Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6836. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pg1716\Labs\Year 2\Comp\Inorganic\Benzene\Benzene_Gobb ett_V1_Freq2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------- Benzene Frequency ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.33576 -0.40639 0. C -0.31582 -1.35999 0.00007 C 1.01981 -0.9536 -0.00006 C 1.33573 0.4065 0.00001 C 0.31593 1.35996 0.00006 C -1.01989 0.95352 -0.00006 H -2.37476 -0.72263 -0.00007 H -0.56168 -2.41787 0.00008 H 1.81322 -1.69524 -0.00015 H 2.3748 0.72248 0.00001 H 0.56154 2.41789 0.00002 H -1.81312 1.69536 -0.00006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335761 -0.406391 0.000004 2 6 0 -0.315820 -1.359989 0.000067 3 6 0 1.019810 -0.953600 -0.000055 4 6 0 1.335726 0.406504 0.000008 5 6 0 0.315934 1.359960 0.000061 6 6 0 -1.019889 0.953518 -0.000057 7 1 0 -2.374763 -0.722630 -0.000065 8 1 0 -0.561676 -2.417868 0.000078 9 1 0 1.813217 -1.695237 -0.000148 10 1 0 2.374802 0.722479 0.000009 11 1 0 0.561541 2.417890 0.000015 12 1 0 -1.813119 1.695355 -0.000059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396291 0.000000 3 C 2.418295 1.396087 0.000000 4 C 2.792426 2.418285 1.396312 0.000000 5 C 2.418283 2.792353 2.418264 1.396085 0.000000 6 C 1.396112 2.418270 2.792395 2.418294 1.396287 7 H 1.086063 2.155336 3.402422 3.878488 3.402504 8 H 2.155284 1.086072 2.155268 3.402530 3.878425 9 H 3.402526 2.155270 1.086057 2.155299 3.402365 10 H 3.878482 3.402370 2.155283 1.086057 2.155300 11 H 3.402399 3.878419 3.402493 2.155235 1.086066 12 H 2.155274 3.402504 3.878460 3.402405 2.155309 6 7 8 9 10 6 C 0.000000 7 H 2.155262 0.000000 8 H 3.402382 2.482160 0.000000 9 H 3.878452 4.299435 2.482401 0.000000 10 H 3.402544 4.964545 4.299382 2.482081 0.000000 11 H 2.155297 4.299389 4.964491 4.299361 2.482405 12 H 1.086064 2.482357 4.299385 4.964517 4.299438 11 12 11 H 0.000000 12 H 2.482150 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335934 0.405822 -0.000004 2 6 0 -0.316399 1.359854 -0.000067 3 6 0 1.019404 0.954034 0.000055 4 6 0 1.335899 -0.405935 -0.000008 5 6 0 0.316513 -1.359825 -0.000061 6 6 0 -1.019483 -0.953952 0.000057 7 1 0 -2.375071 0.721618 0.000065 8 1 0 -0.562706 2.417629 -0.000078 9 1 0 1.812495 1.696009 0.000148 10 1 0 2.375110 -0.721467 -0.000009 11 1 0 0.562571 -2.417651 -0.000015 12 1 0 -1.812397 -1.696127 0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6908677 5.6907073 2.8453938 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2654267493 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.18D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364940. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.258219467 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.10775200D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27303592. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.69D+01 5.26D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.35D+01 1.03D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-01 1.05D-01. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.15D-04 2.21D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.51D-08 5.72D-05. 25 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.08D-11 9.89D-07. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 7.12D-15 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 208 with 39 vectors. Isotropic polarizability for W= 0.000000 54.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18793 -10.18767 -10.18766 -10.18711 -10.18711 Alpha occ. eigenvalues -- -10.18684 -0.84678 -0.74005 -0.74005 -0.59741 Alpha occ. eigenvalues -- -0.59740 -0.51795 -0.45822 -0.43854 -0.41657 Alpha occ. eigenvalues -- -0.41656 -0.35999 -0.33962 -0.33961 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00267 0.09116 0.14516 0.14517 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18187 0.19074 0.30072 Alpha virt. eigenvalues -- 0.30073 0.31820 0.31822 0.46726 0.52696 Alpha virt. eigenvalues -- 0.54834 0.55032 0.56115 0.59183 0.60124 Alpha virt. eigenvalues -- 0.60125 0.60154 0.60155 0.62467 0.62468 Alpha virt. eigenvalues -- 0.66712 0.66712 0.74251 0.81989 0.81990 Alpha virt. eigenvalues -- 0.82632 0.84427 0.84428 0.92462 0.93700 Alpha virt. eigenvalues -- 0.93701 0.95846 1.07892 1.07893 1.12962 Alpha virt. eigenvalues -- 1.12968 1.20179 1.26174 1.30038 1.40666 Alpha virt. eigenvalues -- 1.40667 1.42836 1.42838 1.43162 1.43164 Alpha virt. eigenvalues -- 1.75002 1.75784 1.81486 1.88214 1.92376 Alpha virt. eigenvalues -- 1.92377 1.96914 1.96914 1.97803 1.97803 Alpha virt. eigenvalues -- 2.02383 2.07418 2.07419 2.29653 2.29655 Alpha virt. eigenvalues -- 2.35667 2.35671 2.36699 2.41103 2.41494 Alpha virt. eigenvalues -- 2.41497 2.44331 2.44332 2.49462 2.49465 Alpha virt. eigenvalues -- 2.52597 2.59338 2.60037 2.60038 2.65789 Alpha virt. eigenvalues -- 2.77196 2.81148 2.81151 3.04930 3.04933 Alpha virt. eigenvalues -- 3.19265 3.23527 3.24815 3.24816 3.39479 Alpha virt. eigenvalues -- 3.50924 3.50926 3.95291 4.13045 4.16187 Alpha virt. eigenvalues -- 4.16188 4.43904 4.43905 4.83092 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18793 -10.18767 -10.18766 -10.18711 -10.18711 1 1 C 1S 0.40709 -0.55554 0.14031 0.55347 -0.14992 2 2S 0.01984 -0.02753 0.00695 0.02785 -0.00754 3 2PX -0.00013 -0.00002 -0.00008 0.00015 -0.00011 4 2PY 0.00004 -0.00007 -0.00028 -0.00011 -0.00020 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00257 0.00563 -0.00143 -0.01118 0.00303 7 3PX 0.00033 0.00052 0.00031 -0.00230 0.00107 8 3PY -0.00010 0.00023 0.00143 0.00111 0.00116 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00394 0.00528 -0.00136 -0.00493 0.00127 11 4YY -0.00403 0.00537 -0.00133 -0.00484 0.00138 12 4ZZ -0.00408 0.00540 -0.00136 -0.00525 0.00142 13 4XY -0.00004 0.00002 -0.00004 0.00000 -0.00012 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.40510 -0.15433 0.55129 -0.14748 0.55462 17 2S 0.01974 -0.00765 0.02732 -0.00742 0.02790 18 2PX -0.00003 -0.00028 -0.00008 0.00021 0.00010 19 2PY 0.00013 -0.00007 -0.00002 0.00010 -0.00016 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00254 0.00154 -0.00556 0.00299 -0.01117 22 3PX 0.00008 0.00143 0.00030 -0.00124 -0.00094 23 3PY -0.00034 0.00022 0.00050 -0.00099 0.00236 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00402 0.00148 -0.00533 0.00134 -0.00485 26 4YY -0.00392 0.00148 -0.00524 0.00126 -0.00494 27 4ZZ -0.00406 0.00150 -0.00536 0.00140 -0.00526 28 4XY -0.00003 0.00005 -0.00001 -0.00012 -0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.40440 0.39959 0.41094 -0.40623 -0.40442 32 2S 0.01971 0.01980 0.02037 -0.02044 -0.02035 33 2PX 0.00010 -0.00015 0.00014 -0.00002 0.00021 34 2PY 0.00009 0.00016 -0.00015 0.00021 -0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00253 -0.00401 -0.00416 0.00815 0.00815 37 3PX -0.00026 0.00095 -0.00048 -0.00062 -0.00206 38 3PY -0.00024 -0.00058 0.00098 -0.00201 -0.00049 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00396 -0.00380 -0.00396 0.00367 0.00349 41 4YY -0.00397 -0.00386 -0.00391 0.00350 0.00365 42 4ZZ -0.00405 -0.00388 -0.00399 0.00385 0.00383 43 4XY 0.00007 0.00004 0.00004 0.00003 0.00004 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.40462 0.55657 -0.14125 0.55208 -0.15031 47 2S 0.01972 0.02758 -0.00700 0.02778 -0.00756 48 2PX 0.00013 -0.00002 -0.00008 -0.00015 0.00011 49 2PY -0.00004 -0.00007 -0.00028 0.00011 0.00020 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00255 -0.00563 0.00144 -0.01109 0.00302 52 3PX -0.00033 0.00052 0.00031 0.00227 -0.00106 53 3PY 0.00010 0.00023 0.00143 -0.00109 -0.00117 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00392 -0.00529 0.00136 -0.00492 0.00127 56 4YY -0.00401 -0.00538 0.00134 -0.00483 0.00138 57 4ZZ -0.00406 -0.00541 0.00137 -0.00523 0.00142 58 4XY -0.00004 -0.00002 0.00004 0.00000 -0.00012 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.40376 0.15732 -0.55061 -0.14584 0.55486 62 2S 0.01967 0.00780 -0.02729 -0.00734 0.02792 63 2PX 0.00003 -0.00028 -0.00008 -0.00021 -0.00010 64 2PY -0.00013 -0.00007 -0.00002 -0.00010 0.00016 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00252 -0.00157 0.00554 0.00290 -0.01116 67 3PX -0.00008 0.00143 0.00031 0.00125 0.00093 68 3PY 0.00034 0.00022 0.00049 0.00095 -0.00236 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00401 -0.00150 0.00533 0.00133 -0.00485 71 4YY -0.00390 -0.00151 0.00523 0.00125 -0.00495 72 4ZZ -0.00405 -0.00153 0.00535 0.00138 -0.00526 73 4XY -0.00003 -0.00005 0.00001 -0.00012 -0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.40583 -0.39829 -0.41190 -0.40851 -0.40241 77 2S 0.01978 -0.01974 -0.02041 -0.02055 -0.02025 78 2PX -0.00010 -0.00015 0.00014 0.00002 -0.00021 79 2PY -0.00009 0.00016 -0.00015 -0.00021 0.00003 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00255 0.00401 0.00418 0.00824 0.00811 82 3PX 0.00025 0.00095 -0.00048 0.00065 0.00205 83 3PY 0.00024 -0.00058 0.00098 0.00203 0.00048 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00397 0.00379 0.00397 0.00369 0.00347 86 4YY -0.00398 0.00385 0.00392 0.00352 0.00363 87 4ZZ -0.00407 0.00387 0.00400 0.00387 0.00381 88 4XY 0.00007 -0.00004 -0.00004 0.00003 0.00004 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00021 0.00028 -0.00007 -0.00029 0.00008 92 2S 0.00089 -0.00082 0.00021 0.00048 -0.00013 93 3PX -0.00003 0.00010 -0.00002 -0.00019 0.00004 94 3PY 0.00001 -0.00003 0.00002 0.00005 -0.00004 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00020 0.00008 -0.00028 0.00008 -0.00029 97 2S 0.00089 -0.00023 0.00081 -0.00013 0.00048 98 3PX -0.00001 0.00002 -0.00002 0.00004 -0.00004 99 3PY 0.00003 -0.00003 0.00010 -0.00004 0.00019 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00020 -0.00020 -0.00021 0.00021 0.00021 102 2S 0.00089 0.00059 0.00060 -0.00036 -0.00035 103 3PX 0.00002 0.00006 0.00005 -0.00012 -0.00009 104 3PY 0.00002 0.00004 0.00006 -0.00008 -0.00011 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00020 -0.00028 0.00007 -0.00029 0.00008 107 2S 0.00089 0.00082 -0.00021 0.00048 -0.00013 108 3PX 0.00003 0.00010 -0.00002 0.00019 -0.00004 109 3PY -0.00001 -0.00003 0.00002 -0.00005 0.00004 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00020 -0.00008 0.00028 0.00008 -0.00029 112 2S 0.00089 0.00023 -0.00081 -0.00013 0.00048 113 3PX 0.00001 0.00002 -0.00002 -0.00004 0.00004 114 3PY -0.00003 -0.00003 0.00010 0.00004 -0.00019 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00020 0.00020 0.00021 0.00022 0.00021 117 2S 0.00089 -0.00059 -0.00061 -0.00035 -0.00035 118 3PX -0.00002 0.00006 0.00005 0.00012 0.00009 119 3PY -0.00002 0.00004 0.00006 0.00008 0.00011 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18684 -0.84678 -0.74005 -0.74005 -0.59741 1 1 C 1S 0.40359 -0.09417 0.12888 0.02414 0.09432 2 2S 0.02089 0.18013 -0.25403 -0.04759 -0.19512 3 2PX 0.00020 0.05966 -0.02939 0.02854 0.03529 4 2PY -0.00006 -0.01814 -0.01316 0.10960 -0.09612 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02011 0.11181 -0.18830 -0.03526 -0.15134 7 3PX -0.00808 0.00831 0.00273 0.00533 0.03452 8 3PY 0.00246 -0.00252 -0.00395 0.01507 -0.03218 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00337 0.00044 0.00265 0.00597 0.00114 11 4YY -0.00331 0.00285 -0.00096 -0.00565 0.00820 12 4ZZ -0.00362 -0.01068 0.01272 0.00238 0.00753 13 4XY 0.00002 0.00093 -0.00386 0.00871 -0.00200 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.40561 -0.09417 0.08532 -0.09957 -0.01172 17 2S -0.02099 0.18014 -0.16816 0.19626 0.02425 18 2PX -0.00005 0.01415 0.08146 0.07726 0.19694 19 2PY 0.00021 -0.06074 0.03547 -0.00129 0.05368 20 2PZ 0.00000 0.00001 0.00000 0.00001 0.00001 21 3S 0.02013 0.11180 -0.12467 0.14547 0.01881 22 3PX 0.00192 0.00196 0.01258 0.00964 0.04922 23 3PY -0.00823 -0.00845 0.00039 0.00523 0.01686 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00332 0.00295 0.00180 0.00445 0.00295 26 4YY 0.00339 0.00034 -0.00069 -0.00576 -0.00412 27 4ZZ 0.00364 -0.01068 0.00842 -0.00983 -0.00094 28 4XY -0.00002 0.00074 -0.00873 -0.00519 -0.00893 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.40627 -0.09417 -0.04353 -0.12369 -0.08257 32 2S 0.02103 0.18013 0.08579 0.24379 