7 O -7.280141 20.550282 8 O -7.279956 20.547995 9 O -1.163461 2.300349 10 O -1.017816 2.359220 11 O -0.873227 2.946749 12 O -0.599624 2.613700 13 O -0.539490 1.766301 14 O -0.535782 1.636509 15 O -0.495293 2.192527 16 O -0.392789 2.136304 17 O -0.385846 2.151900 18 O -0.337278 2.401095 19 O -0.286666 2.116439 20 V -0.132002 2.449516 21 V -0.053072 2.281811 22 V -0.025465 1.664787 23 V 0.017459 0.745622 24 V 0.054947 0.540291 25 V 0.064350 0.361389 26 V 0.071150 0.727695 27 V 0.093563 0.530864 28 V 0.103185 0.529438 29 V 0.113839 0.457045 30 V 0.121674 0.484358 31 V 0.143126 1.607578 32 V 0.152432 0.397112 33 V 0.161504 0.797512 34 V 0.178566 0.848702 35 V 0.200556 0.460210 36 V 0.237997 0.683427 37 V 0.248407 0.928373 38 V 0.298788 0.694510 39 V 0.349574 0.810738 40 V 0.527817 2.748566 41 V 0.546638 2.427559 42 V 0.579258 2.770522 43 V 0.579564 2.434309 44 V 0.612229 2.954182 45 V 0.709256 2.676944 46 V 0.732402 2.768058 47 V 0.791637 2.505865 48 V 0.821866 2.657375 49 V 0.829399 2.619817 50 V 0.829595 2.662006 51 V 0.853083 2.771466 52 V 0.895936 2.715350 53 V 0.906300 2.755817 54 V 0.942211 2.540286 55 V 0.980998 2.642754 56 V 0.991305 2.548700 57 V 1.058286 3.109251 58 V 1.111735 2.613819 59 V 1.245223 2.674636 60 V 1.327977 2.700304 61 V 1.390685 2.799388 62 V 1.411604 2.625083 63 V 1.430523 2.661498 64 V 1.482137 2.768803 65 V 1.530791 2.817762 66 V 1.703819 2.924772 67 V 1.833964 3.071566 68 V 1.945000 3.210619 69 V 1.994943 3.284931 70 V 2.004837 3.355559 71 V 2.234129 4.265478 72 V 2.393430 3.828226 73 V 2.682730 4.768478 74 V 2.777287 4.230091 75 V 2.809044 4.334508 76 V 3.161780 6.542257 77 V 3.694544 9.845355 78 V 3.856180 10.299674 79 V 4.204053 10.522790 80 V 4.292535 14.454091 Total kinetic energy from orbitals= 6.211729759879D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 19682 in NPA, 25879 in NBO ( 33554371 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99958 -14.40299 2 N 1 S Val( 2S) 1.12872 -0.56807 3 N 1 S Ryd( 3S) 0.00142 0.61839 4 N 1 S Ryd( 5S) 0.00055 2.42864 5 N 1 S Ryd( 4S) 0.00008 2.08591 6 N 1 px Val( 2p) 1.25903 -0.33389 7 N 1 px Ryd( 3p) 0.00364 0.52304 8 N 1 px Ryd( 4p) 0.00023 0.55491 9 N 1 py Val( 2p) 1.17756 -0.30869 10 N 1 py Ryd( 4p) 0.01497 0.79055 11 N 1 py Ryd( 3p) 0.00038 0.75268 12 N 1 pz Val( 2p) 1.24653 -0.32766 13 N 1 pz Ryd( 3p) 0.00031 0.50103 14 N 1 pz Ryd( 4p) 0.00019 0.53215 15 N 1 dxy Ryd( 3d) 0.00309 2.12045 16 N 1 dxz Ryd( 3d) 0.00005 1.60897 17 N 1 dyz Ryd( 3d) 0.00578 2.10640 18 N 1 dx2y2 Ryd( 3d) 0.00079 2.76049 19 N 1 dz2 Ryd( 3d) 0.00036 2.01079 20 N 2 S Cor( 1S) 1.99938 -14.32985 21 N 2 S Val( 2S) 1.52001 -0.64569 22 N 2 S Ryd( 4S) 0.00332 1.24314 23 N 2 S Ryd( 3S) 0.00172 0.50638 24 N 2 S Ryd( 5S) 0.00001 3.66185 25 N 2 px Val( 2p) 1.21474 -0.29998 26 N 2 px Ryd( 4p) 0.00315 0.76535 27 N 2 px Ryd( 3p) 0.00047 0.44743 28 N 2 py Val( 2p) 1.10218 -0.23231 29 N 2 py Ryd( 4p) 0.00584 0.59200 30 N 2 py Ryd( 3p) 0.00020 0.43304 31 N 2 pz Val( 2p) 1.43550 -0.28676 32 N 2 pz Ryd( 4p) 0.00310 0.63994 33 N 2 pz Ryd( 3p) 0.00020 0.37842 34 N 2 dxy Ryd( 3d) 0.00326 1.99636 35 N 2 dxz Ryd( 3d) 0.00187 1.68314 36 N 2 dyz Ryd( 3d) 0.00306 1.95252 37 N 2 dx2y2 Ryd( 3d) 0.00288 2.37508 38 N 2 dz2 Ryd( 3d) 0.00207 2.07702 39 N 3 S Cor( 1S) 1.99974 -14.29249 40 N 3 S Val( 2S) 1.70079 -0.69535 41 N 3 S Ryd( 4S) 0.00602 1.03840 42 N 3 S Ryd( 3S) 0.00033 0.58201 43 N 3 S Ryd( 5S) 0.00001 3.62299 44 N 3 px Val( 2p) 0.87460 -0.23248 45 N 3 px Ryd( 4p) 0.00123 0.57863 46 N 3 px Ryd( 3p) 