0.17082 33 2PX -0.00016 -0.04555 0.06820 -0.04318 -0.04411 34 2PY -0.00015 -0.04260 -0.08488 0.01202 0.12618 35 2PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 36 3S -0.02015 0.11183 0.06362 0.18072 0.13250 37 3PX 0.00618 -0.00635 0.01138 -0.00106 0.00589 38 3PY 0.00578 -0.00594 -0.01034 0.00640 0.04799 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00336 0.00155 -0.00945 0.00218 0.00111 41 4YY -0.00336 0.00174 0.00888 -0.00380 -0.00929 42 4ZZ -0.00364 -0.01069 -0.00430 -0.01221 -0.00659 43 4XY -0.00004 -0.00167 -0.00061 -0.00396 0.00159 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.40607 -0.09417 -0.12889 -0.02410 0.09431 47 2S -0.02102 0.18013 0.25404 0.04750 -0.19510 48 2PX 0.00021 -0.05968 -0.02942 0.02855 -0.03528 49 2PY -0.00006 0.01811 -0.01325 0.10958 0.09609 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.02016 0.11181 0.18831 0.03522 -0.15133 52 3PX -0.00810 -0.00830 0.00273 0.00530 -0.03453 53 3PY 0.00246 0.00252 -0.00395 0.01508 0.03213 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00339 0.00044 -0.00265 -0.00596 0.00114 56 4YY 0.00333 0.00285 0.00096 0.00565 0.00820 57 4ZZ 0.00364 -0.01068 -0.01272 -0.00238 0.00753 58 4XY -0.00002 0.00093 0.00387 -0.00871 -0.00200 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.40698 -0.09417 -0.08535 0.09954 -0.01174 62 2S 0.02106 0.18014 0.16823 -0.19620 0.02429 63 2PX -0.00005 -0.01412 0.08152 0.07719 -0.19694 64 2PY 0.00021 0.06074 0.03549 -0.00130 -0.05373 65 2PZ 0.00000 0.00001 0.00001 -0.00001 0.00001 66 3S -0.02016 0.11180 0.12470 -0.14544 0.01883 67 3PX 0.00191 -0.00197 0.01258 0.00964 -0.04922 68 3PY -0.00824 0.00845 0.00036 0.00521 -0.01687 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00334 0.00295 -0.00180 -0.00446 0.00295 71 4YY -0.00340 0.00034 0.00068 0.00575 -0.00411 72 4ZZ -0.00365 -0.01068 -0.00842 0.00983 -0.00094 73 4XY 0.00002 0.00074 0.00874 0.00519 -0.00893 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.40485 -0.09417 0.04357 0.12367 -0.08259 77 2S -0.02096 0.18013 -0.08588 -0.24376 0.17085 78 2PX -0.00016 0.04552 0.06820 -0.04312 0.04411 79 2PY -0.00015 0.04262 -0.08491 0.01196 -0.12622 80 2PZ 0.00000 -0.00001 0.00000 0.00001 -0.00001 81 3S 0.02013 0.11182 -0.06366 -0.18070 0.13252 82 3PX 0.00617 0.00635 0.01140 -0.00107 -0.00587 83 3PY 0.00577 0.00594 -0.01032 0.00639 -0.04802 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00335 0.00155 0.00945 -0.00218 0.00111 86 4YY 0.00335 0.00174 -0.00888 0.00379 -0.00929 87 4ZZ 0.00363 -0.01069 0.00430 0.01221 -0.00659 88 4XY 0.00004 -0.00167 0.00061 0.00396 0.00160 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00038 0.03668 -0.07890 -0.01478 -0.10656 92 2S -0.00103 0.00698 -0.02104 -0.00394 -0.04349 93 3PX -0.00015 0.00418 -0.00764 -0.00103 -0.00809 94 3PY 0.00005 -0.00127 0.00206 0.00170 0.00109 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00038 0.03668 -0.05223 0.06095 0.01322 97 2S 0.00103 0.00698 -0.01394 0.01625 0.00539 98 3PX 0.00004 0.00099 -0.00019 0.00224 0.00342 99 3PY -0.00015 -0.00426 0.00533 -0.00575 -0.00023 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00038 0.03668 0.02665 0.07572 0.09327 102 2S -0.00103 0.00698 0.00712 0.02020 0.03807 103 3PX 0.00012 -0.00319 -0.00108 -0.00585 -0.00649 104 3PY 0.00011 -0.00299 -0.00275 -0.00486 -0.00338 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00038 0.03668 0.07890 0.01476 -0.10653 107 2S 0.00103 0.00698 0.02104 0.00395 -0.04348 108 3PX -0.00015 -0.00418 -0.00764 -0.00103 0.00809 109 3PY 0.00005 0.00127 0.00206 0.00170 -0.00108 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00038 0.03668 0.05224 -0.06094 0.01328 112 2S -0.00103 0.00698 0.01393 -0.01626 0.00543 113 3PX 0.00004 -0.00099 -0.00019 0.00224 -0.00342 114 3PY -0.00015 0.00426 0.00533 -0.00575 0.00023 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00038 0.03668 -0.02667 -0.07571 0.09331 117 2S 0.00103 0.00698 -0.00711 -0.02020 0.03809 118 3PX 0.00011 0.00319 -0.00108 -0.00585 0.00650 119 3PY 0.00011 0.00299 -0.00276 -0.00486 0.00339 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.59740 -0.51795 -0.45822 -0.43854 -0.41657 1 1 C 1S 0.04089 0.00877 0.05926 0.00001 -0.02107 2 2S -0.08460 -0.01865 -0.12322 -0.00002 0.04872 3 2PX 0.08035 0.18862 0.12602 -0.08006 0.25212 4 2PY 0.17246 -0.05735 -0.03825 -0.26320 -0.11563 5 2PZ -0.00001 -0.00001 -0.00001 0.00002 -0.00001 6 3S -0.06562 -0.02867 -0.15597 -0.00005 0.09128 7 3PX 0.03148 0.06370 0.03386 -0.02651 0.08146 8 3PY 0.04039 -0.01936 -0.01027 -0.08715 -0.01389 9 3PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 10 4XX 0.00569 0.00232 -0.00589 -0.00212 -0.00942 11 4YY -0.00163 -0.00307 0.01347 0.00212 0.00473 12 4ZZ 0.00326 0.00010 0.00436 0.00000 -0.00065 13 4XY 0.00808 -0.00208 0.00749 -0.00366 -0.00155 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.10213 0.00878 -0.05926 -0.00002 -0.00181 17 2S 0.21128 -0.01866 0.12322 0.00003 0.00419 18 2PX -0.03799 0.04472 -0.02990 0.26798 -0.07827 19 2PY 0.05976 -0.19202 0.12820 0.06240 -0.04236 20 2PZ 0.00000 0.00000 -0.00002 0.00001 0.00000 21 3S 0.16387 -0.02869 0.15598 0.00001 0.00789 22 3PX -0.01622 0.01509 -0.00803 0.08869 0.02513 23 3PY 0.04334 -0.06484 0.03445 0.02067 -0.00138 24 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 25 4XX -0.00740 -0.00328 -0.01424 0.00169 -0.00496 26 4YY -0.00271 0.00253 0.00667 -0.00169 0.00456 27 4ZZ -0.00815 0.00010 -0.00436 0.00000 -0.00006 28 4XY -0.00007 -0.00165 -0.00594 -0.00396 0.01230 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.06123 0.00877 0.05926 0.00000 0.01926 32 2S -0.12667 -0.01866 -0.12322 0.00000 -0.04453 33 2PX -0.14197 -0.14397 -0.09614 -0.18804 0.15004 34 2PY 0.09305 -0.13470 -0.08998 0.20082 0.20722 35 2PZ -0.00001 -0.00001 -0.00002 -0.00001 0.00003 36 3S -0.09825 -0.02864 -0.15597 0.00002 -0.08348 37 3PX -0.04870 -0.04864 -0.02582 -0.06225 0.06406 38 3PY 0.01177 -0.04550 -0.02419 0.06649 0.04123 39 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00001 40 4XX 0.00980 -0.00016 0.00301 0.00380 0.00905 41 4YY -0.00374 -0.00059 0.00456 -0.00381 -0.00477 42 4ZZ 0.00489 0.00010 0.00436 0.00000 0.00059 43 4XY -0.00200 0.00373 -0.01342 -0.00030 0.00490 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.04091 0.00877 -0.05926 -0.00002 0.02107 47 2S -0.08464 -0.01865 0.12322 0.00004 -0.04873 48 2PX -0.08040 -0.18864 0.12603 -0.08001 0.25208 49 2PY -0.17246 0.05728 -0.03822 -0.26322 -0.11546 50 2PZ -0.00001 0.00000 -0.00001 -0.00002 0.00000 51 3S -0.06565 -0.02867 0.15597 0.00004 -0.09132 52 3PX -0.03149 -0.06371 0.03386 -0.02647 0.08147 53 3PY -0.04041 0.01935 -0.01028 -0.08716 -0.01386 54 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 55 4XX 0.00568 0.00232 0.00590 0.00212 0.00941 56 4YY -0.00163 -0.00307 -0.01347 -0.00212 -0.00473 57 4ZZ 0.00327 0.00010 -0.00436 0.00000 0.00065 58 4XY 0.00808 -0.00208 -0.00748 0.00366 0.00155 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.10212 0.00878 0.05926 0.00000 0.00180 62 2S 0.21127 -0.01866 -0.12322 -0.00001 -0.00417 63 2PX 0.03795 -0.04465 -0.02986 0.26800 -0.07824 64 2PY -0.05976 0.19204 0.12820 0.06235 -0.04256 65 2PZ 0.00001 0.00000 0.00000 -0.00001 0.00000 66 3S 0.16387 -0.02869 -0.15598 -0.00002 -0.00780 67 3PX 0.01617 -0.01508 -0.00803 0.08870 0.02513 68 3PY -0.04335 0.06485 0.03445 0.02064 -0.00138 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00740 -0.00328 0.01424 -0.00168 0.00495 71 4YY -0.00271 0.00253 -0.00667 0.00168 -0.00455 72 4ZZ -0.00815 0.00010 0.00436 0.00000 0.00005 73 4XY -0.00007 -0.00165 0.00594 0.00396 -0.01231 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.06121 0.00877 -0.05926 -0.00001 -0.01925 77 2S -0.12664 -0.01866 0.12322 0.00001 0.04452 78 2PX 0.14193 0.14392 -0.09611 -0.18809 0.15004 79 2PY -0.09306 0.13474 -0.09001 0.20078 0.20740 80 2PZ 0.00000 -0.00001 0.00000 0.00001 -0.00002 81 3S -0.09824 -0.02865 0.15597 -0.00002 0.08343 82 3PX 0.04867 0.04862 -0.02582 -0.06228 0.06405 83 3PY -0.01176 0.04551 -0.02418 0.06647 0.04125 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 85 4XX 0.00981 -0.00016 -0.00302 -0.00381 -0.00906 86 4YY -0.00374 -0.00059 -0.00456 0.00380 0.00477 87 4ZZ 0.00489 0.00010 -0.00436 0.00000 -0.00059 88 4XY -0.00200 0.00373 0.01342 0.00029 -0.00490 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.04619 -0.10927 -0.14223 0.00003 -0.15096 92 2S -0.01885 -0.07052 -0.10408 0.00003 -0.14740 93 3PX -0.00246 -0.00476 -0.00638 -0.00159 -0.00456 94 3PY 0.00391 0.00145 0.00194 -0.00523 0.00085 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.11538 -0.10928 0.14220 0.00002 -0.01290 97 2S 0.04709 -0.07053 0.10405 0.00001 -0.01260 98 3PX 0.00161 -0.00113 0.00151 0.00532 -0.00123 99 3PY -0.00858 0.00485 -0.00649 0.00124 0.00012 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.06920 -0.10927 -0.14222 -0.00007 0.13793 102 2S -0.02825 -0.07052 -0.10407 -0.00007 0.13467 103 3PX 0.00201 0.00363 0.00487 -0.00373 -0.00353 104 3PY 0.00551 0.00340 0.00455 0.00399 -0.00239 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.04625 -0.10927 0.14223 -0.00003 0.15090 107 2S -0.01888 -0.07053 0.10408 -0.00004 0.14733 108 3PX 0.00246 0.00476 -0.00638 -0.00159 -0.00456 109 3PY -0.00391 -0.00145 0.00194 -0.00523 0.00085 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.11537 -0.10928 -0.14220 -0.00001 0.01305 112 2S 0.04709 -0.07053 -0.10405 -0.00001 0.01274 113 3PX -0.00161 0.00113 0.00151 0.00532 -0.00123 114 3PY 0.00858 -0.00485 -0.00649 0.00124 0.00012 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.06915 -0.10927 0.14222 0.00008 -0.13802 117 2S -0.02822 -0.07052 0.10407 0.00006 -0.13475 118 3PX -0.00200 -0.00363 0.00487 -0.00373 -0.00354 119 3PY -0.00551 -0.00340 0.00456 0.00399 -0.00240 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 O O O O O Eigenvalues -- -0.41656 -0.35999 -0.33962 -0.33961 -0.24691 1 1 C 1S 0.01008 0.00000 -0.00428 -0.00206 0.00000 2 2S -0.02332 -0.00001 0.01707 0.00826 0.00000 3 2PX -0.14822 0.00002 0.22754 0.02382 -0.00001 4 2PY -0.03622 0.00003 0.05339 -0.25924 -0.00002 5 2PZ 0.00001 0.22176 -0.00003 0.00002 -0.09864 6 3S -0.04370 0.00000 -0.01674 -0.00820 -0.00007 7 3PX -0.03114 0.00002 0.04379 -0.01175 -0.00005 8 3PY 0.03228 0.00001 0.03334 -0.09238 0.00000 9 3PZ 0.00000 0.12831 -0.00002 0.00002 -0.07049 10 4XX -0.00272 0.00000 -0.01390 -0.01315 0.00000 11 4YY 0.00495 0.00000 0.00794 0.01025 0.00000 12 4ZZ 0.00031 0.00000 0.00080 0.00039 0.00000 13 4XY -0.01170 0.00000 0.01473 -0.00387 0.00000 14 4XZ 0.00000 0.00977 0.00000 0.00000 0.00353 15 4YZ 0.00000 -0.00297 0.00000 0.00000 0.01768 16 2 C 1S 0.02327 0.00000 0.00033 0.00474 0.00000 17 2S -0.05383 0.00000 -0.00132 -0.01893 -0.00001 18 2PX -0.07541 -0.00001 -0.26406 -0.03223 0.00000 19 2PY 0.29428 -0.00001 -0.04517 0.22268 0.00002 20 2PZ -0.00001 0.22177 -0.00002 -0.00001 0.23203 21 3S -0.10087 -0.00002 0.00138 0.01859 0.00005 22 3PX -0.01871 -0.00001 -0.09974 -0.00101 0.00001 23 3PY 0.08866 0.00002 -0.02065 0.03643 -0.00004 24 3PZ 0.00000 0.12831 -0.00001 0.00000 0.16580 25 4XX -0.00290 0.00000 -0.00546 -0.01246 0.00000 26 4YY 0.00808 0.00000 0.00593 0.01907 0.00000 27 4ZZ 0.00071 0.00000 -0.00006 -0.00089 0.00000 28 4XY -0.00195 0.00000 0.01003 -0.00991 0.00000 29 4XZ 0.00000 0.00232 0.00000 0.00000 0.01428 30 4YZ 0.00000 -0.00995 0.00000 0.00000 -0.00093 31 3 C 1S 0.01321 0.00000 0.00393 -0.00267 0.00000 32 2S -0.03055 0.00000 -0.01569 0.01065 0.00001 33 2PX 0.17444 -0.00002 0.23851 0.05973 -0.00004 34 2PY 0.06585 0.00000 0.01748 -0.24826 -0.00003 35 2PZ 0.00002 0.22176 0.00003 0.00000 0.33058 36 3S -0.05722 0.00002 0.01547 -0.01039 -0.00005 37 3PX 0.02389 -0.00002 0.06070 0.04310 0.00001 38 3PY 0.04968 -0.00001 -0.02151 -0.07548 0.00002 39 3PZ 0.00001 0.12832 0.00001 0.00000 0.23623 40 4XX -0.00794 0.00000 -0.00204 -0.01107 0.00000 41 4YY 0.01088 0.00000 0.00753 0.00736 0.00000 42 4ZZ 0.00040 0.00000 -0.00073 0.00050 0.00000 43 4XY 0.00445 0.00000 0.01760 -0.01095 0.00000 44 4XZ 0.00000 -0.00746 0.00000 0.00000 -0.00723 45 4YZ 0.00000 -0.00698 0.00000 0.00000 -0.00092 46 4 C 1S -0.01007 0.00000 -0.00427 -0.00209 0.00000 47 2S 0.02331 0.00001 0.01705 0.00832 0.00000 48 2PX -0.14842 -0.00001 -0.22742 -0.02402 0.00000 49 2PY -0.03623 -0.00003 -0.05339 0.25932 0.00001 50 2PZ 0.00000 0.22177 0.00000 0.00003 0.09852 51 3S 0.04362 0.00000 -0.01679 -0.00810 0.00007 52 3PX -0.03114 0.00000 -0.04374 0.01167 -0.00004 53 3PY 0.03227 -0.00002 -0.03333 0.09242 0.00001 54 3PZ 0.00000 0.12831 0.00000 0.00002 0.07042 55 4XX 0.00271 0.00000 -0.01391 -0.01316 0.00000 56 4YY -0.00495 0.00000 0.00795 0.01026 0.00000 57 4ZZ -0.00031 0.00000 0.00080 0.00039 0.00000 58 4XY 0.01170 0.00000 0.01471 -0.00387 0.00000 59 4XZ 0.00000 -0.00977 0.00000 0.00000 0.00353 60 4YZ 0.00000 0.00297 0.00000 0.00000 0.01768 61 5 C 1S -0.02328 0.00001 0.00035 0.00474 0.00000 62 2S 0.05383 -0.00001 -0.00138 -0.01892 0.00001 63 2PX -0.07525 0.00001 0.26411 0.03227 -0.00002 64 2PY 0.29430 0.00002 0.04494 -0.22265 0.00000 65 2PZ 0.00001 0.22177 -0.00002 0.00002 -0.23194 66 3S 0.10088 -0.00002 0.00128 0.01859 -0.00005 67 3PX -0.01868 0.00001 0.09976 0.00104 0.00000 68 3PY 0.08867 0.00000 0.02055 -0.03642 -0.00005 69 3PZ 0.00001 0.12831 -0.00001 0.00001 -0.16575 70 4XX 0.00290 0.00000 -0.00546 -0.01247 0.00000 71 4YY -0.00808 0.00000 0.00594 0.01908 0.00000 72 4ZZ -0.00071 0.00000 -0.00006 -0.00089 0.00000 73 4XY 0.00196 0.00000 0.01003 -0.00990 0.00000 74 4XZ 0.00000 -0.00231 0.00000 0.00000 0.01427 75 4YZ 0.00000 0.00995 0.00000 0.00000 -0.00093 76 6 C 1S -0.01322 -0.00001 0.00394 -0.00265 0.00001 77 2S 0.03056 0.00001 -0.01572 0.01060 -0.00002 78 2PX 0.17425 0.00001 -0.23863 -0.05986 -0.00002 79 2PY 0.06580 -0.00002 -0.01755 0.24811 0.00000 80 2PZ -0.00001 0.22177 0.00000 0.00002 -0.33056 81 3S 0.05729 0.00001 0.01541 -0.01048 0.00004 82 3PX 0.02388 0.00001 -0.06075 -0.04315 0.00003 83 3PY 0.04969 0.00000 0.02148 0.07541 0.00004 84 3PZ 0.00000 0.12832 0.00000 0.00001 -0.23622 85 4XX 0.00794 0.00000 -0.00205 -0.01106 0.00000 86 4YY -0.01088 0.00000 0.00754 0.00735 0.00000 87 4ZZ -0.00041 0.00000 -0.00074 0.00050 0.00000 88 4XY -0.00444 0.00000 0.01760 -0.01095 0.00000 89 4XZ 0.00000 0.00746 0.00000 0.00000 -0.00722 90 4YZ 0.00000 0.00698 0.00000 0.00000 -0.00093 91 7 H 1S 0.07209 0.00000 -0.15445 -0.07502 0.00000 92 2S 0.07039 0.00000 -0.17990 -0.08738 -0.00001 93 3PX 0.00180 0.00000 -0.00250 -0.00261 0.00000 94 3PY -0.00165 0.00000 0.00274 -0.00327 0.00000 95 3PZ 0.00000 0.00473 0.00000 0.00000 -0.00255 96 8 H 1S 0.16682 -0.00001 0.01215 0.17127 0.00001 97 2S 0.16289 -0.00001 0.01415 0.19950 0.00003 98 3PX 0.00107 0.00000 -0.00414 0.00110 0.00000 99 3PY -0.00499 0.00000 -0.00122 -0.00338 0.00000 100 3PZ 0.00000 0.00473 0.00000 0.00000 0.00601 101 9 H 1S 0.09468 0.00000 0.14219 -0.09625 -0.00002 102 2S 0.09245 0.00001 0.16562 -0.11211 -0.00004 103 3PX -0.00145 0.00000 -0.00049 0.00390 0.00000 104 3PY -0.00268 0.00000 -0.00377 -0.00126 0.00000 105 3PZ 0.00000 0.00473 0.00000 0.00000 0.00856 106 10 H 1S -0.07222 0.00001 -0.15440 -0.07511 0.00001 107 2S -0.07053 0.00000 -0.17984 -0.08749 0.00002 108 3PX 0.00180 0.00000 0.00250 0.00261 0.00000 109 3PY -0.00166 0.00000 -0.00273 0.00327 0.00000 110 3PZ 0.00000 0.00473 0.00000 0.00000 0.00255 111 11 H 1S -0.16681 -0.00001 0.01226 0.17127 0.00000 112 2S -0.16287 -0.00002 0.01428 0.19949 -0.00002 113 3PX 0.00107 0.00000 0.00414 -0.00110 0.00000 114 3PY -0.00499 0.00000 0.00122 0.00338 0.00000 115 3PZ 0.00000 0.00473 0.00000 0.00000 -0.00601 116 12 H 1S -0.09455 0.00002 0.14225 -0.09616 0.00000 117 2S -0.09232 0.00002 0.16569 -0.11200 0.00002 118 3PX -0.00145 0.00000 0.00049 -0.00390 0.00000 119 3PY -0.00268 0.00000 0.00378 0.00126 0.00000 120 3PZ 0.00000 0.00473 0.00000 0.00000 -0.00856 21 22 23 24 25 O V V V V Eigenvalues -- -0.24691 0.00267 0.00267 0.09116 0.14516 1 1 C 1S 0.00000 0.00000 -0.00001 0.03929 0.01365 2 2S 0.00000 0.00001 0.00002 -0.06816 -0.01323 3 2PX -0.00003 0.00003 0.00000 0.11917 0.09109 4 2PY -0.00002 0.00002 -0.00001 -0.03623 -0.00134 5 2PZ -0.32478 0.33611 -0.14020 0.00001 0.00001 6 3S 0.00002 0.00000 0.00002 -0.51060 -0.34186 7 3PX -0.00001 0.00004 -0.00004 0.26763 0.14355 8 3PY -0.00002 0.00006 -0.00001 -0.08133 -0.25765 9 3PZ -0.23208 0.44290 -0.18473 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.01990 -0.00183 11 4YY 0.00000 0.00000 0.00000 -0.00928 0.00276 12 4ZZ 0.00000 0.00000 0.00000 0.00008 0.00131 13 4XY 0.00000 0.00000 0.00000 -0.01128 -0.01171 14 4XZ -0.00714 -0.00495 0.01147 0.00000 0.00000 15 4YZ -0.00352 0.01353 0.02533 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00001 0.03929 -0.02456 17 2S 0.00001 0.00001 -0.00001 -0.06814 0.02382 18 2PX 0.00003 0.00001 -0.00002 0.02825 -0.01534 19 2PY -0.00001 -0.00001 0.00002 -0.12133 0.15782 20 2PZ -0.24774 -0.04655 0.36119 -0.00001 -0.00002 21 3S 0.00000 0.00002 -0.00004 -0.51057 0.61431 22 3PX 0.00001 0.00005 -0.00002 0.06346 -0.25129 23 3PY 0.00001 0.00002 -0.00001 -0.27240 0.33293 24 3PZ -0.17703 -0.06132 0.47596 -0.00001 -0.00003 25 4XX 0.00000 0.00000 0.00000 -0.01044 0.00163 26 4YY 0.00000 0.00000 0.00000 0.02107 -0.00330 27 4ZZ 0.00000 0.00000 0.00000 0.00008 -0.00236 28 4XY 0.00000 0.00000 0.00000 -0.00895 0.01174 29 4XZ 0.01148 -0.02859 -0.00584 0.00000 0.00000 30 4YZ 0.00722 -0.00788 0.00820 0.00000 0.00000 31 3 C 1S 0.00000 0.00001 0.00000 0.03929 -0.03828 32 2S 0.00000 -0.00001 0.00001 -0.06816 0.03719 33 2PX -0.00002 0.00004 0.00001 -0.09096 0.17568 34 2PY 0.00000 0.00001 0.00001 -0.08510 0.17042 35 2PZ 0.07695 -0.28947 -0.22097 0.00001 0.00004 36 3S 0.00003 -0.00004 -0.00002 -0.51054 0.95711 37 3PX -0.00002 0.00006 0.00001 -0.20431 0.45771 38 3PY -0.00001 -0.00002 0.00004 -0.19115 0.37992 39 3PZ 0.05500 -0.38142 -0.29122 -0.00001 0.00007 40 4XX 0.00000 0.00000 0.00000 0.00648 -0.00369 41 4YY 0.00000 0.00000 0.00000 0.00415 0.00107 42 4ZZ 0.00000 0.00000 0.00000 0.00008 -0.00367 43 4XY 0.00000 0.00000 0.00000 0.02023 -0.01188 44 4XZ 0.01148 0.00693 -0.02039 0.00000 0.00000 45 4YZ -0.01428 -0.01833 0.01345 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 -0.00001 0.03929 -0.01374 47 2S 0.00000 0.00000 0.00002 -0.06816 0.01338 48 2PX 0.00000 -0.00001 -0.00001 -0.11918 0.09106 49 2PY -0.00003 -0.00002 0.00001 0.03618 -0.00136 50 2PZ 0.32481 0.33608 -0.14027 -0.00002 -0.00001 51 3S -0.00002 0.00001 0.00003 -0.51058 0.34310 52 3PX 0.00001 -0.00002 0.00002 -0.26766 0.14374 53 3PY -0.00002 -0.00005 0.00003 0.08122 -0.25781 54 3PZ 0.23210 0.44284 -0.18489 -0.00002 -0.00003 55 4XX 0.00000 0.00000 0.00000 0.01990 0.00183 56 4YY 0.00000 0.00000 0.00000 -0.00928 -0.00277 57 4ZZ 0.00000 0.00000 0.00000 0.00008 -0.00131 58 4XY 0.00000 0.00000 0.00000 -0.01127 0.01170 59 4XZ -0.00714 0.00495 -0.01148 0.00000 0.00000 60 4YZ -0.00353 -0.01352 -0.02533 0.00000 0.00000 61 5 C 1S 0.00000 -0.00001 0.00001 0.03929 0.02462 62 2S -0.00001 0.00001 -0.00001 -0.06813 -0.02394 63 2PX 0.00001 0.00000 0.00001 -0.02820 -0.01538 64 2PY 0.00000 0.00001 0.00000 0.12133 0.15778 65 2PZ 0.24782 -0.04663 0.36118 0.00002 0.00001 66 3S 0.00000 0.00002 -0.00006 -0.51057 -0.61529 67 3PX 0.00000 -0.00003 0.00003 -0.06336 -0.25151 68 3PY 0.00002 -0.00002 0.00002 0.27241 0.33305 69 3PZ 0.17708 -0.06148 0.47593 0.00001 -0.00001 70 4XX 0.00000 0.00000 0.00000 -0.01044 -0.00162 71 4YY 0.00000 0.00000 0.00000 0.02107 0.00331 72 4ZZ 0.00000 0.00000 0.00000 0.00008 0.00236 73 4XY 0.00000 0.00000 0.00000 -0.00895 -0.01172 74 4XZ 0.01149 0.02859 0.00583 0.00000 0.00000 75 4YZ 0.00722 0.00789 -0.00820 0.00000 0.00000 76 6 C 1S 0.00000 0.00001 0.00000 0.03929 0.03830 77 2S 0.00000 -0.00001 0.00000 -0.06816 -0.03722 78 2PX 0.00000 -0.00002 0.00000 0.09093 0.17572 79 2PY -0.00001 0.00000 0.00000 0.08514 0.17037 80 2PZ -0.07707 -0.28952 -0.22091 -0.00002 -0.00001 81 3S -0.00003 -0.00004 -0.00001 -0.51054 -0.95734 82 3PX -0.00001 -0.00003 0.00000 0.20425 0.45793 83 3PY -0.00001 0.00004 -0.00001 0.19124 0.37976 84 3PZ -0.05507 -0.38152 -0.29108 -0.00002 0.00001 85 4XX 0.00000 0.00000 0.00000 0.00648 0.00367 86 4YY 0.00000 0.00000 0.00000 0.00415 -0.00105 87 4ZZ 0.00000 0.00000 0.00000 0.00008 0.00367 88 4XY 0.00000 0.00000 0.00000 0.02023 0.01188 89 4XZ 0.01148 -0.00694 0.02038 0.00000 0.00000 90 4YZ -0.01428 0.01834 -0.01345 0.00000 0.00000 91 7 H 1S 0.00001 0.00000 -0.00001 0.05847 0.01547 92 2S 0.00001 0.00000 -0.00005 0.72904 0.43250 93 3PX 0.00000 0.00000 0.00000 -0.00473 -0.00052 94 3PY 0.00000 0.00000 0.00000 0.00144 0.00269 95 3PZ -0.00841 0.01256 -0.00524 0.00000 0.00000 96 8 H 1S -0.00001 -0.00001 0.00001 0.05847 -0.02777 97 2S -0.00002 -0.00003 0.00002 0.72901 -0.77686 98 3PX 0.00000 0.00000 0.00000 -0.00112 0.00247 99 3PY 0.00000 0.00000 0.00000 0.00481 -0.00178 100 3PZ -0.00642 -0.00174 0.01350 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.05846 -0.04323 102 2S 0.00000 0.00001 -0.00002 0.72908 -1.21002 103 3PX 0.00000 0.00000 0.00000 0.00361 -0.00290 104 3PY 0.00000 0.00000 0.00000 0.00337 -0.00213 105 3PZ 0.00199 -0.01082 -0.00826 0.00000 0.00000 106 10 H 1S 0.00000 -0.00001 -0.00001 0.05846 -0.01546 107 2S 0.00000 -0.00002 -0.00004 0.72902 -0.43318 108 3PX 0.00000 0.00000 0.00000 0.00473 -0.00052 109 3PY 0.00000 0.00000 0.00000 -0.00143 0.00268 110 3PZ 0.00841 0.01256 -0.00524 0.00000 0.00000 111 11 H 1S 0.00000 -0.00001 0.00001 0.05847 0.02776 112 2S 0.00001 -0.00003 0.00004 0.72899 0.77737 113 3PX 0.00000 0.00000 0.00000 0.00112 0.00246 114 3PY 0.00000 0.00000 0.00000 -0.00481 -0.00178 115 3PZ 0.00642 -0.00174 0.01350 0.00000 0.00000 116 12 H 1S 0.00000 0.00001 0.00000 0.05847 0.04323 117 2S 0.00000 0.00004 0.00001 0.72910 1.21015 118 3PX 0.00000 0.00000 0.00000 -0.00361 -0.00289 119 3PY 0.00000 0.00000 0.00000 -0.00338 -0.00214 120 3PZ -0.00200 -0.01082 -0.00825 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 0.14517 0.16190 0.18187 0.18187 0.19074 1 1 C 1S 0.03632 0.00001 0.02546 -0.08568 -0.05490 2 2S -0.03529 -0.00002 -0.03831 0.12896 0.16087 3 2PX 0.21926 0.00000 0.00925 -0.11480 -0.07224 4 2PY -0.07651 -0.00002 -0.08515 0.01049 0.02198 5 2PZ -0.00002 0.29073 -0.00002 0.00001 0.00005 6 3S -0.90787 0.00010 -0.45216 1.52058 -0.21743 7 3PX 0.56119 0.00013 0.02459 -0.52566 -1.19320 8 3PY -0.08954 -0.00011 -0.44260 0.03086 0.36293 9 3PZ -0.00005 0.52909 -0.00006 0.00003 0.00012 10 4XX 0.01148 0.00000 0.00501 0.00436 -0.00772 11 4YY -0.00900 0.00000 -0.00221 -0.01378 -0.01810 12 4ZZ 0.00348 0.00000 0.00082 -0.00275 0.00778 13 4XY -0.00284 0.00000 0.01168 -0.00272 -0.00401 14 4XZ 0.00000 -0.01478 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00449 0.00000 0.00000 0.00000 16 2 C 1S 0.03004 -0.00002 -0.08692 0.02084 0.05491 17 2S -0.02920 0.00003 0.13081 -0.03136 -0.16088 18 2PX 0.06005 -0.00001 -0.00739 0.08407 0.01714 19 2PY -0.18298 0.00000 0.11586 -0.00868 -0.07355 20 2PZ 0.00001 -0.29073 0.00002 0.00000 -0.00005 21 3S -0.75080 0.00009 1.54264 -0.36991 0.21735 22 3PX -0.02974 -0.00006 -0.01964 0.43955 0.28303 23 3PY -0.48488 0.00015 0.52852 -0.02570 -1.21468 24 3PZ 0.00001 -0.52910 0.00008 -0.00002 -0.00005 25 4XX -0.00920 -0.00001 -0.01395 -0.00159 0.01852 26 4YY 0.01126 0.00000 0.00439 0.00388 0.00730 27 4ZZ 0.00288 0.00001 -0.00279 0.00067 -0.00778 28 4XY 0.00264 0.00000 -0.00195 0.01203 0.00318 29 4XZ 0.00000 0.00350 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.01505 0.00000 0.00000 -0.00001 31 3 C 1S -0.00634 0.00000 0.06147 0.06488 -0.05492 32 2S 0.00620 -0.00003 -0.09251 -0.09761 0.16089 33 2PX 0.04749 -0.00002 -0.01839 -0.10111 0.05517 34 2PY 0.00808 -0.00003 -0.09882 -0.01715 0.05158 35 2PZ 0.00000 0.29073 -0.00001 0.00000 0.00004 36 3S 0.15790 0.00014 -1.09080 -1.15196 -0.21706 37 3PX -0.07633 -0.00015 -0.05294 -0.48724 0.91103 38 3PY 0.22454 -0.00018 -0.48071 -0.04647 0.85190 39 3PZ 0.00000 0.52909 -0.00002 0.00001 0.00018 40 4XX 0.00988 0.00000 0.01082 -0.00433 -0.01250 41 4YY -0.01032 0.00000 -0.00407 0.01146 -0.01333 42 4ZZ -0.00060 0.00000 0.00197 0.00208 0.00778 43 4XY -0.00275 0.00000 -0.00792 -0.00714 0.00720 44 4XZ 0.00000 0.01128 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.01056 0.00000 0.00000 0.00000 46 4 C 1S -0.03629 -0.00001 0.02542 -0.08568 0.05492 47 2S 0.03524 0.00003 -0.03826 0.12892 -0.16090 48 2PX 0.21924 0.00001 -0.00910 0.11486 -0.07229 49 2PY -0.07658 -0.00002 0.08506 -0.01038 0.02192 50 2PZ 0.00000 -0.29073 0.00000 0.00000 -0.00004 51 3S 0.90742 -0.00002 -0.45093 1.52101 0.21698 52 3PX 0.56104 0.00017 -0.02427 0.52566 -1.19360 53 3PY -0.08976 -0.00011 0.44229 -0.03007 0.36215 54 3PZ -0.00001 -0.52910 -0.00002 0.00001 -0.00009 55 4XX -0.01150 0.00000 0.00500 0.00436 0.00772 56 4YY 0.00902 0.00000 -0.00221 -0.01377 0.01810 57 4ZZ -0.00348 0.00000 0.00082 -0.00275 -0.00778 58 4XY 0.00283 0.00000 0.01168 -0.00272 0.00402 59 4XZ 0.00000 -0.01479 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00449 0.00000 0.00000 0.00000 61 5 C 1S -0.02998 0.00001 -0.08693 0.02078 -0.05492 62 2S 0.02910 -0.00002 0.13082 -0.03127 0.16089 63 2PX 0.06011 -0.00001 0.00728 -0.08400 0.01710 64 2PY -0.18298 -0.00002 -0.11593 0.00850 -0.07357 65 2PZ 0.00001 0.29074 0.00002 -0.00001 0.00005 66 3S 0.74995 0.00003 1.54298 -0.36872 -0.21723 67 3PX -0.02955 -0.00006 0.01895 -0.43920 0.28236 68 3PY -0.48468 0.00009 -0.52882 0.02501 -1.21488 69 3PZ 0.00004 0.52910 0.00007 -0.00004 0.00006 70 4XX 0.00922 0.00001 -0.01394 -0.00159 -0.01852 71 4YY -0.01127 0.00000 0.00439 0.00387 -0.00730 72 4ZZ -0.00288 -0.00001 -0.00279 0.00067 0.00778 73 4XY -0.00265 0.00000 -0.00196 0.01204 -0.00319 74 4XZ 0.00000 0.00350 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.01505 0.00000 0.00000 0.00000 76 6 C 1S 0.00624 0.00000 0.06150 0.06487 0.05490 77 2S -0.00603 0.00003 -0.09254 -0.09763 -0.16087 78 2PX 0.04751 -0.00002 0.01842 0.10098 0.05509 79 2PY 0.00808 -0.00003 0.09896 0.01714 0.05162 80 2PZ 0.00000 -0.29073 0.00002 0.00002 -0.00002 81 3S -0.15655 -0.00013 -1.09166 -1.15101 0.21741 82 3PX -0.07647 -0.00015 0.05277 0.48690 0.91032 83 3PY 0.22432 -0.00018 0.48130 0.04693 0.85249 84 3PZ 0.00001 -0.52909 0.00003 0.00005 -0.00014 85 4XX -0.00989 0.00000 0.01082 -0.00433 0.01250 86 4YY 0.01031 0.00000 -0.00406 0.01146 0.01333 87 4ZZ 0.00060 0.00000 0.00197 0.00208 -0.00778 88 4XY 0.00276 0.00000 -0.00792 -0.00715 -0.00720 89 4XZ 0.00000 0.01128 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.01056 0.00000 0.00000 0.00000 91 7 H 1S 0.04098 0.00002 0.00406 -0.01365 -0.04617 92 2S 1.14741 0.00008 0.35650 -1.19893 -1.21846 93 3PX -0.00351 0.00000 -0.00338 0.00121 0.00384 94 3PY 0.00012 0.00000 -0.00894 -0.00332 -0.00117 95 3PZ 0.00000 0.01500 0.00000 0.00000 0.00000 96 8 H 1S 0.03388 -0.00001 -0.01384 0.00332 0.04616 97 2S 0.94876 -0.00020 -1.21615 0.29184 1.21855 98 3PX 0.00095 0.00000 0.00274 0.00931 -0.00091 99 3PY 0.00310 0.00000 -0.00157 0.00270 0.00390 100 3PZ 0.00000 -0.01500 0.00000 0.00000 0.00000 101 9 H 1S -0.00709 0.00002 0.00978 0.01032 -0.04616 102 2S -0.19917 0.00016 0.85989 0.90801 -1.21873 103 3PX 0.00131 0.00000 0.00604 -0.00350 -0.00293 104 3PY -0.00226 0.00000 -0.00423 0.00609 -0.00274 105 3PZ 0.00000 0.01500 0.00000 0.00000 0.00000 106 10 H 1S -0.04099 -0.00001 0.00405 -0.01363 0.04617 107 2S -1.14718 -0.00021 0.35545 -1.19892 1.21882 108 3PX -0.00351 0.00000 0.00337 -0.00121 0.00384 109 3PY 0.00011 0.00000 0.00894 0.00332 -0.00116 110 3PZ 0.00000 -0.01501 0.00000 0.00000 0.00000 111 11 H 1S -0.03389 0.00002 -0.01384 0.00330 -0.04616 112 2S -0.94831 0.00004 -1.21646 0.29044 -1.21866 113 3PX 0.00097 0.00000 -0.00274 -0.00931 -0.00091 114 3PY 0.00310 0.00000 0.00157 -0.00269 0.00390 115 3PZ 0.00000 0.01500 0.00000 0.00000 0.00000 116 12 H 1S 0.00710 0.00000 0.00979 0.01033 0.04616 117 2S 0.19842 -0.00022 0.86063 0.90758 1.21845 118 3PX 0.00131 0.00000 -0.00605 0.00350 -0.00293 119 3PY -0.00226 0.00000 0.00423 -0.00609 -0.00274 120 3PZ 0.00000 -0.01500 0.00000 0.00000 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 0.30072 0.30073 0.31820 0.31822 0.46726 1 1 C 1S 0.04657 0.05386 0.01817 -0.04780 -0.00001 2 2S -0.05359 -0.06194 -0.01596 0.04189 -0.00023 3 2PX -0.16116 -0.19253 0.06424 0.06930 0.09438 4 2PY 0.06045 0.04743 0.26687 0.08654 0.31096 5 2PZ 0.00001 0.00001 0.00001 0.00000 -0.00002 6 3S -1.23477 -1.42948 -0.68157 1.79733 0.00064 7 3PX -0.77706 -1.26590 0.45406 0.36419 -0.14176 8 3PY 0.89203 -0.19110 1.73790 0.59135 -0.46799 9 3PZ 0.00000 0.00004 -0.00004 -0.00002 0.00002 10 4XX -0.01215 0.01266 -0.02263 0.02569 0.02255 11 4YY 0.01498 -0.00940 0.02185 -0.02363 -0.02257 12 4ZZ 0.00040 0.00046 -0.00036 0.00097 0.00000 13 4XY -0.02258 0.02028 -0.01125 -0.02963 0.03887 14 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 16 2 C 1S 0.02310 -0.06735 0.05042 -0.00856 0.00001 17 2S -0.02660 0.07746 -0.04419 0.00753 -0.00026 18 2PX -0.03313 0.05059 0.03679 0.28305 -0.31651 19 2PY 0.08004 -0.24265 0.05323 0.05783 -0.07357 20 2PZ -0.00001 0.00002 -0.00003 0.00000 -0.00001 21 3S -0.61190 1.78718 -1.89542 0.32034 -0.00027 22 3PX -0.88044 0.05828 0.26041 1.84993 0.47641 23 3PY 0.30750 -1.47152 0.25252 0.39425 0.11110 24 3PZ -0.00005 0.00011 -0.00014 0.00004 0.00001 25 4XX 0.01399 0.00190 0.03024 -0.01478 -0.01792 26 4YY -0.01258 -0.00597 -0.03242 0.01515 0.01789 27 4ZZ 0.00020 -0.00058 -0.00102 0.00016 0.00000 28 4XY -0.03082 -0.01108 0.02230 0.01923 0.04197 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.06993 0.01340 0.03232 0.03964 -0.00001 32 2S 0.08042 -0.01543 -0.02830 -0.03475 -0.00028 33 2PX -0.18538 0.04643 -0.13440 0.15217 0.22209 34 2PY -0.17852 0.02320 0.18401 -0.11207 -0.23721 35 2PZ -0.00004 0.00001 0.00003 0.00003 0.00001 36 3S 1.85534 -0.35454 -1.21570 -1.48913 0.00052 37 3PX -0.98538 0.77182 -0.92478 0.94205 -0.33444 38 3PY -1.14561 -0.39923 1.16021 -0.78759 0.35682 39 3PZ -0.00016 0.00004 0.00008 0.00013 -0.00001 40 4XX 0.00397 0.03131 -0.01905 0.01114 -0.04045 41 4YY -0.00821 -0.03049 0.01765 -0.01285 0.04041 42 4ZZ -0.00060 0.00012 -0.00066 -0.00079 0.00000 43 4XY 0.00036 -0.00241 -0.02588 -0.03413 0.00312 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.04678 0.05368 -0.01780 0.04794 0.00001 47 2S -0.05380 -0.06175 0.01559 -0.04203 -0.00028 48 2PX 0.16097 0.19208 0.06532 0.06971 0.09453 49 2PY -0.06149 -0.04856 0.26655 0.08637 0.31091 50 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.00002 51 3S -1.24164 -1.42334 0.67030 -1.80176 -0.00027 52 3PX 0.77561 1.26366 0.46106 0.36850 -0.14196 53 3PY -0.89777 0.18455 1.73396 0.59494 -0.46799 54 3PZ -0.00001 0.00001 0.00004 0.00000 -0.00002 55 4XX -0.01232 0.01273 0.02260 -0.02561 -0.02255 56 4YY 0.01514 -0.00946 -0.02182 0.02354 0.02251 57 4ZZ 0.00040 0.00046 0.00037 -0.00096 0.00000 58 4XY -0.02256 0.02011 0.01120 0.02977 -0.03889 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 61 5 C 1S 0.02336 -0.06726 -0.05049 0.00817 -0.00001 62 2S -0.02686 0.07737 0.04426 -0.00713 -0.00026 63 2PX 0.03365 -0.05206 0.03670 0.28278 -0.31648 64 2PY -0.08007 0.24225 0.05342 0.05899 -0.07374 65 2PZ 0.00000 0.00001 0.00002 0.00000 0.00001 66 3S -0.62052 1.78416 1.89745 -0.30834 0.00064 67 3PX 0.88333 -0.06671 0.26490 1.84730 0.47631 68 3PY -0.30719 1.46944 0.25502 0.40219 0.11127 69 3PZ -0.00005 0.00009 0.00013 -0.00005 -0.00001 70 4XX 0.01417 0.00191 -0.03017 0.01477 0.01786 71 4YY -0.01277 -0.00599 0.03235 -0.01514 -0.01789 72 4ZZ 0.00020 -0.00058 0.00102 -0.00018 0.00000 73 4XY -0.03076 -0.01094 -0.02246 -0.01921 -0.04199 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.06988 0.01367 -0.03262 -0.03939 0.00001 77 2S 0.08036 -0.01570 0.02861 0.03450 -0.00024 78 2PX 0.18641 -0.04675 -0.13371 0.15164 0.22197 79 2PY 0.17737 -0.02308 0.18462 -0.11261 -0.23733 80 2PZ -0.00002 0.00000 -0.00002 -0.00001 -0.00001 81 3S 1.85356 -0.36371 1.22495 1.48157 -0.00015 82 3PX 0.99132 -0.77332 -0.92228 0.93550 -0.33435 83 3PY 1.13913 0.40026 1.16693 -0.78828 0.35698 84 3PZ -0.00013 0.00003 -0.00007 -0.00012 0.00001 85 4XX 0.00386 0.03132 0.01915 -0.01102 0.04042 86 4YY -0.00810 -0.03050 -0.01775 0.01273 -0.04045 87 4ZZ -0.00060 0.00011 0.00065 0.00080 0.00000 88 4XY 0.00033 -0.00264 0.02587 0.03412 -0.00307 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.01242 -0.01487 -0.04880 0.12973 0.00001 92 2S -0.64017 -0.73650 0.05756 -0.16021 0.00006 93 3PX 0.00578 -0.00282 0.00756 -0.00605 -0.00829 94 3PY 0.01512 -0.01385 0.01435 0.00802 -0.02729 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00595 0.01844 -0.13673 0.02270 -0.00002 97 2S -0.31915 0.92214 0.16832 -0.02528 -0.00008 98 3PX -0.01958 -0.00722 0.00458 0.01601 0.02778 99 3PY -0.00512 0.00002 -0.00773 0.00519 0.00646 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.01909 -0.00329 -0.08795 -0.10712 -0.00005 102 2S 0.95789 -0.18633 0.11000 0.12984 0.00014 103 3PX 0.00407 0.01414 -0.01296 0.00251 -0.01949 104 3PY -0.00183 -0.01556 0.00579 -0.01250 0.02082 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.01300 -0.01436 0.04871 -0.12976 -0.00004 107 2S -0.63902 -0.73754 -0.06229 0.15836 -0.00003 108 3PX -0.00582 0.00282 0.00753 -0.00602 -0.00829 109 3PY -0.01517 0.01379 0.01431 0.00814 -0.02728 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00667 0.01819 0.13674 -0.02260 0.00000 112 2S -0.31773 0.92265 -0.16746 0.03029 0.00009 113 3PX 0.01960 0.00714 0.00471 0.01600 0.02778 114 3PY 0.00517 -0.00003 -0.00770 0.00517 0.00647 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.01895 -0.00406 0.08803 0.10706 0.00002 117 2S 0.95817 -0.18481 -0.10614 -0.13301 -0.00012 118 3PX -0.00400 -0.01412 -0.01303 0.00244 -0.01949 119 3PY 0.00178 0.01560 0.00585 -0.01242 0.02082 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.52696 0.54834 0.55032 0.56115 0.59183 1 1 C 1S 0.00003 -0.10941 -0.00199 0.00031 -0.01215 2 2S -0.00005 0.10828 0.32680 -0.00049 -0.42053 3 2PX -0.00004 0.17075 0.22585 0.08835 -0.00415 4 2PY 0.00002 -0.05093 -0.06831 0.29259 0.00127 5 2PZ 0.42480 0.00012 0.00004 -0.00008 0.00002 6 3S -0.00123 3.76021 -0.25217 -0.01182 0.51333 7 3PX -0.00089 2.75401 -0.19076 0.90996 -0.12111 8 3PY 0.00029 -0.82835 0.05890 3.02441 0.03601 9 3PZ -0.30548 -0.00012 -0.00002 -0.00021 0.00000 10 4XX 0.00001 -0.02195 -0.02721 -0.00876 -0.09549 11 4YY -0.00001 -0.00302 0.07507 0.00879 -0.03331 12 4ZZ -0.00001 0.01995 0.00178 -0.00005 0.03159 13 4XY 0.00000 0.00725 0.03955 -0.01524 0.02401 14 4XZ 0.01486 0.00001 0.00000 0.00000 0.00001 15 4YZ -0.00453 0.00001 -0.00001 0.00000 0.00001 16 2 C 1S -0.00003 0.10941 -0.00187 -0.00033 -0.01210 17 2S -0.00001 -0.10857 0.32667 0.00011 -0.42058 18 2PX 0.00000 -0.03947 0.05345 0.29781 -0.00094 19 2PY -0.00002 0.17396 -0.22956 0.06895 0.00438 20 2PZ 0.42479 0.00033 -0.00001 0.00004 0.00010 21 3S 0.00124 -3.76014 -0.25532 0.01263 0.51341 22 3PX 0.00020 -0.64407 -0.04464 3.07836 -0.02949 23 3PY -0.00091 2.80258 0.19709 0.70727 0.12291 24 3PZ -0.30547 -0.00050 -0.00002 0.00010 -0.00014 25 4XX -0.00002 0.00220 0.07917 -0.00704 -0.03077 26 4YY -0.00001 0.02272 -0.03126 0.00692 -0.09792 27 4ZZ 0.00001 -0.01995 0.00174 0.00007 0.03155 28 4XY 0.00000 -0.00577 0.03141 0.01643 0.01906 29 4XZ 0.00354 0.00001 0.00001 -0.00001 -0.00001 30 4YZ -0.01513 -0.00003 -0.00001 0.00000 0.00000 31 3 C 1S 0.00003 -0.10941 -0.00198 0.00033 -0.01214 32 2S -0.00003 0.10826 0.32682 -0.00050 -0.42055 33 2PX 0.00002 -0.12945 -0.17213 0.20923 0.00291 34 2PY 0.00002 -0.12242 -0.16132 -0.22282 0.00327 35 2PZ 0.42485 0.00031 0.00005 0.00004 -0.00004 36 3S -0.00121 3.76019 -0.25208 -0.01260 0.51331 37 3PX 0.00066 -2.09437 0.14650 2.16458 0.09210 38 3PY 0.00064 -1.97083 0.13559 -2.30002 0.08653 39 3PZ -0.30554 -0.00053 -0.00002 0.00010 0.00009 40 4XX 0.00001 -0.01319 0.01984 0.01584 -0.06686 41 4YY 0.00001 -0.01178 0.02804 -0.01580 -0.06192 42 4ZZ -0.00001 0.01995 0.00177 -0.00006 0.03158 43 4XY 0.00000 -0.01309 -0.07093 -0.00116 -0.04309 44 4XZ -0.01136 -0.00003 0.00000 0.00001 -0.00002 45 4YZ -0.01060 -0.00002 0.00000 0.00000 -0.00001 46 4 C 1S -0.00003 0.10941 -0.00189 -0.00033 -0.01215 47 2S 0.00001 -0.10857 0.32670 0.00010 -0.42054 48 2PX -0.00003 0.17040 -0.22559 -0.08916 0.00409 49 2PY 0.00001 -0.05281 0.06859 -0.29233 -0.00150 50 2PZ 0.42480 0.00014 0.00001 -0.00009 -0.00001 51 3S 0.00125 -3.76001 -0.25559 0.01291 0.51330 52 3PX -0.00091 2.74926 0.19316 -0.92671 0.12123 53 3PY 0.00026 -0.84342 -0.06003 -3.01936 -0.03569 54 3PZ -0.30548 -0.00011 -0.00002 -0.00019 0.00000 55 4XX 0.00000 0.02192 -0.02722 -0.00889 -0.09547 56 4YY -0.00001 0.00300 0.07510 0.00877 -0.03333 57 4ZZ 0.00000 -0.01995 0.00176 0.00007 0.03158 58 4XY 0.00000 -0.00737 0.03950 -0.01519 0.02404 59 4XZ -0.01487 0.00000 0.00000 0.00000 -0.00001 60 4YZ 0.00450 