0.00005 0.42645 47 N 3 py Val( 2p) 1.09723 -0.17126 48 N 3 py Ryd( 3p) 0.00223 0.51426 49 N 3 py Ryd( 4p) 0.00005 0.52762 50 N 3 pz Val( 2p) 1.32993 -0.24925 51 N 3 pz Ryd( 4p) 0.00360 0.57578 52 N 3 pz Ryd( 3p) 0.00004 0.43061 53 N 3 dxy Ryd( 3d) 0.00304 1.99862 54 N 3 dxz Ryd( 3d) 0.00000 1.68466 55 N 3 dyz Ryd( 3d) 0.00322 1.99302 56 N 3 dx2y2 Ryd( 3d) 0.00125 2.32986 57 N 3 dz2 Ryd( 3d) 0.00041 1.90421 58 Cl 4 S Cor( 1S) 2.00000 -100.21261 59 Cl 4 S Cor( 2S) 1.99985 -10.71912 60 Cl 4 S Val( 3S) 1.89125 -0.98150 61 Cl 4 S Ryd( 4S) 0.00615 0.37321 62 Cl 4 S Ryd( 5S) 0.00068 0.46639 63 Cl 4 S Ryd( 6S) 0.00000 4.22139 64 Cl 4 px Cor( 2p) 1.99991 -7.28798 65 Cl 4 px Val( 3p) 1.09446 -0.30659 66 Cl 4 px Ryd( 5p) 0.00696 0.39685 67 Cl 4 px Ryd( 4p) 0.00014 0.25950 68 Cl 4 py Cor( 2p) 1.99998 -7.27894 69 Cl 4 py Val( 3p) 1.85223 -0.36044 70 Cl 4 py Ryd( 5p) 0.00206 0.42504 71 Cl 4 py Ryd( 4p) 0.00016 0.30173 72 Cl 4 pz Cor( 2p) 2.00000 -7.27739 73 Cl 4 pz Val( 3p) 1.96056 -0.36412 74 Cl 4 pz Ryd( 5p) 0.00192 0.38881 75 Cl 4 pz Ryd( 4p) 0.00003 0.28524 76 Cl 4 dxy Ryd( 3d) 0.00346 1.03106 77 Cl 4 dxz Ryd( 3d) 0.00347 0.87793 78 Cl 4 dyz Ryd( 3d) 0.00064 0.82684 79 Cl 4 dx2y2 Ryd( 3d) 0.00427 1.02620 80 Cl 4 dz2 Ryd( 3d) 0.00181 0.92260 WARNING: Population inversion found on atom N 1 Population inversion found on atom N 2 Population inversion found on atom N 3 Population inversion found on atom Cl 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.15675 1.99958 4.81184 0.03183 6.84325 N 2 -0.30297 1.99938 5.27243 0.03116 7.30297 N 3 -0.02378 1.99974 5.00256 0.02148 7.02378 Cl 4 0.17000 9.99974 6.79851 0.03176 16.83000 ======================================================================= * Total * 0.00000 15.99843 21.88534 0.11623 38.00000 Natural Population -------------------------------------------------------- Core 15.99843 ( 99.9902% of 16) Valence 21.88534 ( 99.4788% of 22) Natural Minimal Basis 37.88377 ( 99.6941% of 38) Natural Rydberg Basis 0.11623 ( 0.3059% of 38) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.13)2p( 3.68)3d( 0.01)4p( 0.02) N 2 [core]2S( 1.52)2p( 3.75)3d( 0.01)4p( 0.01) N 3 [core]2S( 1.70)2p( 3.30)4S( 0.01)3d( 0.01) Cl 4 [core]3S( 1.89)3p( 4.91)4S( 0.01)3d( 0.01)5p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 36.62724 1.37276 8 5 0 6 2 4 0.57 2(2) 1.90 36.37632 1.62368 8 6 0 5 4 5 0.53 3(3) 1.90 36.44139 1.55861 8 6 0 5 4 4 0.57 4(4) 1.90 36.37632 1.62368 8 6 0 5 4 5 0.53 5(5) 1.90 36.44139 1.55861 8 6 0 5 4 4 0.57 6(6) 1.90 36.37632 1.62368 8 6 0 5 4 5 0.53 7(7) 1.90 36.44139 1.55861 8 6 0 5 4 4 0.57 8(8) 1.90 36.37632 1.62368 8 6 0 5 4 5 0.53 9(9) 1.90 36.44139 1.55861 8 6 0 5 4 4 0.57 10(1) 1.80 37.10450 0.89550 8 5 0 6 1 2 0.57 11(2) 1.80 36.99577 1.00423 8 5 0 6 1 2 0.53 12(3) 1.80 36.90520 1.09480 8 5 0 6 1 2 0.57 13(4) 1.80 36.99577 1.00423 8 5 0 6 1 2 0.53 14(5) 1.80 36.90520 1.09480 8 5 0 6 1 2 0.57 15(6) 1.80 36.99577 1.00423 8 5 0 6 1 2 0.53 16(7) 1.80 36.90520 1.09480 8 5 0 6 1 2 0.57 17(8) 1.80 36.99577 1.00423 8 5 0 6 1 2 0.53 18(9) 1.80 36.90520 1.09480 8 5 0 6 1 2 0.57 19(1) 1.70 37.10450 0.89550 8 5 0 6 1 2 0.57 20(2) 1.70 36.99577 1.00423 8 5 0 6 1 2 0.53 21(3) 1.70 36.90520 1.09480 8 5 0 6 1 2 0.57 22(4) 1.70 36.99577 1.00423 8 5 0 6 1 2 0.53 23(5) 1.70 36.90520 1.09480 8 5 0 6 1 2 0.57 24(6) 1.70 36.99577 1.00423 8 5 0 6 1 2 0.53 25(7) 1.70 36.90520 1.09480 8 5 0 6 1 2 0.57 26(8) 1.70 36.99577 1.00423 8 5 0 6 1 2 0.53 27(9) 1.70 36.90520 1.09480 8 5 0 6 1 2 0.57 28(1) 1.60 