0.00001 0.00001 0.00000 -0.00001 61 5 C 1S 0.00003 -0.10941 -0.00197 0.00031 -0.01210 62 2S -0.00007 0.10827 0.32678 -0.00049 -0.42058 63 2PX 0.00002 -0.04130 -0.05382 -0.29761 0.00117 64 2PY -0.00006 0.17331 0.22964 -0.06978 -0.00432 65 2PZ 0.42479 -0.00006 0.00002 0.00004 0.00008 66 3S -0.00124 3.76043 -0.25188 -0.01207 0.51346 67 3PX 0.00022 -0.65950 0.04442 -3.07446 0.02917 68 3PY -0.00092 2.79920 -0.19445 -0.72431 -0.12297 69 3PZ -0.30547 0.00026 -0.00002 0.00011 -0.00010 70 4XX -0.00002 -0.00231 0.07919 -0.00703 -0.03078 71 4YY 0.00000 -0.02264 -0.03130 0.00705 -0.09791 72 4ZZ 0.00000 0.01995 0.00176 -0.00005 0.03155 73 4XY 0.00000 0.00584 0.03136 0.01640 0.01909 74 4XZ -0.00351 0.00001 -0.00001 0.00000 0.00001 75 4YZ 0.01514 -0.00002 0.00000 0.00000 0.00000 76 6 C 1S -0.00003 0.10942 -0.00188 -0.00031 -0.01214 77 2S 0.00003 -0.10855 0.32672 0.00009 -0.42055 78 2PX 0.00003 -0.13089 0.17225 -0.20862 -0.00307 79 2PY 0.00003 -0.12119 0.16096 0.22341 -0.00311 80 2PZ 0.42485 -0.00006 0.00003 0.00004 -0.00014 81 3S 0.00127 -3.75999 -0.25551 0.01203 0.51328 82 3PX 0.00071 -2.10507 -0.14868 -2.15182 -0.09189 83 3PY 0.00066 -1.95915 -0.13709 2.31195 -0.08678 84 3PZ -0.30555 0.00032 -0.00002 0.00009 0.00016 85 4XX 0.00000 0.01326 0.01990 0.01576 -0.06689 86 4YY 0.00000 0.01167 0.02800 -0.01587 -0.06189 87 4ZZ 0.00000 -0.01996 0.00175 0.00006 0.03158 88 4XY 0.00000 0.01314 -0.07092 -0.00123 -0.04309 89 4XZ 0.01133 -0.00002 -0.00001 0.00000 0.00001 90 4YZ 0.01063 -0.00001 0.00000 0.00000 0.00000 91 7 H 1S 0.00006 -0.15871 -0.19781 0.00050 -0.31059 92 2S -0.00037 1.18898 0.19080 -0.00356 -0.00210 93 3PX 0.00000 0.01339 -0.00153 0.00601 0.01434 94 3PY 0.00000 -0.00400 0.00046 0.01992 -0.00436 95 3PZ 0.00272 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00004 0.15888 -0.19759 -0.00051 -0.31041 97 2S 0.00034 -1.18905 0.18979 0.00355 -0.00220 98 3PX 0.00000 -0.00311 -0.00036 0.02027 0.00338 99 3PY 0.00000 0.01362 0.00157 0.00467 -0.01459 100 3PZ 0.00271 -0.00001 0.00000 0.00000 0.00000 101 9 H 1S 0.00007 -0.15871 -0.19775 0.00055 -0.31056 102 2S -0.00036 1.18895 0.19082 -0.00374 -0.00214 103 3PX 0.00000 -0.01016 0.00117 0.01425 -0.01094 104 3PY 0.00000 -0.00960 0.00109 -0.01516 -0.01025 105 3PZ 0.00272 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00003 0.15889 -0.19766 -0.00053 -0.31058 107 2S 0.00036 -1.18916 0.18971 0.00361 -0.00212 108 3PX 0.00000 0.01335 0.00154 -0.00610 -0.01434 109 3PY 0.00000 -0.00412 -0.00048 -0.01989 0.00438 110 3PZ 0.00272 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00005 -0.15869 -0.19773 0.00050 -0.31041 112 2S -0.00038 1.18887 0.19087 -0.00360 -0.00220 113 3PX 0.00000 -0.00323 0.00037 -0.02025 -0.00340 114 3PY 0.00000 0.01360 -0.00156 -0.00475 0.01459 115 3PZ 0.00271 0.00001 0.00000 0.00000 0.00000 116 12 H 1S -0.00003 0.15891 -0.19760 -0.00048 -0.31056 117 2S 0.00037 -1.18913 0.18974 0.00342 -0.00214 118 3PX 0.00000 -0.01024 -0.00119 -0.01418 0.01095 119 3PY 0.00000 -0.00951 -0.00109 0.01522 0.01023 120 3PZ 0.00272 0.00001 0.00000 0.00000 0.00000 41 42 43 44 45 V V V V V Eigenvalues -- 0.60124 0.60125 0.60154 0.60155 0.62467 1 1 C 1S -0.05657 0.04191 0.00014 -0.00028 0.03543 2 2S 0.07293 -0.05294 -0.00030 0.00034 0.31194 3 2PX 0.07492 -0.24520 0.00025 0.00106 -0.06224 4 2PY -0.34820 -0.36787 0.00236 0.00072 -0.29149 5 2PZ 0.00237 -0.00142 0.31076 -0.51999 0.00006 6 3S -0.11848 0.08785 0.00112 -0.00017 -0.18525 7 3PX 0.09397 0.14520 -0.00034 0.00001 0.08110 8 3PY 0.33860 0.45663 -0.00268 -0.00114 0.39652 9 3PZ -0.00238 0.00138 -0.30938 0.51751 -0.00005 10 4XX -0.03429 0.03955 0.00004 -0.00023 0.09293 11 4YY -0.08336 0.04786 0.00026 -0.00034 0.06868 12 4ZZ 0.04771 -0.03538 -0.00012 0.00024 -0.04307 13 4XY -0.00233 0.02586 -0.00004 -0.00010 0.01512 14 4XZ 0.00015 -0.00015 0.01548 -0.04443 0.00000 15 4YZ -0.00015 -0.00008 -0.03406 -0.00403 -0.00002 16 2 C 1S -0.00783 -0.06998 0.00020 0.00027 -0.00769 17 2S 0.01097 0.08928 -0.00029 -0.00044 -0.06914 18 2PX 0.51382 -0.01020 -0.00226 0.00092 -0.44806 19 2PY 0.09476 -0.22172 0.00008 0.00107 -0.09814 20 2PZ -0.00044 -0.00261 -0.29510 -0.52902 -0.00004 21 3S -0.01636 -0.14627 -0.00033 0.00016 0.04120 22 3PX -0.57516 0.06466 0.00225 -0.00133 0.60762 23 3PY -0.13277 0.02592 0.00106 -0.00002 0.13268 24 3PZ 0.00043 0.00263 0.29379 0.52648 0.00003 25 4XX -0.01961 -0.09567 0.00028 0.00033 -0.00508 26 4YY 0.00355 -0.05009 0.00009 0.00019 -0.03032 27 4ZZ 0.00657 0.05906 -0.00016 -0.00022 0.00940 28 4XY 0.01927 -0.01594 -0.00005 0.00009 -0.02783 29 4XZ -0.00017 -0.00004 -0.03316 0.00598 -0.00001 30 4YZ 0.00000 0.00021 0.01638 0.04457 0.00001 31 3 C 1S 0.06459 0.02803 -0.00038 -0.00002 -0.04345 32 2S -0.08228 -0.03694 0.00063 -0.00001 -0.38067 33 2PX -0.00018 0.39151 -0.00069 -0.00152 -0.08871 34 2PY 0.28866 -0.29272 -0.00089 0.00155 0.13903 35 2PZ -0.00285 -0.00114 -0.60569 -0.00914 -0.00019 36 3S 0.13507 0.05905 -0.00008 0.00040 0.22562 37 3PX 0.15639 -0.37473 -0.00058 0.00145 0.11655 38 3PY -0.18121 0.39433 -0.00023 -0.00196 -0.19148 39 3PZ 0.00287 0.00113 0.60283 0.00920 0.00021 40 4XX 0.05755 0.04682 -0.00034 -0.00010 -0.10867 41 4YY 0.07701 0.01129 -0.00037 0.00006 -0.08910 42 4ZZ -0.05451 -0.02360 0.00031 0.00002 0.05275 43 4XY -0.02760 -0.01376 0.00014 0.00000 -0.00309 44 4XZ 0.00014 0.00016 0.03483 0.02289 -0.00001 45 4YZ 0.00020 -0.00002 0.03325 -0.02338 0.00001 46 4 C 1S -0.05669 0.04176 0.00023 -0.00024 -0.03565 47 2S 0.07187 -0.05440 -0.00023 0.00031 -0.31167 48 2PX -0.07440 0.24486 0.00001 -0.00105 -0.06337 49 2PY 0.34986 0.36660 -0.00223 -0.00094 -0.29315 50 2PZ -0.00230 0.00148 -0.31061 0.52008 -0.00013 51 3S -0.11845 0.08758 -0.00031 -0.00087 0.18490 52 3PX -0.09501 -0.14433 0.00121 0.00068 0.08181 53 3PY -0.34182 -0.45425 0.00214 0.00126 0.39846 54 3PZ 0.00227 -0.00150 0.30908 -0.51769 0.00013 55 4XX -0.03450 0.03916 0.00013 -0.00019 -0.09314 56 4YY -0.08366 0.04755 0.00034 -0.00031 -0.06897 57 4ZZ 0.04785 -0.03519 -0.00019 0.00020 0.04326 58 4XY -0.00225 0.02580 -0.00003 -0.00010 -0.01526 59 4XZ 0.00015 -0.00014 0.01546 -0.04444 0.00001 60 4YZ -0.00016 -0.00007 -0.03404 -0.00404 -0.00002 61 5 C 1S -0.00801 -0.06996 0.00013 0.00025 0.00802 62 2S 0.00918 0.08949 -0.00018 -0.00024 0.06872 63 2PX -0.51404 0.00807 0.00250 -0.00093 -0.44826 64 2PY -0.09487 0.22124 0.00019 -0.00093 -0.09914 65 2PZ 0.00049 0.00256 0.29494 0.52910 0.00002 66 3S -0.01662 -0.14612 0.00105 0.00091 -0.04064 67 3PX 0.57563 -0.06056 -0.00287 0.00117 0.60799 68 3PY 0.13277 -0.02486 -0.00020 0.00049 0.13298 69 3PZ -0.00049 -0.00251 -0.29348 -0.52665 -0.00001 70 4XX -0.02004 -0.09566 0.00025 0.00034 0.00559 71 4YY 0.00312 -0.05000 0.00005 0.00021 0.03058 72 4ZZ 0.00679 0.05903 -0.00011 -0.00022 -0.00968 73 4XY 0.01929 -0.01584 -0.00006 0.00010 0.02793 74 4XZ -0.00017 -0.00003 -0.03314 0.00599 -0.00001 75 4YZ 0.00000 0.00020 0.01636 0.04459 0.00001 76 6 C 1S 0.06451 0.02821 -0.00033 0.00003 0.04333 77 2S -0.08299 -0.03528 0.00024 -0.00001 0.38082 78 2PX -0.00118 -0.39207 0.00068 0.00153 -0.08687 79 2PY -0.28722 0.29338 0.00067 -0.00172 0.13754 80 2PZ 0.00276 0.00114 0.60569 0.00896 0.00027 81 3S 0.13512 0.05906 -0.00129 -0.00037 -0.22583 82 3PX -0.15371 0.37584 -0.00034 -0.00202 0.11472 83 3PY 0.17845 -0.39562 -0.00033 0.00174 -0.18966 84 3PZ -0.00271 -0.00114 -0.60284 -0.00885 -0.00032 85 4XX 0.05746 0.04726 -0.00037 -0.00006 0.10845 86 4YY 0.07674 0.01165 -0.00039 0.00010 0.08905 87 4ZZ -0.05441 -0.02382 0.00029 -0.00002 -0.05265 88 4XY -0.02761 -0.01375 0.00016 0.00001 0.00316 89 4XZ 0.00011 0.00015 0.03482 0.02287 0.00000 90 4YZ 0.00019 -0.00003 0.03327 -0.02340 0.00001 91 7 H 1S -0.19418 0.14417 0.00048 -0.00097 0.23662 92 2S 0.07687 -0.05682 -0.00001 0.00054 -0.02306 93 3PX 0.01226 -0.00434 -0.00004 0.00004 -0.02194 94 3PY 0.00450 0.01244 -0.00005 -0.00004 0.00224 95 3PZ -0.00003 0.00002 -0.00402 0.00672 0.00000 96 8 H 1S -0.02650 -0.24069 0.00064 0.00087 -0.05181 97 2S 0.01073 0.09504 -0.00051 -0.00051 0.00502 98 3PX -0.01249 0.00437 0.00005 -0.00004 -0.00524 99 3PY -0.00435 -0.01226 0.00005 0.00004 -0.00611 100 3PZ 0.00001 0.00004 0.00381 0.00683 0.00000 101 9 H 1S 0.22214 0.09584 -0.00123 -0.00007 -0.28958 102 2S -0.08775 -0.03811 0.00080 0.00015 0.02825 103 3PX 0.01233 -0.00455 -0.00005 0.00004 -0.02086 104 3PY 0.00431 0.01237 -0.00004 -0.00004 -0.01644 105 3PZ 0.00004 0.00001 0.00782 0.00012 0.00000 106 10 H 1S -0.19500 0.14305 0.00078 -0.00084 -0.23738 107 2S 0.07693 -0.05682 -0.00054 0.00021 0.02325 108 3PX -0.01232 0.00424 0.00006 -0.00003 -0.02196 109 3PY -0.00447 -0.01242 0.00004 0.00004 0.00230 110 3PZ 0.00003 -0.00002 0.00401 -0.00672 0.00000 111 11 H 1S -0.02785 -0.24053 0.00046 0.00089 0.05299 112 2S 0.01073 0.09506 0.00003 -0.00023 -0.00531 113 3PX 0.01246 -0.00438 -0.00005 0.00004 -0.00522 114 3PY 0.00446 0.01224 -0.00004 -0.00004 -0.00617 115 3PZ -0.00001 -0.00003 -0.00381 -0.00684 0.00000 116 12 H 1S 0.22159 0.09712 -0.00123 0.00007 0.28917 117 2S -0.08770 -0.03821 0.00023 -0.00016 -0.02817 118 3PX -0.01230 0.00446 0.00005 -0.00004 -0.02088 119 3PY -0.00426 -0.01244 0.00005 0.00004 -0.01639 120 3PZ -0.00003 -0.00001 -0.00782 -0.00011 0.00000 46 47 48 49 50 V V V V V Eigenvalues -- 0.62468 0.66712 0.66712 0.74251 0.81989 1 1 C 1S -0.02971 0.00000 0.00001 0.00000 -0.00074 2 2S -0.25944 0.00002 0.00007 -0.00002 0.00241 3 2PX -0.12372 -0.00007 0.00002 -0.00001 -0.01842 4 2PY -0.33724 -0.00008 0.00003 0.00009 -0.01289 5 2PZ 0.00008 -0.55741 0.29386 -0.44766 -0.00001 6 3S 0.15363 0.00004 0.00004 0.00027 0.01651 7 3PX 0.17103 0.00014 0.00007 0.00019 0.01234 8 3PY 0.45610 -0.00012 0.00006 -0.00027 -0.16556 9 3PZ -0.00007 0.91424 -0.48189 1.15244 0.00007 10 4XX -0.05755 0.00001 0.00002 0.00000 -0.03360 11 4YY -0.07750 0.00000 0.00002 0.00001 0.03300 12 4ZZ 0.03605 0.00000 -0.00002 0.00000 0.00059 13 4XY 0.02182 0.00001 0.00000 0.00000 -0.05406 14 4XZ 0.00002 -0.00861 0.01343 0.00092 -0.00002 15 4YZ 0.00000 0.01579 0.02096 -0.00029 0.00001 16 2 C 1S -0.04560 0.00000 0.00000 0.00001 -0.02710 17 2S -0.39978 0.00003 0.00006 -0.00001 0.08741 18 2PX 0.07102 -0.00003 -0.00005 0.00005 -0.10589 19 2PY 0.04918 -0.00003 -0.00002 -0.00004 0.49580 20 2PZ 0.00012 0.53305 0.33604 0.44768 -0.00001 21 3S 0.23716 -0.00018 -0.00010 -0.00005 0.58619 22 3PX -0.09475 -0.00023 0.00022 -0.00017 0.57181 23 3PY -0.07151 0.00009 0.00008 0.00029 -2.10266 24 3PZ -0.00013 -0.87430 -0.55107 -1.15247 0.00006 25 4XX -0.10276 -0.00001 0.00001 0.00001 0.05603 26 4YY -0.10485 -0.00001 0.00001 0.00000 -0.07929 27 4ZZ 0.05537 0.00001 0.00000 0.00000 0.02233 28 4XY 0.00669 0.00000 0.00000 0.00001 -0.00002 29 4XZ -0.00001 0.01683 -0.02057 -0.00023 0.00000 30 4YZ 0.00000 -0.00868 -0.01272 0.00093 0.00002 31 3 C 1S -0.01582 0.00000 0.00000 0.00001 0.02785 32 2S -0.14043 0.00003 0.00006 -0.00003 -0.08981 33 2PX 0.30677 -0.00001 0.00006 0.00000 -0.37454 34 2PY -0.31080 0.00001 -0.00001 0.00006 -0.36216 35 2PZ -0.00002 0.02423 -0.62963 -0.44768 -0.00007 36 3S 0.08330 0.00003 -0.00013 0.00048 -0.60241 37 3PX -0.41680 -0.00022 -0.00004 -0.00013 1.68460 38 3PY 0.42066 0.00016 -0.00009 -0.00025 1.47508 39 3PZ 0.00003 -0.03979 1.03268 1.15247 0.00023 40 4XX -0.01046 0.00002 0.00000 0.00001 -0.01138 41 4YY -0.06196 0.00000 -0.00001 0.00001 0.03529 42 4ZZ 0.01928 -0.00001 0.00000 -0.00001 -0.02295 43 4XY -0.00348 0.00000 0.00000 -0.00001 0.07398 44 4XZ -0.00001 -0.01890 0.00986 -0.00071 0.00002 45 4YZ 0.00000 0.01937 0.01068 -0.00065 0.00002 46 4 C 1S 0.02945 0.00000 0.00001 0.00000 -0.00077 47 2S 0.25977 0.00005 0.00005 0.00000 0.00239 48 2PX -0.12394 0.00003 -0.00002 -0.00002 0.01876 49 2PY -0.33554 0.00008 -0.00008 0.00008 0.01279 50 2PZ -0.00004 -0.55752 0.29364 0.44766 -0.00001 51 3S -0.15405 0.00005 0.00000 -0.00023 0.01612 52 3PX 0.17062 -0.00006 -0.00005 0.00022 -0.01323 53 3PY 0.45431 0.00014 0.00004 -0.00027 0.16575 54 3PZ 0.00002 0.91437 -0.48164 -1.15245 0.00006 55 4XX 0.05739 0.00002 0.00001 -0.00001 -0.03374 56 4YY 0.07707 0.00001 0.00002 -0.00001 0.03304 57 4ZZ -0.03583 -0.00001 -0.00001 0.00001 0.00065 58 4XY -0.02183 0.00001 0.00000 0.00001 -0.05399 59 4XZ 0.00001 0.00860 -0.01343 0.00092 0.00002 60 4YZ 0.00001 -0.01582 -0.02094 -0.00027 -0.00001 61 5 C 1S 0.04554 0.00000 0.00001 -0.00001 -0.02711 62 2S 0.39985 0.00005 0.00008 -0.00001 0.08734 63 2PX 0.06861 0.00005 -0.00001 0.00005 0.10601 64 2PY 0.04877 0.00006 0.00002 -0.00002 -0.49591 65 2PZ -0.00018 0.53318 0.33583 -0.44769 0.00004 66 3S -0.23727 -0.00015 -0.00006 0.00009 0.58607 67 3PX -0.09231 0.00018 -0.00011 -0.00016 -0.57224 68 3PY -0.07097 -0.00014 -0.00006 0.00022 2.10291 69 3PZ 0.00022 -0.87444 -0.55084 1.15248 0.00000 70 4XX 0.10263 0.00000 0.00001 -0.00001 0.05605 71 4YY 0.10485 0.00001 0.00002 -0.00001 -0.07936 72 4ZZ -0.05533 0.00000 -0.00001 0.00001 0.02236 73 4XY -0.00661 -0.00001 -0.00001 0.00000 -0.00002 74 4XZ -0.00001 -0.01685 0.02055 -0.00021 0.00000 75 4YZ -0.00001 0.00867 0.01272 0.00094 -0.00002 76 6 C 1S 0.01613 0.00000 0.00000 -0.00001 0.02787 77 2S 0.14003 0.00003 0.00011 0.00001 -0.08986 78 2PX 0.30671 0.00004 -0.00002 0.00000 0.37477 79 2PY -0.31201 -0.00005 0.00006 0.00005 0.36226 80 2PZ 0.00004 0.02447 -0.62962 0.44768 0.00000 81 3S -0.08278 0.00002 -0.00013 -0.00042 -0.60216 82 3PX -0.41739 0.00015 -0.00004 -0.00011 -1.68522 83 3PY 0.42155 -0.00009 0.00001 -0.00023 -1.47529 84 3PZ -0.00006 -0.04008 1.03267 -1.15246 0.00009 85 4XX 0.01078 0.00001 0.00002 -0.00001 -0.01137 86 4YY 0.06236 0.00000 0.00001 -0.00002 0.03533 87 4ZZ -0.01955 -0.00001 -0.00001 0.00002 -0.02298 88 4XY 0.00332 0.00000 0.00001 0.00000 0.07405 89 4XZ -0.00001 0.01889 -0.00988 -0.00070 -0.00001 90 4YZ 0.00000 -0.01937 -0.01066 -0.00066 -0.00002 91 7 H 1S -0.19777 0.00001 0.00008 0.00000 -0.00812 92 2S 0.01932 0.00006 0.00001 0.00007 0.04174 93 3PX 0.01581 0.00000 -0.00001 0.00000 -0.00174 94 3PY -0.01007 -0.00001 0.00000 0.00000 -0.01224 95 3PZ 0.00000 0.00853 -0.00449 0.01739 0.00001 96 8 H 1S -0.30400 -0.00002 0.00003 0.00000 -0.29686 97 2S 0.02968 -0.00005 -0.00001 -0.00015 1.52586 98 3PX 0.00736 0.00000 0.00000 0.00000 0.02192 99 3PY -0.02681 0.00000 0.00000 0.00001 -0.06615 100 3PZ 0.00000 -0.00815 -0.00514 -0.01739 0.00001 101 9 H 1S -0.10601 0.00004 -0.00001 0.00002 0.30506 102 2S 0.01023 0.00002 0.00003 0.00003 -1.56815 103 3PX -0.00287 0.00000 0.00000 0.00000 0.05608 104 3PY -0.01115 0.00000 0.00000 0.00000 0.04446 105 3PZ 0.00000 -0.00037 0.00963 0.01739 0.00001 106 10 H 1S 0.19687 0.00005 0.00005 -0.00002 -0.00833 107 2S -0.01908 0.00003 0.00003 -0.00009 0.04285 108 3PX 0.01576 0.00000 0.00000 0.00000 0.00168 109 3PY -0.01009 0.00000 0.00000 0.00000 0.01225 110 3PZ 0.00000 0.00853 -0.00449 -0.01739 0.00001 111 11 H 1S 0.30380 0.00002 0.00006 -0.00002 -0.29692 112 2S -0.02961 -0.00008 -0.00003 0.00011 1.52627 113 3PX 0.00741 0.00001 0.00000 0.00000 -0.02193 114 3PY -0.02679 0.00000 -0.00001 0.00001 0.06617 115 3PZ 0.00000 -0.00815 -0.00514 0.01739 0.00001 116 12 H 1S 0.10713 0.00003 0.00004 -0.00005 0.30521 117 2S -0.01052 0.00002 -0.00001 -0.00003 -1.56886 118 3PX -0.00292 0.00000 0.00000 0.00000 -0.05610 119 3PY -0.01118 -0.00001 0.00000 0.00000 -0.04448 120 3PZ 0.00000 -0.00037 0.00963 -0.01739 0.00001 51 52 53 54 55 V V V V V Eigenvalues -- 0.81990 0.82632 0.84427 0.84428 0.92462 1 1 C 1S -0.03173 -0.00312 -0.00570 -0.02429 -0.00156 2 2S 0.10234 -0.01379 0.08616 0.36774 -0.37404 3 2PX -0.56794 -0.48814 -0.13033 -0.43993 0.35697 4 2PY 0.17292 0.14829 -0.05371 0.15560 -0.10843 5 2PZ 0.00006 0.00006 0.00002 0.00004 -0.00001 6 3S 0.68666 2.45990 -0.12536 -0.53348 0.90960 7 3PX 2.44139 3.01195 0.42198 1.07761 -0.55792 8 3PY -0.73776 -0.91453 0.45117 -0.46346 0.16938 9 3PZ -0.00013 -0.00018 -0.00007 -0.00008 0.00003 10 4XX -0.07195 0.01564 -0.01687 -0.13137 0.05390 11 4YY 0.04470 0.04778 0.00534 0.08235 -0.05420 12 4ZZ 0.02616 -0.02024 0.01157 0.04933 -0.03083 13 4XY 0.04699 0.01240 0.04157 0.07484 -0.04182 14 4XZ 0.00001 -0.00001 0.00000 0.00001 0.00000 15 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.01653 0.00313 0.01819 -0.01708 -0.00156 17 2S -0.05323 0.01367 -0.27525 0.25862 -0.37409 18 2PX 0.08478 0.11563 0.01795 -0.13948 0.08457 19 2PY -0.29776 -0.49699 -0.35395 0.30420 -0.36339 20 2PZ 0.00000 -0.00007 0.00000 -0.00001 0.00000 21 3S -0.35771 -2.45998 0.39979 -0.37525 0.90982 22 3PX -0.17232 -0.71307 0.18193 0.59027 -0.13221 23 3PY 1.32368 3.06622 0.93764 -0.70446 0.56782 24 3PZ 0.00000 0.00002 -0.00002 0.00005 0.00000 25 4XX -0.00447 -0.04908 -0.05811 0.06940 -0.05852 26 4YY 0.01868 -0.01435 0.09486 -0.10387 0.05821 27 4ZZ -0.01363 0.02024 -0.03694 0.03469 -0.03084 28 4XY -0.06972 -0.00985 -0.06494 0.02633 -0.03320 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00001 -0.00001 0.00000 -0.00001 31 3 C 1S 0.01523 -0.00314 0.02389 0.00721 -0.00156 32 2S -0.04902 -0.01372 -0.36152 -0.10925 -0.37396 33 2PX -0.21838 0.37266 -0.31656 -0.16118 -0.27242 34 2PY -0.18313 0.34882 -0.33242 -0.03059 -0.25495 35 2PZ -0.00003 0.00002 -0.00005 -0.00002 -0.00001 36 3S -0.32812 2.46023 0.52472 0.15835 0.90928 37 3PX 0.79924 -2.29869 0.72445 0.62555 0.42583 38 3PY 0.93420 -2.15201 0.90298 -0.16123 0.39842 39 3PZ 0.00009 -0.00030 0.00012 0.00006 0.00004 40 4XX 0.05914 0.03041 0.03927 -0.01358 0.00418 41 4YY -0.04600 0.03299 0.00897 0.02810 -0.00449 42 4ZZ -0.01258 -0.02023 -0.04851 -0.01464 -0.03083 43 4XY 0.03546 -0.02232 0.14090 0.04453 0.07496 44 4XZ 0.00001 0.00001 0.00001 0.00000 0.00001 45 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 46 4 C 1S -0.03173 0.00314 0.00569 0.02430 -0.00156 47 2S 0.10234 0.01372 -0.08631 -0.36770 -0.37397 48 2PX 0.56761 -0.48846 -0.13080 -0.43987 -0.35698 49 2PY -0.17292 0.14844 -0.05359 0.15542 0.10842 50 2PZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 51 3S 0.68533 -2.46025 0.12480 0.53356 0.90932 52 3PX -2.43959 3.01305 0.42355 1.07747 0.55792 53 3PY 0.73756 -0.91603 0.45082 -0.46296 -0.16923 54 3PZ -0.00002 0.00011 0.00003 -0.00003 0.00000 55 4XX -0.07197 -0.01561 0.01688 0.13136 0.05394 56 4YY 0.04468 -0.04780 -0.00541 -0.08231 -0.05423 57 4ZZ 0.02617 0.02023 -0.01156 -0.04933 -0.03084 58 4XY 0.04695 -0.01244 -0.04162 -0.07486 -0.04178 59 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 61 5 C 1S 0.01650 -0.00314 -0.01819 0.01709 -0.00156 62 2S -0.05328 -0.01365 0.27537 -0.25849 -0.37407 63 2PX -0.08470 0.11574 0.01794 -0.13929 -0.08462 64 2PY 0.29719 -0.49713 -0.35438 0.30385 0.36340 65 2PZ -0.00003 0.00009 0.00003 -0.00001 -0.00001 66 3S -0.35668 2.46021 -0.39930 0.37565 0.90965 67 3PX 0.17197 -0.71430 0.18188 0.58970 0.13239 68 3PY -1.32124 3.06670 0.93916 -0.70332 -0.56788 69 3PZ 0.00005 -0.00006 -0.00005 0.00002 0.00002 70 4XX -0.00442 0.04908 0.05817 -0.06933 -0.05854 71 4YY 0.01858 0.01434 -0.09487 0.10384 0.05824 72 4ZZ -0.01360 -0.02023 0.03694 -0.03470 -0.03084 73 4XY -0.06966 0.00990 0.06498 -0.02633 -0.03315 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.01520 0.00313 -0.02389 -0.00722 -0.00157 77 2S -0.04903 0.01374 0.36155 0.10912 -0.37400 78 2PX 0.21839 0.37258 -0.31651 -0.16082 0.27238 79 2PY 0.18307 0.34868 -0.33258 -0.03032 0.25497 80 2PZ 0.00001 0.00003 0.00000 0.00001 0.00000 81 3S -0.32980 -2.46004 -0.52466 -0.15889 0.90952 82 3PX -0.80002 -2.29901 0.72422 0.62438 -0.42552 83 3PY -0.93473 -2.15067 0.90339 -0.16214 -0.39862 84 3PZ 0.00002 0.00020 0.00000 -0.00002 -0.00001 85 4XX 0.05907 -0.03043 -0.03929 0.01354 0.00414 86 4YY -0.04604 -0.03298 -0.00892 -0.02813 -0.00445 87 4ZZ -0.01252 0.02024 0.04850 0.01465 -0.03083 88 4XY 0.03537 0.02230 -0.14091 -0.04446 0.07496 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 91 7 H 1S -0.34762 -0.09396 -0.08535 -0.36433 0.24759 92 2S 1.78714 1.46473 0.32376 1.38278 -0.87610 93 3PX 0.07785 0.04807 0.02471 0.07116 -0.05076 94 3PY -0.02335 -0.01460 0.01991 -0.02806 0.01543 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.18102 0.09403 0.27270 -0.25626 0.24763 97 2S -0.93080 -1.46496 -1.03478 0.97253 -0.87617 98 3PX 0.00057 -0.01139 0.00502 0.03130 -0.01203 99 3PY 0.04360 0.04895 0.05976 -0.04778 0.05168 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.16672 -0.09414 0.35820 0.10827 0.24760 102 2S -0.85670 1.46555 -1.35945 -0.41093 -0.87613 103 3PX 0.02113 -0.03671 0.04942 0.03418 0.03875 104 3PY 0.03446 -0.03436 0.05690 -0.00336 0.03625 105 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 106 10 H 1S -0.34755 0.09415 0.08556 0.36429 0.24761 107 2S 1.78627 -1.46579 -0.32487 -1.38257 -0.87608 108 3PX -0.07782 0.04812 0.02476 0.07116 0.05077 109 3PY 0.02334 -0.01462 0.01990 -0.02804 -0.01542 110 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 111 11 H 1S 0.18080 -0.09412 -0.27289 0.25609 0.24764 112 2S -0.92909 1.46547 1.03582 -0.97167 -0.87623 113 3PX -0.00058 -0.01140 0.00503 0.03127 0.01202 114 3PY -0.04353 0.04897 0.05981 -0.04774 -0.05168 115 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 116 12 H 1S 0.16659 0.09405 -0.35822 -0.10808 0.24758 117 2S -0.85653 -1.46507 1.35954 0.40992 -0.87609 118 3PX -0.02111 -0.03670 0.04941 0.03413 -0.03873 119 3PY -0.03444 -0.03434 0.05692 -0.00339 -0.03626 120 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 56 57 58 59 60 V V V V V Eigenvalues -- 0.93700 0.93701 0.95846 1.07892 1.07893 1 1 C 1S -0.00329 -0.01613 0.00002 0.01687 -0.03580 2 2S -0.17078 -0.83422 0.00000 0.48201 -1.02236 3 2PX 0.14155 -0.00935 0.15140 0.02465 0.04908 4 2PY 0.45222 -0.09866 0.49865 0.13184 0.05086 5 2PZ 0.00001 -0.00001 -0.00006 0.00000 -0.00002 6 3S 0.71974 3.51279 0.00049 -1.80461 3.83403 7 3PX -0.83424 0.11876 -1.26075 -0.26719 -0.16741 8 3PY -2.70911 0.57139 -4.14963 -0.93234 -0.42883 9 3PZ 0.00000 0.00003 0.00043 -0.00003 0.00005 10 4XX -0.06086 -0.11040 -0.03651 0.02328 -0.12497 11 4YY 0.03700 -0.00629 0.03655 0.03309 0.00553 12 4ZZ 0.00271 0.01328 -0.00001 -0.00286 0.00595 13 4XY -0.05386 0.05901 -0.06298 -0.06891 0.01619 14 4XZ 0.00001 0.00000 0.00000 -0.00001 0.00001 15 4YZ 0.00000 0.00001 0.00000 0.00001 -0.00002 16 2 C 1S -0.01562 -0.00518 -0.00003 -0.03944 0.00329 17 2S -0.80800 -0.26872 -0.00004 -1.12634 0.09410 18 2PX 0.15314 -0.44561 0.50760 -0.00404 -0.14374 19 2PY 0.01602 -0.11011 0.11805 -0.03717 -0.03083 20 2PZ -0.00005 -0.00001 0.00003 -0.00002 0.00000 21 3S 3.40220 1.13240 -0.00058 4.22286 -0.35001 22 3PX -0.90206 2.67026 -4.22418 0.07997 1.04218 23 3PY -0.15772 0.63860 -0.98298 0.05842 0.24055 24 3PZ 0.00024 0.00007 -0.00021 0.00016 -0.00001 25 4XX -0.00361 0.03020 -0.02902 -0.00241 0.02595 26 4YY -0.10942 -0.06776 0.02896 -0.12921 -0.01491 27 4ZZ 0.01287 0.00427 0.00002 0.00658 -0.00060 28 4XY 0.05741 -0.05441 0.06800 0.02985 -0.06258 29 4XZ -0.00001 0.00000 0.00000 0.00001 0.00001 30 4YZ 0.00000 -0.00001 0.00000 0.00001 0.00001 31 3 C 1S -0.01233 0.01090 0.00003 0.02256 0.03251 32 2S -0.63709 0.56505 0.00019 0.64436 0.92863 33 2PX -0.23039 -0.23752 0.35618 -0.06785 0.07843 34 2PY 0.22400 0.27326 -0.38044 0.10253 -0.04158 35 2PZ 0.00004 -0.00002 0.00003 0.00000 0.00000 36 3S 2.68220 -2.37978 0.00022 -2.41796 -3.48003 37 3PX 1.34158 1.45303 -2.96355 0.58630 -0.43961 38 3PY -1.37465 -1.60454 3.16668 -0.66044 0.42442 39 3PZ -0.00017 0.00015 -0.00020 0.00004 0.00005 40 4XX -0.09277 -0.00756 0.06554 -0.00718 0.09091 41 4YY 0.00363 0.08656 -0.06546 0.08244 0.01763 42 4ZZ 0.01015 -0.00897 -0.00002 -0.00372 -0.00546 43 4XY -0.05962 0.05983 -0.00504 0.04874 0.06227 44 4XZ -0.00001 0.00000 0.00000 0.00000 0.00002 45 4YZ 0.00000 0.00000 0.00000 0.00003 0.00001 46 4 C 1S 0.00333 0.01612 -0.00003 0.01687 -0.03580 47 2S 0.17126 0.83415 -0.00006 0.48166 -1.02252 48 2PX 0.14172 -0.00937 -0.15158 -0.02400 -0.04871 49 2PY 0.45211 -0.09869 -0.49865 -0.13213 -0.05077 50 2PZ -0.00001 0.00001 -0.00006 -0.00001 0.00000 51 3S -0.72038 -3.51274 -0.00067 -1.80832 3.83236 52 3PX -0.83448 0.11863 1.26086 0.26533 0.16537 53 3PY -2.70872 0.57089 4.14993 0.93453 0.42607 54 3PZ 0.00001 -0.00001 0.00041 0.00000 0.00002 55 4XX 0.06089 0.11036 -0.03655 0.02337 -0.12494 56 4YY -0.03689 0.00630 0.03648 0.03287 0.00544 57 4ZZ -0.00275 -0.01327 0.00003 -0.00276 0.00600 58 4XY 0.05387 -0.05905 -0.06300 -0.06902 0.01612 59 4XZ 0.00001 0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00000 0.00001 0.00000 -0.00001 0.00001 61 5 C 1S 0.01561 0.00522 0.00002 -0.03944 0.00328 62 2S 0.80786 0.26921 0.00001 -1.12636 0.09372 63 2PX 0.15316 -0.44550 -0.50761 0.00385 0.14394 64 2PY 0.01608 -0.11032 -0.11824 0.03707 0.03008 65 2PZ 0.00005 