37.10450 0.89550 8 5 0 6 1 2 0.57 29(2) 1.60 36.99577 1.00423 8 5 0 6 1 2 0.53 30(3) 1.60 36.90520 1.09480 8 5 0 6 1 2 0.57 31(4) 1.60 36.99577 1.00423 8 5 0 6 1 2 0.53 32(5) 1.60 36.90520 1.09480 8 5 0 6 1 2 0.57 33(6) 1.60 36.99577 1.00423 8 5 0 6 1 2 0.53 34(7) 1.60 36.90520 1.09480 8 5 0 6 1 2 0.57 35(8) 1.60 36.99577 1.00423 8 5 0 6 1 2 0.53 36(9) 1.60 36.90520 1.09480 8 5 0 6 1 2 0.57 37(1) 1.50 37.10450 0.89550 8 5 0 6 1 2 0.57 38(2) 1.50 35.49735 2.50265 8 4 0 7 2 3 1.26 39(3) 1.50 37.10450 0.89550 8 5 0 6 1 2 0.57 40(1) 1.80 37.10450 0.89550 8 5 0 6 1 2 0.57 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99844 ( 99.990% of 16) Valence Lewis 21.10606 ( 95.937% of 22) ================== ============================ Total Lewis 37.10450 ( 97.643% of 38) ----------------------------------------------------- Valence non-Lewis 0.83589 ( 2.200% of 38) Rydberg non-Lewis 0.05961 ( 0.157% of 38) ================== ============================ Total non-Lewis 0.89550 ( 2.357% of 38) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99766) BD ( 1) N 1 - N 2 ( 55.77%) 0.7468* N 1 s( 49.00%)p 1.04( 50.95%)d 0.00( 0.05%) -0.0001 0.7000 0.0021 -0.0030 -0.0012 0.0386 0.0091 0.0034 -0.7119 0.0301 -0.0111 0.0000 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0170 -0.0119 ( 44.23%) 0.6651* N 2 s( 27.62%)p 2.61( 72.20%)d 0.01( 0.18%) 0.0000 0.5233 -0.0486 -0.0013 0.0002 0.0347 0.0142 -0.0030 0.8474 -0.0500 -0.0024 0.0000 0.0000 0.0000 0.0180 0.0000 0.0000 -0.0315 -0.0226 2. (1.99851) BD ( 1) N 1 - N 3 ( 58.63%) 0.7657* N 1 s( 48.47%)p 1.06( 51.49%)d 0.00( 0.03%) -0.0001 0.6962 -0.0023 0.0000 0.0013 0.1813 0.0040 0.0021 0.6931 -0.0394 0.0066 0.0000 0.0000 0.0000 0.0050 0.0000 0.0000 -0.0146 -0.0101 ( 41.37%) 0.6432* N 3 s( 23.40%)p 3.27( 76.43%)d 0.01( 0.17%) 0.0000 0.4795 -0.0630 0.0101 0.0006 0.1827 -0.0034 0.0002 -0.8541 0.0380 0.0048 0.0000 0.0000 0.0000 -0.0108 0.0000 0.0000 -0.0339 -0.0209 3. (1.99675) BD ( 2) N 1 - N 3 ( 46.90%) 0.6848* N 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0173 -0.0050 0.0000 0.0015 0.0390 0.0000 0.0000 ( 53.10%) 0.7287* N 3 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0050 0.0035 0.0000 0.0003 -0.0532 0.0000 0.0000 4. (1.96433) BD ( 3) N 1 - N 3 ( 60.76%) 0.7795* N 1 s( 2.44%)p39.88( 97.49%)d 0.03( 0.06%) 0.0004 -0.1562 0.0074 0.0001 -0.0001 0.9818 0.0284 -0.0026 -0.1007 -0.0097 0.0004 0.0000 0.0000 0.0000 0.0250 0.0000 0.0000 0.0028 0.0017 ( 39.24%) 0.6264* N 3 s( 0.66%)p99.99( 98.99%)d 0.54( 0.36%) 0.0000 -0.0787 0.0195 -0.0009 0.0001 0.9809 -0.0245 0.0006 0.1642 -0.0110 -0.0003 0.0000 0.0000 0.0000 -0.0592 0.0000 0.0000 0.0059 0.0036 5. (1.92201) BD ( 1) N 2 -Cl 4 ( 55.07%) 0.7421* N 2 s( 13.87%)p 6.19( 85.84%)d 0.02( 0.29%) -0.0009 0.3705 0.0172 -0.0337 0.0004 0.8875 0.0117 -0.0137 -0.2612 0.0473 0.0010 0.0000 0.0000 0.0000 0.0018 0.0000 0.0000 0.0400 -0.0359 ( 44.93%) 0.6703*Cl 4 s( 10.14%)p 8.79( 89.12%)d 0.07( 0.75%) 0.0000 0.0006 0.3081 -0.0799 0.0049 0.0002 -0.0006 -0.8806 0.0848 0.0004 0.0003 0.3279 -0.0323 -0.0068 0.0000 0.0000 0.0000 0.0000 -0.0560 0.0000 0.0000 0.0484 -0.0446 6. (1.99958) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99939) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99973) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 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)Cl 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99984) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0001 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99991) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0005 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99998) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.87731) LP ( 1) N 2 s( 58.80%)p 0.70( 41.09%)d 0.00( 0.12%) 0.0003 0.7667 0.0100 0.0103 -0.0002 -0.4522 -0.0137 -0.0018 -0.4538 -0.0137 -0.0053 0.0000 0.0000 0.0000 -0.0325 0.0000 0.0000 0.0023 0.0098 15. (1.43954) LP ( 2) N 2 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0118 0.0061 0.0000 0.0299 0.0416 0.0000 0.0000 16. (1.97173) LP ( 1) N 3 s( 76.26%)p 0.31( 23.73%)d 0.00( 0.01%) -0.0006 0.8731 0.0154 -0.0022 -0.0002 -0.0116 -0.0006 0.0000 0.4867 0.0147 0.0016 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0112 0.0040 17. (1.99692) LP ( 1)Cl 4 s( 79.38%)p 0.26( 20.61%)d 0.00( 0.01%) 0.0000 -0.0001 0.8909 0.0134 -0.0002 0.0002 0.0001 0.3934 -0.0061 -0.0015 0.0000 0.2263 0.0100 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0070 0.0014 18. (1.97936) LP ( 2)Cl 4 s( 11.04%)p 8.06( 88.94%)d 0.00( 0.02%) 0.0000 -0.0002 0.3322 -0.0026 -0.0009 -0.0007 0.0002 -0.2251 -0.0085 -0.0004 0.0000 -0.9157 -0.0147 0.0011 0.0000 0.0000 0.0000 0.0000 0.0113 0.0000 0.0000 0.0082 0.0026 19. (1.96194) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 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 0.9996 0.0216 0.0027 0.0000 -0.0131 0.0073 0.0000 0.0000 20. (0.01466) RY*( 1) N 1 s( 1.20%)p74.85( 89.61%)d 7.68( 9.19%) 0.0000 -0.0030 0.1007 -0.0256 -0.0342 -0.0264 0.1214 0.0278 -0.0454 -0.9366 0.0239 0.0000 0.0000 0.0000 0.3013 0.0000 0.0000 0.0082 0.0328 21. (0.00779) RY*( 2) N 1 s( 0.00%)p 1.00( 1.65%)d59.77( 98.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0397 0.0834 0.0890 0.0000 -0.0049 0.9917 0.0000 0.0000 22. (0.00531) RY*( 3) N 1 s( 23.07%)p 2.51( 58.00%)d 0.82( 18.93%) 0.0000 -0.0005 0.4771 -0.0489 0.0256 -0.0291 0.6789 0.1537 0.0167 0.2853 0.1140 0.0000 0.0000 0.0000 0.4255 0.0000 0.0000 -0.0738 0.0535 23. (0.00162) RY*( 4) N 1 s( 19.99%)p 1.34( 26.72%)d 2.67( 53.30%) 0.0000 0.0038 0.1759 0.3962 -0.1093 0.0022 0.3934 0.1750 0.0018 -0.1348 -0.2522 0.0000 0.0000 0.0000 -0.6329 0.0000 0.0000 0.3447 0.1166 24. (0.00046) RY*( 5) N 1 s( 64.09%)p 0.17( 10.69%)d 0.39( 25.22%) 0.0000 0.0098 0.1446 0.7646 0.1877 0.0000 -0.2893 -0.1064 -0.0012 0.0663 -0.0863 0.0000 0.0000 0.0000 0.3386 0.0000 0.0000 -0.0489 0.3676 25. (0.00012) RY*( 6) N 1 s( 0.00%)p 1.00( 62.45%)d 0.60( 37.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.3506 0.7082 0.0000 -0.6052 -0.0960 0.0000 0.0000 26. (0.00004) RY*( 7) N 1 s( 77.02%)p 0.13( 10.11%)d 0.17( 12.88%) 27. (0.00001) RY*( 8) N 1 s( 7.78%)p11.14( 86.66%)d 0.72( 5.56%) 28. (0.00002) RY*( 9) N 1 s( 18.97%)p 0.34( 6.41%)d 3.93( 74.62%) 29. (0.00000) RY*(10) N 1 s( 0.55%)p99.99( 97.34%)d 3.83( 2.11%) 30. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00( 41.72%)d 1.40( 58.28%) 31. (0.00000) RY*(12) N 1 s( 0.00%)p 1.00( 94.34%)d 0.06( 5.66%) 32. (0.00000) RY*(13) N 1 s( 71.57%)p 0.20( 14.48%)d 0.19( 13.95%) 33. (0.00000) RY*(14) N 1 s( 15.84%)p 0.00( 0.06%)d 5.31( 84.09%) 34. (0.00411) RY*( 1) N 2 s( 17.83%)p 3.39( 60.37%)d 1.22( 21.80%) 0.0000 0.0161 0.3674 0.2073 -0.0083 0.0022 -0.7458 -0.0132 0.0291 0.1407 -0.1633 0.0000 0.0000 0.0000 0.4425 0.0000 0.0000 0.1201 0.0884 35. (0.00316) RY*( 2) N 2 s( 0.00%)p 1.00( 90.22%)d 0.11( 9.