0.00001 0.00003 -0.00004 0.00000 66 3S -3.40202 -1.13311 0.00061 4.22252 -0.35404 67 3PX -0.90151 2.66996 4.22447 -0.07646 -1.04308 68 3PY -0.15765 0.63891 0.98310 -0.05741 -0.23808 69 3PZ -0.00025 -0.00008 -0.00022 0.00018 -0.00002 70 4XX 0.00359 -0.03009 -0.02894 -0.00242 0.02571 71 4YY 0.10939 0.06777 0.02898 -0.12921 -0.01480 72 4ZZ -0.01285 -0.00430 -0.00002 0.00659 -0.00050 73 4XY -0.05746 0.05441 0.06802 0.02982 -0.06268 74 4XZ -0.00001 0.00000 0.00000 -0.00001 -0.00001 75 4YZ 0.00000 -0.00001 0.00000 0.00001 -0.00001 76 6 C 1S 0.01230 -0.01094 -0.00002 0.02257 0.03251 77 2S 0.63678 -0.56536 0.00000 0.64468 0.92844 78 2PX -0.23036 -0.23738 -0.35605 0.06825 -0.07887 79 2PY 0.22417 0.27328 0.38056 -0.10200 0.04141 80 2PZ -0.00004 0.00003 0.00003 -0.00002 -0.00002 81 3S -2.68177 2.38018 -0.00029 -2.41457 -3.48233 82 3PX 1.34153 1.45280 2.96352 -0.58649 0.44272 83 3PY -1.37497 -1.60455 -3.16667 0.65741 -0.42552 84 3PZ 0.00019 -0.00016 -0.00020 0.00008 0.00011 85 4XX 0.09276 0.00748 0.06548 -0.00715 0.09086 86 4YY -0.00372 -0.08658 -0.06552 0.08252 0.01760 87 4ZZ -0.01012 0.00901 0.00002 -0.00381 -0.00540 88 4XY 0.05965 -0.05980 -0.00501 0.04856 0.06240 89 4XZ -0.00001 0.00000 0.00000 0.00002 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00001 91 7 H 1S -0.02278 -0.11119 0.00001 0.12951 -0.27579 92 2S -0.06546 -0.32053 0.00010 0.23717 -0.50471 93 3PX -0.00640 -0.02313 0.00054 0.00284 -0.02412 94 3PY -0.00381 0.00821 0.00174 -0.02586 -0.00451 95 3PZ -0.00001 0.00000 0.00001 0.00000 0.00000 96 8 H 1S -0.10770 -0.03589 -0.00006 -0.30370 0.02487 97 2S -0.31043 -0.10296 -0.00009 -0.55574 0.04572 98 3PX -0.00711 0.00341 0.00178 -0.00324 0.02613 99 3PY 0.02273 0.00888 0.00042 0.02385 0.00405 100 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 101 9 H 1S -0.08486 0.07529 0.00005 0.17409 0.25003 102 2S -0.24501 0.21693 0.00022 0.31853 0.45775 103 3PX 0.01623 -0.00925 0.00123 0.00485 -0.02470 104 3PY 0.01008 -0.01441 -0.00134 -0.02528 -0.00251 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.02279 0.11116 -0.00006 0.13033 -0.27540 107 2S 0.06611 0.32048 -0.00010 0.23832 -0.50418 108 3PX -0.00644 -0.02313 -0.00052 -0.00286 0.02407 109 3PY -0.00380 0.00820 -0.00175 0.02591 0.00443 110 3PZ 0.00001 0.00000 0.00001 0.00000 0.00000 111 11 H 1S 0.10770 0.03588 0.00000 -0.30363 0.02575 112 2S 0.31026 0.10366 0.00013 -0.55565 0.04697 113 3PX -0.00711 0.00339 -0.00178 0.00334 -0.02614 114 3PY 0.02272 0.00893 -0.00040 -0.02382 -0.00401 115 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.08485 -0.07533 -0.00003 0.17335 0.25055 117 2S 0.24457 -0.21732 -0.00003 0.31747 0.45846 118 3PX 0.01621 -0.00927 -0.00125 -0.00483 0.02477 119 3PY 0.01006 -0.01443 0.00133 0.02521 0.00246 120 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 V V V V V Eigenvalues -- 1.12962 1.12968 1.20179 1.26174 1.30038 1 1 C 1S 0.00181 0.00168 0.01093 0.00000 0.00001 2 2S 0.26224 0.23609 0.57822 0.00013 0.00035 3 2PX 0.32879 0.28812 0.05594 0.00019 0.00010 4 2PY -0.08944 -0.09941 -0.01711 -0.00006 0.00027 5 2PZ -0.00003 -0.00002 0.00003 -0.00003 -0.03970 6 3S 1.06281 0.94435 -0.74311 0.00084 -0.00128 7 3PX -0.82051 -1.28557 1.24530 -0.00065 -0.00011 8 3PY 1.23585 -0.71093 -0.37849 0.00026 0.00006 9 3PZ 0.00003 0.00011 -0.00011 0.00002 0.00112 10 4XX -0.03253 0.00544 0.08875 -0.00002 0.00010 11 4YY 0.10357 0.05831 0.01787 0.00002 -0.00006 12 4ZZ -0.03695 -0.03309 -0.02337 0.00001 -0.00002 13 4XY 0.01006 0.06817 -0.02740 0.00002 0.00008 14 4XZ 0.00007 0.00003 -0.00010 -0.09863 0.30492 15 4YZ 0.00008 0.00007 0.00005 -0.32413 -0.09279 16 2 C 1S -0.00046 0.00243 -0.01093 0.00000 0.00002 17 2S -0.07106 0.34554 -0.57832 0.00006 0.00032 18 2PX -0.00679 0.10452 -0.01335 0.00001 -0.00011 19 2PY 0.09433 -0.43490 0.05705 -0.00010 -0.00018 20 2PZ 0.00000 0.00000 -0.00005 -0.00004 -0.03969 21 3S -0.29496 1.39078 0.74251 0.00044 -0.00153 22 3PX 1.42037 -0.06017 -0.29546 0.00067 -0.00065 23 3PY 0.00839 1.52953 1.26722 0.00052 0.00300 24 3PZ 0.00002 0.00005 0.00010 0.00003 0.00111 25 4XX -0.04473 0.11480 -0.01507 -0.00001 0.00001 26 4YY 0.02537 -0.02138 -0.09158 0.00001 -0.00005 27 4ZZ 0.01013 -0.04855 0.02338 0.00000 0.00004 28 4XY 0.03803 0.05091 0.02173 0.00006 0.00009 29 4XZ -0.00014 -0.00009 -0.00001 0.32995 0.07236 30 4YZ -0.00001 -0.00003 0.00004 0.07693 -0.31040 31 3 C 1S -0.00236 0.00073 0.01093 0.00000 -0.00002 32 2S -0.33555 0.10921 0.57825 -0.00006 -0.00034 33 2PX 0.32027 -0.09435 -0.04277 0.00006 0.00005 34 2PY 0.29306 -0.10795 -0.03990 0.00008 0.00024 35 2PZ 0.00004 -0.00001 -0.00002 -0.00005 -0.03969 36 3S -1.34924 0.44817 -0.74327 -0.00040 0.00150 37 3PX -0.76392 1.26827 -0.95095 0.00030 -0.00240 38 3PY -1.31847 -0.65448 -0.88865 -0.00081 -0.00224 39 3PZ -0.00003 0.00004 -0.00012 0.00003 0.00111 40 4XX -0.02576 0.05673 0.05613 0.00005 0.00009 41 4YY -0.06494 -0.02705 0.05049 -0.00005 -0.00003 42 4ZZ 0.04710 -0.01548 -0.02337 -0.00001 -0.00006 43 4XY 0.08895 -0.03302 0.04915 0.00001 0.00010 44 4XZ 0.00011 0.00008 0.00003 -0.23140 -0.23279 45 4YZ -0.00003 -0.00009 0.00004 0.24747 -0.21770 46 4 C 1S -0.00187 -0.00162 -0.01093 0.00000 -0.00001 47 2S -0.26370 -0.23446 -0.57824 -0.00012 -0.00029 48 2PX 0.32888 0.28813 0.05600 0.00019 -0.00007 49 2PY -0.08926 -0.09924 -0.01694 -0.00006 -0.00028 50 2PZ 0.00001 0.00000 0.00000 -0.00005 -0.03970 51 3S -1.05716 -0.95071 0.74324 -0.00085 0.00107 52 3PX -0.82150 -1.28556 1.24559 -0.00068 0.00010 53 3PY 1.23418 -0.71275 -0.37740 0.00011 0.00006 54 3PZ 0.00005 -0.00004 0.00008 0.00004 0.00112 55 4XX 0.03242 -0.00519 -0.08875 0.00002 0.00004 56 4YY -0.10366 -0.05834 -0.01787 -0.00002 -0.00007 57 4ZZ 0.03697 0.03306 0.02337 -0.00001 0.00000 58 4XY -0.00988 -0.06813 0.02741 -0.00002 0.00011 59 4XZ 0.00005 0.00001 0.00010 -0.09836 -0.30500 60 4YZ 0.00006 0.00010 -0.00002 -0.32421 0.09254 61 5 C 1S 0.00055 -0.00241 0.01093 0.00000 0.00004 62 2S 0.07322 -0.34510 0.57832 -0.00007 0.00097 63 2PX -0.00676 0.10429 -0.01318 0.00001 0.00010 64 2PY 0.09439 -0.43494 0.05710 -0.00010 0.00023 65 2PZ -0.00001 0.00002 0.00007 -0.00004 -0.03969 66 3S 0.28655 -1.39251 -0.74249 -0.00043 -0.00379 67 3PX 1.42005 -0.05788 -0.29442 0.00052 0.00074 68 3PY 0.00764 1.52993 1.26746 0.00049 -0.00310 69 3PZ 0.00000 -0.00014 -0.00010 0.00002 0.00111 70 4XX 0.04477 -0.11487 0.01507 0.00001 0.00002 71 4YY -0.02512 0.02151 0.09158 -0.00001 0.00000 72 4ZZ -0.01015 0.04855 -0.02338 -0.00001 0.00002 73 4XY -0.03813 -0.05076 -0.02174 -0.00006 0.00008 74 4XZ -0.00010 -0.00008 0.00005 0.33002 -0.07211 75 4YZ -0.00001 -0.00004 -0.00015 0.07665 0.31046 76 6 C 1S 0.00233 -0.00081 -0.01093 0.00000 -0.00004 77 2S 0.33485 -0.11128 -0.57822 0.00006 -0.00097 78 2PX 0.32009 -0.09434 -0.04264 0.00006 -0.00004 79 2PY 0.29323 -0.10804 -0.04003 0.00007 -0.00022 80 2PZ 0.00000 0.00000 0.00006 -0.00003 -0.03970 81 3S 1.35197 -0.44007 0.74313 0.00041 0.00398 82 3PX -0.76216 1.26818 -0.95021 0.00019 0.00231 83 3PY -1.32006 -0.65339 -0.88949 -0.00069 0.00221 84 3PZ -0.00009 0.00000 0.00006 0.00002 0.00112 85 4XX 0.02586 -0.05693 -0.05614 -0.00005 0.00005 86 4YY 0.06474 0.02697 -0.05049 0.00005 -0.00005 87 4ZZ -0.04709 0.01551 0.02337 0.00000 -0.00004 88 4XY -0.08901 0.03288 -0.04915 -0.00001 0.00005 89 4XZ 0.00007 0.00007 -0.00012 -0.23161 0.23261 90 4YZ -0.00006 -0.00006 -0.00011 0.24728 0.21789 91 7 H 1S -0.32600 -0.29099 0.45257 -0.00020 0.00008 92 2S -0.56434 -0.50399 0.59031 -0.00036 0.00015 93 3PX -0.00048 -0.02483 -0.00978 -0.00001 -0.00001 94 3PY 0.04380 -0.04123 0.00297 0.00000 -0.00003 95 3PZ -0.00002 0.00000 0.00004 0.00004 -0.13055 96 8 H 1S 0.08973 -0.42781 -0.45244 -0.00010 -0.00068 97 2S 0.15515 -0.74075 -0.59013 -0.00019 -0.00095 98 3PX 0.06053 0.00852 0.00231 0.00005 0.00003 99 3PY 0.01036 0.01974 -0.00996 0.00002 -0.00003 100 3PZ 0.00001 0.00000 0.00002 0.00003 -0.13055 101 9 H 1S 0.41506 -0.13671 0.45257 0.00009 0.00071 102 2S 0.71870 -0.23654 0.59033 0.00017 0.00106 103 3PX 0.00107 0.04470 0.00745 0.00003 0.00004 104 3PY -0.02572 -0.03967 0.00700 -0.00004 0.00002 105 3PZ 0.00003 0.00000 0.00001 0.00003 -0.13055 106 10 H 1S 0.32559 0.29145 -0.45257 0.00020 -0.00013 107 2S 0.56385 0.50454 -0.59032 0.00036 -0.00019 108 3PX -0.00048 -0.02487 -0.00978 -0.00001 0.00001 109 3PY 0.04374 -0.04127 0.00299 0.00000 0.00004 110 3PZ 0.00002 -0.00001 0.00004 0.00003 -0.13055 111 11 H 1S -0.08912 0.42793 0.45243 0.00010 -0.00048 112 2S -0.15439 0.74091 0.59013 0.00019 -0.00066 113 3PX 0.06051 0.00859 0.00233 0.00005 -0.00002 114 3PY 0.01039 0.01977 -0.00996 0.00002 0.00003 115 3PZ -0.00001 0.00001 0.00006 0.00004 -0.13055 116 12 H 1S -0.41526 0.13613 -0.45257 -0.00009 0.00047 117 2S -0.71894 0.23584 -0.59033 -0.00017 0.00063 118 3PX 0.00112 0.04467 0.00746 0.00003 -0.00004 119 3PY -0.02579 -0.03967 0.00699 -0.00004 -0.00001 120 3PZ -0.00001 -0.00001 0.00007 0.00004 -0.13055 66 67 68 69 70 V V V V V Eigenvalues -- 1.40666 1.40667 1.42836 1.42838 1.43162 1 1 C 1S 0.00006 0.00002 0.00032 -0.00003 0.02677 2 2S 0.00124 0.00032 0.00624 -0.00064 0.52869 3 2PX 0.00039 0.00007 0.00275 -0.00065 0.24085 4 2PY 0.00009 0.00038 0.00124 -0.00122 0.12644 5 2PZ -0.11023 0.03415 -0.08168 -0.03734 0.00094 6 3S -0.00592 -0.00277 -0.02678 0.00250 -2.26666 7 3PX -0.00584 -0.00078 -0.03234 0.00343 -2.73493 8 3PY 0.00175 0.00019 0.00946 -0.00112 0.83077 9 3PZ 0.09223 -0.02859 0.00965 0.00439 -0.00023 10 4XX 0.00002 0.00005 0.00010 -0.00020 0.01018 11 4YY 0.00002 -0.00009 0.00016 0.00016 0.00991 12 4ZZ -0.00004 0.00004 -0.00024 0.00003 -0.01968 13 4XY 0.00011 0.00012 0.00092 -0.00047 0.08539 14 4XZ 0.39348 -0.15133 0.27009 -0.00407 -0.00378 15 4YZ -0.14956 -0.05023 0.09104 -0.37741 -0.00219 16 2 C 1S -0.00001 0.00002 0.00007 -0.00014 0.00824 17 2S -0.00025 0.00048 0.00131 -0.00283 0.16261 18 2PX -0.00046 -0.00007 -0.00290 0.00066 -0.25223 19 2PY -0.00007 -0.00036 -0.00117 0.00120 -0.11989 20 2PZ -0.02544 0.11257 0.00851 0.08942 0.00025 21 3S 0.00158 -0.00066 -0.00563 0.01197 -0.69815 22 3PX 0.00013 -0.00082 -0.00190 0.00322 -0.19905 23 3PY -0.00104 0.00335 0.00687 -0.01446 0.85665 24 3PZ 0.02128 -0.09417 -0.00100 -0.01055 -0.00007 25 4XX -0.00006 0.00010 -0.00029 -0.00008 -0.02439 26 4YY 0.00006 -0.00002 0.00035 0.00002 0.03059 27 4ZZ 0.00000 -0.00007 -0.00006 0.00006 -0.00606 28 4XY 0.00012 0.00008 0.00104 -0.00040 0.09748 29 4XZ -0.06956 -0.11806 -0.39166 -0.02076 0.00443 30 4YZ -0.11579 0.41284 -0.06653 0.25580 0.00186 31 3 C 1S -0.00004 -0.00001 -0.00038 0.00017 -0.03500 32 2S -0.00077 -0.00031 -0.00754 0.00339 -0.69125 33 2PX 0.00039 0.00001 0.00277 -0.00057 0.24084 34 2PY 0.00001 0.00034 0.00106 -0.00117 0.11327 35 2PZ 0.08468 0.07839 0.07318 -0.05207 -0.00116 36 3S 0.00313 0.00017 0.03247 -0.01475 2.96213 37 3PX -0.00325 -0.00185 -0.03004 0.01330 -2.72993 38 3PY -0.00298 -0.00178 -0.02769 0.01260 -2.55236 39 3PZ -0.07085 -0.06559 -0.00863 0.00615 0.00002 40 4XX -0.00011 0.00002 -0.00052 -0.00013 -0.03581 41 4YY 0.00003 -0.00010 0.00018 0.00028 0.00961 42 4ZZ 0.00006 0.00008 0.00033 -0.00015 0.02569 43 4XY 0.00006 0.00004 0.00071 -0.00028 0.06384 44 4XZ 0.19098 0.26645 0.30939 0.11374 -0.00336 45 4YZ 0.26825 0.15228 -0.02676 -0.33813 -0.00143 46 4 C 1S 0.00005 -0.00003 0.00032 -0.00003 0.02677 47 2S 0.00095 -0.00062 0.00632 -0.00068 0.52864 48 2PX -0.00045 -0.00006 -0.00280 0.00064 -0.24083 49 2PY -0.00006 -0.00040 -0.00123 0.00123 -0.12644 50 2PZ 0.11020 -0.03426 -0.08169 -0.03733 0.00067 51 3S -0.00340 0.00402 -0.02685 0.00291 -2.26475 52 3PX 0.00500 -0.00227 0.03258 -0.00348 2.73511 53 3PY -0.00157 0.00059 -0.00960 0.00129 -0.82897 54 3PZ -0.09221 0.02867 0.00964 0.00440 -0.00003 55 4XX -0.00003 0.00010 0.00006 -0.00021 0.01010 56 4YY 0.00008 -0.00007 0.00018 0.00017 0.00994 57 4ZZ -0.00005 -0.00002 -0.00023 0.00004 -0.01968 58 4XY 0.00011 0.00011 0.00094 -0.00046 0.08535 59 4XZ 0.39349 -0.15156 -0.26993 0.00374 0.00279 60 4YZ -0.14929 -0.05023 -0.09103 0.37754 0.00275 61 5 C 1S 0.00000 0.00008 0.00006 -0.00014 0.00823 62 2S 0.00005 0.00148 0.00128 -0.00273 0.16257 63 2PX 0.00043 0.00006 0.00288 -0.00067 0.25223 64 2PY 0.00006 0.00036 0.00117 -0.00114 0.11987 65 2PZ 0.02555 -0.11254 0.00851 0.08942 0.00035 66 3S -0.00071 -0.00766 -0.00534 0.01175 -0.69548 67 