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0019 0.9496 0.0227 0.0000 0.0977 -0.2971 0.0000 0.0000 36. (0.00230) RY*( 3) N 2 s( 14.56%)p 4.96( 72.13%)d 0.91( 13.32%) 0.0000 0.0130 0.3808 -0.0190 0.0023 -0.0586 0.3070 -0.2107 0.0679 0.7556 -0.0605 0.0000 0.0000 0.0000 -0.1380 0.0000 0.0000 0.3296 -0.0739 37. (0.00104) RY*( 4) N 2 s( 0.00%)p 1.00( 19.00%)d 4.26( 81.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 -0.2311 -0.3696 0.0000 0.7297 -0.5268 0.0000 0.0000 38. (0.00059) RY*( 5) N 2 s( 23.93%)p 2.18( 52.28%)d 0.99( 23.79%) 0.0000 -0.0027 0.0893 0.4804 0.0228 0.0080 0.3256 -0.4923 -0.0132 -0.4046 0.1026 0.0000 0.0000 0.0000 0.2824 0.0000 0.0000 0.3912 0.0713 39. (0.00019) RY*( 6) N 2 s( 36.47%)p 0.31( 11.25%)d 1.43( 52.29%) 0.0000 -0.0014 0.1296 0.5477 0.2188 0.0450 -0.0597 -0.2425 0.0032 0.0651 -0.2093 0.0000 0.0000 0.0000 -0.4435 0.0000 0.0000 -0.5540 0.1385 40. (0.00011) RY*( 7) N 2 s( 62.42%)p 0.25( 15.67%)d 0.35( 21.91%) 0.0000 0.0077 0.7064 -0.3479 0.0644 0.0035 0.3001 0.0523 0.0010 -0.2524 -0.0142 0.0000 0.0000 0.0000 0.2281 0.0000 0.0000 -0.3738 0.1654 41. (0.00004) RY*( 8) N 2 s( 16.44%)p 1.84( 30.32%)d 3.24( 53.25%) 42. (0.00000) RY*( 9) N 2 s( 0.00%)p 1.00( 87.59%)d 0.14( 12.41%) 43. (0.00000) RY*(10) N 2 s( 7.42%)p 1.22( 9.02%)d11.26( 83.55%) 44. (0.00000) RY*(11) N 2 s( 2.63%)p35.89( 94.29%)d 1.18( 3.09%) 45. (0.00000) RY*(12) N 2 s( 0.00%)p 1.00( 3.46%)d27.92( 96.54%) 46. (0.00000) RY*(13) N 2 s( 25.31%)p 2.15( 54.39%)d 0.80( 20.31%) 47. (0.00000) RY*(14) N 2 s( 92.72%)p 0.01( 1.16%)d 0.07( 6.12%) 48. (0.00408) RY*( 1) N 3 s( 0.00%)p 1.00( 95.41%)d 0.05( 4.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0164 0.9760 -0.0369 0.0000 0.0097 0.2140 0.0000 0.0000 49. (0.00246) RY*( 2) N 3 s( 76.45%)p 0.30( 22.65%)d 0.01( 0.89%) 0.0000 0.0276 0.8383 0.2449 0.0325 0.0022 0.2231 -0.0126 -0.0611 -0.4153 0.0202 0.0000 0.0000 0.0000 0.0826 0.0000 0.0000 -0.0382 -0.0255 50. (0.00118) RY*( 3) N 3 s( 7.87%)p11.60( 91.33%)d 0.10( 0.80%) 0.0000 0.0020 0.2574 0.1050 -0.0384 -0.0306 -0.9443 0.1093 -0.0146 0.0575 0.0718 0.0000 0.0000 0.0000 -0.0878 0.0000 0.0000 -0.0159 -0.0010 51. (0.00019) RY*( 4) N 3 s( 41.08%)p 1.39( 57.05%)d 0.05( 1.87%) 0.0000 -0.0222 0.1411 0.6020 -0.1674 0.0092 0.1233 -0.0814 0.0202 0.7087 -0.2141 0.0000 0.0000 0.0000 0.0796 0.0000 0.0000 -0.0983 -0.0523 52. (0.00006) RY*( 5) N 3 s( 8.70%)p 9.74( 84.76%)d 0.75( 6.54%) 53. (0.00004) RY*( 6) N 3 s( 51.29%)p 0.49( 24.99%)d 0.46( 23.72%) 54. (0.00003) RY*( 7) N 3 s( 0.00%)p 1.00( 96.39%)d 0.04( 3.61%) 55. (0.00000) RY*( 8) N 3 s( 98.15%)p 0.02( 1.65%)d 0.00( 0.20%) 56. (0.00000) RY*( 9) N 3 s( 0.54%)p99.99( 98.71%)d 1.41( 0.76%) 57. (0.00000) RY*(10) N 3 s( 1.25%)p 4.95( 6.19%)d73.96( 92.56%) 58. (0.00000) RY*(11) N 3 s( 0.00%)p 1.00( 1.63%)d60.22( 98.37%) 59. (0.00000) RY*(12) N 3 s( 0.00%)p 1.00( 6.85%)d13.60( 93.15%) 60. (0.00000) RY*(13) N 3 s( 11.28%)p 0.74( 8.38%)d 7.12( 80.34%) 61. (0.00000) RY*(14) N 3 s( 3.07%)p 1.68( 5.15%)d29.90( 91.78%) 62. (0.00464) RY*( 1)Cl 4 s( 0.00%)p 1.00( 21.54%)d 3.64( 78.46%) 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 0.0032 0.4638 -0.0174 0.0000 0.8208 -0.3330 0.0000 0.0000 63. (0.00378) RY*( 2)Cl 4 s( 13.26%)p 1.78( 23.60%)d 4.76( 63.14%) 0.0000 0.0000 -0.0064 0.1784 0.3170 0.0156 0.0000 0.0220 0.3240 -0.1760 0.0000 -0.0061 0.3146 0.0229 0.0000 0.0000 0.0000 0.0000 0.3550 0.0000 0.0000 0.7030 -0.1061 64. (0.00113) RY*( 3)Cl 4 s( 18.71%)p 2.84( 53.17%)d 1.50( 28.12%) 0.0000 0.0000 -0.0234 -0.1240 0.4131 -0.0241 0.0000 0.0967 0.4622 -0.0720 0.0000 -0.0344 -0.5009 0.2269 0.0000 0.0000 0.0000 0.0000 -0.4319 0.0000 0.0000 -0.0004 -0.3076 65. (0.00029) RY*( 4)Cl 4 s( 58.98%)p 0.57( 33.65%)d 0.12( 7.37%) 0.0000 0.0000 0.0176 0.5101 0.5716 -0.0497 0.0000 -0.0874 -0.4455 -0.1681 0.0000 0.0251 0.1370 0.2877 0.0000 0.0000 0.0000 0.0000 -0.0594 0.0000 0.0000 -0.2639 -0.0229 66. (0.00007) RY*( 5)Cl 4 s( 42.77%)p 0.94( 40.23%)d 0.40( 17.01%) 67. (0.00004) RY*( 6)Cl 4 s( 0.00%)p 1.00( 56.61%)d 0.77( 43.39%) 68. (0.00000) RY*( 7)Cl 4 s( 28.53%)p 2.46( 70.15%)d 0.05( 1.32%) 69. (0.00000) RY*( 8)Cl 4 s( 0.00%)p 1.00( 78.58%)d 0.27( 21.42%) 70. (0.00000) RY*( 9)Cl 4 s( 8.70%)p 3.10( 26.94%)d 7.40( 64.36%) 71. (0.00000) RY*(10)Cl 4 s( 10.43%)p 5.04( 52.53%)d 3.55( 37.04%) 72. (0.00000) RY*(11)Cl 4 s( 6.94%)p13.28( 92.18%)d 0.13( 0.87%) 73. (0.00000) RY*(12)Cl 4 s( 0.00%)p 1.00( 43.29%)d 1.31( 56.71%) 74. (0.00000) RY*(13)Cl 4 s( 99.33%)p 0.01( 0.65%)d 0.00( 0.01%) 75. (0.00000) RY*(14)Cl 4 s( 11.80%)p 0.70( 8.22%)d 6.78( 79.98%) 76. (0.03246) BD*( 1) N 1 - N 2 ( 44.23%) 0.6651* N 1 s( 49.00%)p 1.04( 50.95%)d 0.00( 0.05%) 0.0001 -0.7000 -0.0021 0.0030 0.0012 -0.0386 -0.0091 -0.0034 0.7119 -0.0301 0.0111 0.0000 0.0000 0.0000 0.0057 0.0000 0.0000 0.0170 0.0119 ( 55.77%) -0.7468* N 2 s( 27.62%)p 2.61( 72.20%)d 0.01( 0.18%) 0.0000 -0.5233 0.0486 0.0013 -0.0002 -0.0347 -0.0142 0.0030 -0.8474 0.0500 0.0024 0.0000 0.0000 0.0000 -0.0180 0.0000 0.0000 0.0315 0.0226 77. (0.03160) BD*( 1) N 1 - N 3 ( 41.37%) 0.6432* N 1 s( 48.47%)p 1.06( 51.49%)d 0.00( 0.03%) 0.0001 -0.6962 0.0023 0.0000 -0.0013 -0.1813 -0.0040 -0.0021 -0.6931 0.0394 -0.0066 0.0000 0.0000 0.0000 -0.0050 0.0000 0.0000 0.0146 0.0101 ( 58.63%) -0.7657* N 3 s( 23.40%)p 3.27( 76.43%)d 0.01( 0.17%) 0.0000 -0.4795 0.0630 -0.0101 -0.0006 -0.1827 0.0034 -0.0002 0.8541 -0.0380 -0.0048 0.0000 0.0000 0.0000 0.0108 0.0000 0.0000 0.0339 0.0209 78. (0.58087) BD*( 2) N 1 - N 3 ( 53.10%) 0.7287* N 1 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0173 -0.0050 0.0000 0.0015 0.0390 0.0000 0.0000 ( 46.90%) -0.6848* N 3 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0050 0.0035 0.0000 0.0003 -0.0532 0.0000 0.0000 79. (0.15739) BD*( 3) N 1 - N 3 ( 39.24%) 0.6264* N 1 s( 2.44%)p39.88( 97.49%)d 0.03( 0.06%) -0.0004 0.1562 -0.0074 -0.0001 0.0001 -0.9818 -0.0284 0.0026 0.1007 0.0097 -0.0004 0.0000 0.0000 0.0000 -0.0250 0.0000 0.0000 -0.0028 -0.0017 ( 60.76%) -0.7795* N 3 s( 0.66%)p99.99( 98.99%)d 0.54( 0.36%) 0.0000 0.0787 -0.0195 0.0009 -0.0001 -0.9809 0.0245 -0.0006 -0.1642 0.0110 0.0003 0.0000 0.0000 0.0000 0.0592 0.0000 0.0000 -0.0059 -0.0036 80. (0.03357) BD*( 1) N 2 -Cl 4 ( 44.93%) 0.6703* N 2 s( 13.87%)p 6.19( 85.84%)d 0.02( 0.29%) 0.0009 -0.3705 -0.0172 0.0337 -0.0004 -0.8875 -0.0117 0.0137 0.2612 -0.0473 -0.0010 0.0000 0.0000 0.0000 -0.0018 0.0000 0.0000 -0.0400 0.0359 ( 55.07%) -0.7421*Cl 4 s( 10.14%)p 8.79( 89.12%)d 0.07( 0.75%) 0.0000 -0.0006 -0.3081 0.0799 -0.0049 -0.0002 0.0006 0.8806 -0.0848 -0.0004 -0.0003 -0.3279 0.0323 0.0068 0.0000 0.0000 0.0000 0.0000 0.0560 0.0000 0.0000 -0.0484 0.0446 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - N 2 90.0 270.0 90.0 274.2 4.2 90.0 86.7 3.3 2. BD ( 1) N 1 - N 3 90.0 90.0 90.0 74.2 15.8 90.0 282.5 12.5 3. BD ( 2) N 1 - N 3 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 3) N 1 - N 3 90.0 90.0 90.0 173.8 83.8 90.0 189.1 80.9 5. BD ( 1) N 2 -Cl 4 90.0 339.5 90.0 346.5 7.0 -- -- -- 14. LP ( 1) N 2 -- -- 90.0 225.3 -- -- -- -- 15. LP ( 2) N 2 -- -- 0.0 0.0 -- -- -- -- 18. LP ( 2)Cl 4 -- -- 90.0 255.9 -- -- -- -- 19. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 78. BD*( 2) N 1 - N 3 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 79. BD*( 3) N 1 - N 3 90.0 90.0 90.0 173.8 83.8 90.0 189.1 80.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 49. RY*( 2) N 3 0.95 1.90 0.038 1. BD ( 1) N 1 - N 2 / 77. BD*( 1) N 1 - N 3 1.62 1.61 0.046 2. BD ( 1) N 1 - N 3 / 34. RY*( 1) N 2 0.58 2.09 0.031 2. BD ( 1) N 1 - N 3 / 36. RY*( 3) N 2 0.52 2.02 0.029 2. BD ( 1) N 1 - N 3 / 76. BD*( 1) N 1 - N 2 2.11 1.57 0.052 3. BD ( 2) N 1 - N 3 / 15. LP ( 2) N 2 14.77 0.17 0.085 3. BD ( 2) N 1 - N 3 / 35. RY*( 2) N 2 2.10 1.19 0.045 3. BD ( 2) N 1 - N 3 / 78. BD*( 2) N 1 - N 3 6.35 0.35 0.050 4. BD ( 3) N 1 - N 3 / 34. RY*( 1) N 2 1.86 1.50 0.048 4. BD ( 3) N 1 - N 3 / 36. RY*( 3) N 2 0.71 1.42 0.029 4. BD ( 3) N 1 - N 3 / 76. BD*( 1) N 1 - N 2 0.85 0.97 0.026 4. BD ( 3) N 1 - N 3 / 79. BD*( 3) N 1 - N 3 0.51 0.42 0.014 4. BD ( 3) N 1 - N 3 / 80. BD*( 1) N 2 -Cl 4 10.14 0.54 0.066 5. BD ( 1) N 2 -Cl 4 / 22. RY*( 3) N 1 3.39 1.75 0.070 5. BD ( 1) N 2 -Cl 4 / 49. RY*( 2) N 3 0.75 1.49 0.031 5. BD ( 1) N 2 -Cl 4 / 77. BD*( 1) N 1 - N 3 1.95 1.20 0.044 5. BD ( 1) N 2 -Cl 4 / 79. BD*( 3) N 1 - N 3 13.68 0.66 0.086 6. CR ( 1) N 1 / 36. RY*( 3) N 2 1.90 15.34 0.152 6. CR ( 1) N 1 / 49. RY*( 2) N 3 0.66 15.17 0.090 6. CR ( 1) N 1 / 51. RY*( 4) N 3 0.81 14.96 0.098 7. CR ( 1) N 2 / 20. RY*( 1) N 1 2.72 15.24 0.182 7. CR ( 1) N 2 / 77. BD*( 1) N 1 - N 3 4.41 14.80 0.230 8. CR ( 1) N 3 / 20. RY*( 1) N 1 2.53 15.20 0.176 8. CR ( 1) N 3 / 22. RY*( 3) N 1 0.51 15.31 0.079 8. CR ( 1) N 3 / 76. BD*( 1) N 1 - N 2 4.64 14.78 0.236 14. LP ( 1) N 2 / 20. RY*( 1) N 1 6.01 1.46 0.086 14. LP ( 1) N 2 / 63. RY*( 2)Cl 4 2.12 1.24 0.047 14. LP ( 1) N 2 / 76. BD*( 1) N 1 - N 2 0.75 1.03 0.025 14. LP ( 1) N 2 / 77. BD*( 1) N 1 - N 3 16.42 1.02 0.119 14. LP ( 1) N 2 / 79. BD*( 3) N 1 - N 3 5.12 0.48 0.045 15. LP ( 2) N 2 / 21. RY*( 2) N 1 4.33 2.37 0.106 15. LP ( 2) N 2 / 31. RY*( 12) N 1 0.54 0.68 0.020 15. LP ( 2) N 2 / 35. RY*( 2) N 2 1.09 1.02 0.035 15. LP ( 2) N 2 / 45. RY*( 12) N 2 0.98 2.13 0.048 15. LP ( 2) N 2 / 62. RY*( 1)Cl 4 3.75 1.03 0.065 15. LP ( 2) N 2 / 78. BD*( 2) N 1 - N 3 152.48 0.18 0.147 16. LP ( 1) N 3 / 20. RY*( 1) N 1 6.81 1.58 0.093 16. LP ( 1) N 3 / 22. RY*( 3) N 1 1.56 1.70 0.046 16. LP ( 1) N 3 / 23. RY*( 4) N 1 0.52 2.70 0.034 16. LP ( 1) N 3 / 27. RY*( 8) N 1 0.75 1.48 0.030 16. LP ( 1) N 3 / 76. BD*( 1) N 1 - N 2 17.39 1.16 0.127 18. LP ( 2)Cl 4 / 34. RY*( 1) N 2 0.77 1.44 0.030 18. LP ( 2)Cl 4 / 76. BD*( 1) N 1 - N 2 4.18 0.92 0.055 18. LP ( 2)Cl 4 / 79. BD*( 3) N 1 - N 3 1.29 0.36 0.020 19. LP ( 3)Cl 4 / 15. LP ( 2) N 2 27.15 0.08 0.075 19. LP ( 3)Cl 4 / 37. RY*( 4) N 2 0.94 1.80 0.037 78. BD*( 2) N 1 - N 3 / 21. RY*( 2) N 1 3.02 2.20 0.134 78. BD*( 2) N 1 - N 3 / 25. RY*( 6) N 1 0.69 1.22 0.048 78. BD*( 2) N 1 - N 3 / 31. RY*( 12) N 1 1.56 0.50 0.046 78. BD*( 2) N 1 - N 3 / 35. RY*( 2) N 2 1.06 0.84 0.049 78. BD*( 2) N 1 - N 3 / 48. RY*( 1) N 3 5.61 0.76 0.108 78. BD*( 2) N 1 - N 3 / 59. RY*( 12) N 3 1.42 2.00 0.088 79. BD*( 3) N 1 - N 3 / 50. RY*( 3) N 3 1.58 0.75 0.109 79. BD*( 3) N 1 - N 3 / 57. RY*( 10) N 3 0.51 1.95 0.100 79. BD*( 3) N 1 - N 3 / 77. BD*( 1) N 1 - N 3 2.35 0.55 0.104 79. BD*( 3) N 1 - N 3 / 80. BD*( 1) N 2 -Cl 4 4.98 0.12 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N3Cl) 1. BD ( 1) N 1 - N 2 1.99766 -1.13840 77(g),49(v) 2. BD ( 1) N 1 - N 3 1.99851 -1.08789 76(g),34(v),36(v) 3. BD ( 2) N 1 - N 3 1.99675 -0.45960 15(v),78(g),35(v) 4. BD ( 3) N 1 - N 3 1.96433 -0.49140 80(v),34(v),76(g),36(v) 79(g) 5. BD ( 1) N 2 -Cl 4 1.92201 -0.72876 79(v),22(v),77(v),49(r) 6. CR ( 1) N 1 1.99958 -14.40339 36(v),51(v),49(v) 7. CR ( 1) N 2 1.99939 -14.33002 77(v),20(v) 8. CR ( 1) N 3 1.99973 -14.29387 76(v),20(v),22(v) 9. CR ( 1)Cl 4 2.00000 -100.21261 10. CR ( 2)Cl 4 1.99984 -10.71910 11. CR ( 3)Cl 4 1.99991 -7.28787 12. CR ( 4)Cl 4 1.99998 -7.27892 13. CR ( 5)Cl 4 2.00000 -7.27739 14. LP ( 1) N 2 1.87731 -0.55017 77(v),20(v),79(v),63(v) 76(g) 15. LP ( 2) N 2 1.43954 -0.28764 78(v),21(v),62(v),35(g) 45(g),31(v) 16. LP ( 1) N 3 1.97173 -0.67605 76(v),20(v),22(v),27(v) 23(v) 17. LP ( 1)Cl 4 1.99692 -0.87995 18. LP ( 2)Cl 4 1.97936 -0.43408 76(v),79(r),34(v) 19. LP ( 3)Cl 4 1.96194 -0.36454 15(v),37(v) 20. RY*( 1) N 1 0.01466 0.90553 21. RY*( 2) N 1 0.00779 2.08341 22. RY*( 3) N 1 0.00531 1.01952 23. RY*( 4) N 1 0.00162 2.02290 24. RY*( 5) N 1 0.00046 1.71069 25. RY*( 6) N 1 0.00012 1.10995 26. RY*( 7) N 1 0.00004 2.44279 27. RY*( 8) N 1 0.00001 0.80657 28. RY*( 9) N 1 0.00002 2.68984 29. RY*( 10) N 1 0.00000 0.41208 30. RY*( 11) N 1 0.00000 1.15970 31. RY*( 12) N 1 0.00000 0.39260 32. RY*( 13) N 1 0.00000 0.70663 33. RY*( 14) N 1 0.00000 1.92487 34. RY*( 1) N 2 0.00411 1.00664 35. RY*( 2) N 2 0.00316 0.73209 36. RY*( 3) N 2 0.00230 0.93206 37. RY*( 4) N 2 0.00104 1.43555 38. RY*( 5) N 2 0.00059 1.03114 39. RY*( 6) N 2 0.00019 1.50129 40. RY*( 7) N 2 0.00011 1.35957 41. RY*( 8) N 2 0.00004 1.51466 42. RY*( 9) N 2 0.00000 0.64894 43. RY*( 10) N 2 0.00000 2.03124 44. RY*( 11) N 2 0.00000 0.36366 45. RY*( 12) N 2 0.00000 1.83832 46. RY*( 13) N 2 0.00000 0.85947 47. RY*( 14) N 2 0.00000 3.47514 48. RY*( 1) N 3 0.00408 0.64657 49. RY*( 2) N 3 0.00246 0.76465 50. RY*( 3) N 3 0.00118 0.67492 51. RY*( 4) N 3 0.00019 0.56079 52. RY*( 5) N 3 0.00006 0.62613 53. RY*( 6) N 3 0.00004 1.58746 54. RY*( 7) N 3 0.00003 0.48922 55. RY*( 8) N 3 0.00000 3.11961 56. RY*( 9) N 3 0.00000 0.44405 57. RY*( 10) N 3 0.00000 1.87432 58. RY*( 11) N 3 0.00000 1.66278 59. RY*( 12) N 3 0.00000 1.88332 60. RY*( 13) N 3 0.00000 2.07763 61. RY*( 14) N 3 0.00000 1.76373 62. RY*( 1)Cl 4 0.00464 0.74691 63. RY*( 2)Cl 4 0.00378 0.69130 64. RY*( 3)Cl 4 0.00113 0.54080 65. RY*( 4)Cl 4 0.00029 0.37759 66. RY*( 5)Cl 4 0.00007 0.56705 67. RY*( 6)Cl 4 0.00004 0.42199 68. RY*( 7)Cl 4 0.00000 0.33148 69. RY*( 8)Cl 4 0.00000 0.65645 70. RY*( 9)Cl 4 0.00000 1.03246 71. RY*( 10)Cl 4 0.00000 0.63253 72. RY*( 11)Cl 4 0.00000 0.22255 73. RY*( 12)Cl 4 0.00000 0.55387 74. RY*( 13)Cl 4 0.00000 4.21506 75. RY*( 14)Cl 4 0.00000 0.78646 76. BD*( 1) N 1 - N 2 0.03246 0.48243 77. BD*( 1) N 1 - N 3 0.03160 0.47466 78. BD*( 2) N 1 - N 3 0.58087 -0.11224 15(v),48(g),21(g),31(g) 59(g),35(v),25(g) 79. BD*( 3) N 1 - N 3 0.15739 -0.07117 80(v),77(g),50(g),57(g) 80. BD*( 1) N 2 -Cl 4 0.03357 0.04995 ------------------------------- Total Lewis 37.10450 ( 97.6434%) Valence non-Lewis 0.83589 ( 2.1997%) Rydberg non-Lewis 0.05961 ( 0.1569%) ------------------------------- Total unit 1 38.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-LAP44|SP|RB3LYP|6-31+G(d)|Cl1N3|JA2209|02-Feb-2012|0||# b3lyp/6-31+g(d) pop=(nbo,full) geom=connectivity||Title Card Required| |0,1|N,0,-0.708173,0.815933,0.|N,0,-0.708173,-0.416067,0.|N,0,-0.70817 3,2.047933,0.|Cl,0,0.874803,-1.007917,0.||Version=IA32W-G09RevB.01|Sta te=1-A'|HF=-624.3219572|RMSD=3.042e-009|Dipole=0.2149784,-0.1064658,0. |Quadrupole=1.2363062,-1.7256745,0.4893683,-0.6041064,0.,0.|PG=CS [SG( Cl1N3)]||@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 16:43:38 2012.