3PX -0.00005 0.00149 0.00170 -0.00312 0.19847 68 3PY 0.00000 -0.00649 -0.00680 0.01416 -0.85632 69 3PZ -0.02136 0.09416 -0.00102 -0.01055 -0.00017 70 4XX -0.00008 0.00002 -0.00029 -0.00006 -0.02437 71 4YY 0.00007 -0.00001 0.00035 -0.00002 0.03051 72 4ZZ 0.00002 0.00000 -0.00006 0.00007 -0.00605 73 4XY 0.00018 0.00009 0.00105 -0.00039 0.09748 74 4XZ -0.06957 -0.11780 0.39175 0.02081 -0.00402 75 4YZ -0.11602 0.41283 0.06615 -0.25576 -0.00217 76 6 C 1S -0.00006 -0.00007 -0.00038 0.00017 -0.03501 77 2S -0.00121 -0.00134 -0.00754 0.00336 -0.69127 78 2PX -0.00047 -0.00008 -0.00281 0.00059 -0.24086 79 2PY -0.00009 -0.00041 -0.00110 0.00120 -0.11326 80 2PZ -0.08476 -0.07831 0.07318 -0.05207 -0.00081 81 3S 0.00532 0.00688 0.03208 -0.01427 2.96304 82 3PX 0.00423 0.00444 0.03000 -0.01334 2.72848 83 3PY 0.00407 0.00407 0.02782 -0.01248 2.55411 84 3PZ 0.07091 0.06553 -0.00864 0.00613 -0.00017 85 4XX -0.00010 0.00011 -0.00050 -0.00013 -0.03590 86 4YY 0.00008 -0.00010 0.00018 0.00027 0.00967 87 4ZZ 0.00002 -0.00001 0.00031 -0.00014 0.02570 88 4XY 0.00010 0.00007 0.00075 -0.00031 0.06382 89 4XZ 0.19096 0.26620 -0.30960 -0.11396 0.00232 90 4YZ 0.26850 0.15231 0.02662 0.33788 0.00034 91 7 H 1S -0.00090 0.00009 -0.00545 0.00062 -0.46103 92 2S -0.00165 0.00005 -0.01007 0.00112 -0.85658 93 3PX 0.00004 -0.00001 0.00026 -0.00001 0.02322 94 3PY -0.00004 -0.00005 -0.00032 0.00013 -0.02747 95 3PZ -0.19567 0.06065 -0.14665 -0.06696 0.00173 96 8 H 1S 0.00009 -0.00076 -0.00115 0.00237 -0.14179 97 2S 0.00021 -0.00131 -0.00213 0.00440 -0.26355 98 3PX 0.00002 0.00001 0.00029 -0.00014 0.02929 99 3PY 0.00001 -0.00003 -0.00001 0.00013 -0.00273 100 3PZ -0.04518 0.19982 0.01521 0.16051 0.00049 101 9 H 1S 0.00077 0.00062 0.00659 -0.00293 0.60291 102 2S 0.00135 0.00101 0.01222 -0.00546 1.12002 103 3PX 0.00000 0.00003 0.00021 -0.00017 0.02310 104 3PY 0.00005 0.00000 0.00039 -0.00008 0.03310 105 3PZ 0.15036 0.13913 0.13132 -0.09353 -0.00209 106 10 H 1S -0.00092 0.00016 -0.00548 0.00061 -0.46108 107 2S -0.00167 0.00040 -0.01017 0.00110 -0.85653 108 3PX -0.00005 0.00003 -0.00027 0.00000 -0.02321 109 3PY 0.00002 0.00002 0.00032 -0.00012 0.02748 110 3PZ 0.19563 -0.06078 -0.14660 -0.06708 0.00122 111 11 H 1S 0.00008 -0.00087 -0.00116 0.00234 -0.14187 112 2S 0.00011 -0.00165 -0.00212 0.00430 -0.26351 113 3PX -0.00006 -0.00004 -0.00030 0.00014 -0.02929 114 3PY -0.00001 0.00005 0.00001 -0.00012 0.00271 115 3PZ 0.04532 -0.19978 0.01535 0.16050 0.00067 116 12 H 1S 0.00088 0.00077 0.00662 -0.00296 0.60288 117 2S 0.00166 0.00151 0.01229 -0.00551 1.12001 118 3PX -0.00003 -0.00006 -0.00022 0.00017 -0.02311 119 3PY -0.00005 -0.00002 -0.00039 0.00009 -0.03309 120 3PZ -0.15045 -0.13904 0.13140 -0.09341 -0.00140 71 72 73 74 75 V V V V V Eigenvalues -- 1.43164 1.75002 1.75784 1.81486 1.88214 1 1 C 1S 0.02497 0.01653 0.00020 -0.00481 -0.07458 2 2S 0.49303 0.18749 0.00174 0.22249 -1.18962 3 2PX 0.11329 0.04355 -0.06561 0.07447 -0.11352 4 2PY -0.24844 -0.01064 -0.21737 -0.02297 0.03448 5 2PZ 0.00020 0.00000 0.00001 0.00000 0.00002 6 3S -2.11214 -0.31535 -0.00355 -0.03495 10.77420 7 3PX -2.55002 0.09459 0.09004 -0.17373 6.54630 8 3PY 0.77598 -0.03219 0.29254 0.05315 -1.99084 9 3PZ 0.00011 -0.00006 0.00001 0.00004 -0.00028 10 4XX -0.05914 -0.19590 0.16233 0.19750 0.05071 11 4YY 0.07784 -0.09613 -0.16540 -0.26635 0.00641 12 4ZZ -0.01836 0.41616 0.00446 0.08914 0.09913 13 4XY -0.03869 0.03409 0.28472 -0.17870 -0.01718 14 4XZ -0.00030 0.00002 0.00001 -0.00001 -0.00004 15 4YZ 0.00098 0.00005 0.00000 -0.00003 -0.00019 16 2 C 1S -0.03567 0.01652 0.00020 -0.00480 0.07458 17 2S -0.70443 0.18735 0.00165 0.22257 1.18963 18 2PX -0.11986 0.00769 0.22120 0.01801 0.02694 19 2PY 0.23707 -0.04411 0.05105 -0.07586 -0.11554 20 2PZ -0.00015 0.00000 0.00000 0.00003 0.00000 21 3S 3.01916 -0.31456 -0.00308 -0.03529 -10.77507 22 3PX 0.86445 0.02613 -0.29775 -0.04188 -1.55297 23 3PY -3.70885 -0.09728 -0.07074 0.17721 6.66356 24 3PZ -0.00003 0.00000 0.00001 -0.00005 -0.00021 25 4XX -0.07135 -0.09266 -0.13133 -0.28475 -0.00463 26 4YY 0.04465 -0.19938 0.12829 0.21592 -0.05251 27 4ZZ 0.02619 0.41618 0.00445 0.08913 -0.09910 28 4XY -0.00690 0.02616 0.30726 -0.14167 0.01367 29 4XZ 0.00029 -0.00003 0.00000 0.00001 -0.00006 30 4YZ -0.00038 0.00003 -0.00001 0.00002 0.00002 31 3 C 1S 0.01071 0.01652 0.00021 -0.00481 -0.07458 32 2S 0.21146 0.18744 0.00168 0.22250 -1.18966 33 2PX 0.12643 -0.03094 -0.15543 -0.05716 0.08666 34 2PY -0.24845 -0.03241 0.16550 -0.05298 0.08106 35 2PZ 0.00010 -0.00001 0.00000 -0.00003 0.00003 36 3S -0.90758 -0.31516 -0.00351 -0.03492 10.77435 37 3PX 0.83429 -0.07542 0.20827 0.13293 -4.99758 38 3PY 0.78144 -0.06596 -0.22428 0.12373 -4.67344 39 3PZ 0.00011 -0.00001 -0.00001 0.00005 -0.00079 40 4XX -0.08312 -0.14662 -0.29699 -0.01640 0.03042 41 4YY 0.09120 -0.14542 0.29397 -0.05246 0.02675 42 4ZZ -0.00788 0.41617 0.00444 0.08916 0.09907 43 4XY -0.01226 -0.06693 0.02147 0.32124 0.03080 44 4XZ -0.00055 -0.00008 0.00001 0.00002 0.00018 45 4YZ 0.00090 -0.00004 0.00000 0.00000 0.00005 46 4 C 1S 0.02497 0.01652 0.00020 -0.00480 0.07458 47 2S 0.49307 0.18741 0.00163 0.22255 1.18964 48 2PX -0.11331 -0.04209 -0.06639 -0.07468 -0.11353 49 2PY 0.24844 0.01542 -0.21713 0.02230 0.03444 50 2PZ 0.00003 -0.00001 -0.00001 0.00001 -0.00002 51 3S -2.11402 -0.31472 -0.00305 -0.03543 -10.77427 52 3PX 2.55085 -0.09691 0.08762 0.17428 6.54767 53 3PY -0.77453 0.02584 0.29326 -0.05219 -1.98667 54 3PZ 0.00018 0.00005 -0.00001 -0.00004 0.00020 55 4XX -0.05911 -0.19229 -0.16704 0.19700 -0.05080 56 4YY 0.07787 -0.09973 0.16402 -0.26585 -0.00634 57 4ZZ -0.01836 0.41616 0.00443 0.08915 -0.09910 58 4XY -0.03876 0.04028 -0.28343 -0.17950 0.01708 59 4XZ -0.00045 -0.00004 0.00001 0.00003 -0.00014 60 4YZ -0.00095 -0.00004 0.00000 0.00002 -0.00008 61 5 C 1S -0.03567 0.01653 0.00021 -0.00481 -0.07458 62 2S -0.70444 0.18742 0.00171 0.22253 -1.18964 63 2PX 0.11987 -0.01255 0.22102 -0.01734 0.02693 64 2PY -0.23706 0.04298 0.05185 0.07601 -0.11554 65 2PZ -0.00042 0.00001 0.00000 0.00002 0.00000 66 3S 3.01976 -0.31518 -0.00353 -0.03487 10.77520 67 3PX -0.86230 -0.01951 -0.29834 0.04087 -1.54881 68 3PY 3.70946 0.09844 -0.06827 -0.17718 6.66461 69 3PZ 0.00016 -0.00011 -0.00001 0.00003 0.00018 70 4XX -0.07139 -0.09552 0.13009 -0.28436 0.00459 71 4YY 0.04467 -0.19653 -0.13314 0.21553 0.05254 72 4ZZ 0.02619 0.41618 0.00445 0.08914 0.09912 73 4XY -0.00682 0.03286 -0.30624 -0.14255 -0.01355 74 4XZ -0.00049 0.00004 0.00001 -0.00002 -0.00014 75 4YZ 0.00148 -0.00006 -0.00001 0.00001 0.00015 76 6 C 1S 0.01070 0.01652 0.00020 -0.00481 0.07458 77 2S 0.21138 0.18738 0.00169 0.22255 1.18966 78 2PX -0.12645 0.03436 -0.15483 0.05668 0.08664 79 2PY 0.24842 0.02875 0.16606 0.05351 0.08109 80 2PZ 0.00001 -0.00001 0.00000 -0.00002 -0.00003 81 3S -0.90492 -0.31457 -0.00309 -0.03529 -10.77445 82 3PX -0.83347 0.07109 0.21012 -0.13239 -4.99459 83 3PY -0.78155 0.07114 -0.22254 -0.12470 -4.67661 84 3PZ 0.00013 0.00011 0.00001 -0.00003 0.00061 85 4XX -0.08314 -0.15306 0.29382 -0.01555 -0.03031 86 4YY 0.09114 -0.13897 -0.29688 -0.05331 -0.02687 87 4ZZ -0.00787 0.41618 0.00446 0.08915 -0.09905 88 4XY -0.01232 -0.06644 -0.02378 0.32119 -0.03082 89 4XZ 0.00099 0.00009 0.00001 -0.00003 0.00023 90 4YZ -0.00081 0.00005 0.00000 -0.00001 0.00013 91 7 H 1S -0.43004 0.18556 0.00237 -0.24626 0.43115 92 2S -0.79884 0.10712 0.00101 0.02852 1.49815 93 3PX 0.03304 -0.05053 -0.02973 0.09370 -0.06295 94 3PY 0.01187 0.01647 -0.09529 -0.02867 0.01910 95 3PZ 0.00035 0.00002 -0.00001 0.00000 0.00007 96 8 H 1S 0.61427 0.18566 0.00243 -0.24629 -0.43104 97 2S 1.14121 0.10735 0.00103 0.02840 -1.49797 98 3PX -0.00283 -0.01308 0.09703 0.02241 0.01490 99 3PY 0.04065 0.05153 0.02337 -0.09540 -0.06405 100 3PZ -0.00032 0.00003 -0.00001 0.00002 -0.00002 101 9 H 1S -0.18431 0.18560 0.00243 -0.24621 0.43106 102 2S -0.34251 0.10722 0.00098 0.02853 1.49816 103 3PX -0.02754 0.03953 -0.06764 -0.07169 0.04800 104 3PY 0.01175 0.03553 0.07340 -0.06679 0.04494 105 3PZ 0.00015 -0.00002 0.00001 -0.00001 0.00014 106 10 H 1S -0.42999 0.18558 0.00244 -0.24625 -0.43113 107 2S -0.79891 0.10720 0.00100 0.02847 -1.49820 108 3PX -0.03304 0.05115 -0.02827 -0.09381 -0.06294 109 3PY -0.01185 -0.01444 -0.09573 0.02828 0.01911 110 3PZ 0.00002 -0.00001 0.00001 0.00001 -0.00005 111 11 H 1S 0.61425 0.18564 0.00238 -0.24627 0.43106 112 2S 1.14124 0.10728 0.00100 0.02845 1.49800 113 3PX 0.00285 0.01100 0.09738 -0.02202 0.01492 114 3PY -0.04065 -0.05201 0.02189 0.09548 -0.06405 115 3PZ -0.00083 0.00005 0.00001 0.00000 0.00001 116 12 H 1S -0.18438 0.18563 0.00239 -0.24624 -0.43104 117 2S -0.34243 0.10729 0.00104 0.02848 -1.49812 118 3PX 0.02754 -0.03808 -0.06875 0.07141 0.04800 119 3PY -0.01176 -0.03709 0.07237 0.06709 0.04493 120 3PZ -0.00002 -0.00005 -0.00001 0.00000 -0.00007 76 77 78 79 80 V V V V V Eigenvalues -- 1.92376 1.92377 1.96914 1.96914 1.97803 1 1 C 1S -0.00815 -0.00268 0.00437 0.00563 0.00002 2 2S -0.18328 -0.06053 -0.25774 -0.33161 -0.00042 3 2PX -0.08500 0.04416 -0.10315 -0.20636 -0.00024 4 2PY -0.05154 0.22095 0.15952 -0.03737 0.00025 5 2PZ 0.00002 0.00000 0.00008 -0.00001 -0.01652 6 3S 0.70582 0.23183 0.03141 0.04019 -0.00109 7 3PX -0.08905 -0.21036 0.17915 0.46904 -0.00020 8 3PY 0.22059 -0.52236 -0.46921 0.18085 -0.00047 9 3PZ 0.00015 -0.00004 0.00055 -0.00009 -0.11562 10 4XX 0.37768 0.15052 -0.10525 0.20693 -0.00008 11 4YY -0.17620 -0.08410 0.15075 -0.14815 0.00010 12 4ZZ -0.24391 -0.08050 -0.11058 -0.14234 -0.00015 13 4XY -0.23317 -0.03208 -0.31556 0.18534 -0.00038 14 4XZ 0.00005 -0.00003 0.00057 -0.00002 -0.19648 15 4YZ -0.00006 0.00011 0.00032 0.00025 -0.32631 16 2 C 1S -0.00173 -0.00840 -0.00706 0.00098 -0.00002 17 2S -0.03935 -0.18892 0.41594 -0.05791 0.00037 18 2PX -0.22844 0.03145 0.07362 0.14274 0.00016 19 2PY -0.03847 0.07754 -0.22320 0.06664 -0.00025 20 2PZ -0.00001 -0.00002 -0.00008 -0.00002 0.05955 21 3S 0.15006 0.72717 -0.05045 0.00670 0.00111 22 3PX 0.55569 -0.15261 -0.17952 -0.46980 -0.00037 23 3PY 0.16280 0.12295 0.46840 -0.18036 -0.00013 24 3PZ -0.00003 -0.00001 -0.00072 -0.00015 0.41723 25 4XX -0.06350 -0.20903 0.00609 -0.16898 -0.00012 26 4YY 0.10667 0.41675 -0.07968 0.17939 0.00002 27 4ZZ -0.05236 -0.25147 0.17852 -0.02491 0.00027 28 4XY 0.00759 -0.18916 0.09115 0.38288 0.00030 29 4XZ 0.00012 -0.00005 0.00007 -0.00024 0.16909 30 4YZ 0.00006 0.00003 0.00063 0.00007 -0.30555 31 3 C 1S 0.00639 -0.00571 0.00269 -0.00660 0.00001 32 2S 0.14397 -0.12825 -0.15832 0.38896 -0.00003 33 2PX -0.14552 -0.08653 -0.03354 -0.19968 -0.00012 34 2PY 0.07909 0.16042 0.16616 -0.10700 0.00020 35 2PZ -0.00002 0.00002 0.00003 0.00002 -0.04304 36 3S -0.55243 0.49405 0.01911 -0.04700 -0.00062 37 3PX 0.18223 0.37844 0.18052 0.46830 0.00091 38 3PY -0.36778 -0.24990 -0.46979 0.17936 -0.00039 39 3PZ -0.00006 0.00001 0.00016 0.00024 -0.30160 40 4XX -0.06735 0.11943 -0.33352 -0.18089 -0.00062 41 4YY -0.09092 0.02183 0.36169 0.11211 0.00059 42 4ZZ 0.19172 -0.17097 -0.06798 0.16693 0.00001 43 4XY -0.31226 0.27413 0.05859 -0.06824 0.00010 44 4XZ -0.00002 -0.00003 -0.00056 -0.00018 0.36430 45 4YZ 0.00006 0.00006 0.00042 -0.00013 -0.03396 46 4 C 1S 0.00815 0.00269 0.00438 0.00562 0.00001 47 2S 0.18338 0.06020 -0.25814 -0.33124 -0.00055 48 2PX -0.08501 0.04435 0.10323 0.20611 0.00028 49 2PY -0.05135 0.22097 -0.15984 0.03703 -0.00014 50 2PZ 0.00001 0.00001 0.00008 -0.00001 -0.01650 51 3S -0.70570 -0.23218 0.03115 0.04003 0.00033 52 3PX -0.08917 -0.21086 -0.17959 -0.46819 -0.00069 53 3PY 0.21977 -0.52257 0.46980 -0.18044 0.00059 54 3PZ 0.00009 0.00008 0.00055 -0.00007 -0.11567 55 4XX -0.37751 -0.15045 -0.10545 0.20706 -0.00011 56 4YY 0.17604 0.08400 0.15125 -0.14854 0.00013 57 4ZZ 0.24396 0.08038 -0.11081 -0.14215 -0.00012 58 4XY 0.23351 0.03221 -0.31530 0.18513 -0.00041 59 4XZ -0.00005 -0.00009 -0.00057 0.00000 0.19640 60 4YZ 0.00008 -0.00008 -0.00030 -0.00025 0.32628 61 5 C 1S 0.00175 0.00840 -0.00706 0.00097 -0.00001 62 2S 0.03900 0.18894 0.41603 -0.05741 0.00062 63 2PX -0.22843 0.03126 -0.07409 -0.14272 -0.00012 64 2PY -0.03867 0.07752 0.22313 -0.06642 0.00032 65 2PZ 0.00000 -0.00001 -0.00008 -0.00002 0.05956 66 3S -0.15050 -0.72706 -0.05046 0.00728 -0.00048 67 3PX 0.55572 -0.15189 0.18030 0.46983 0.00048 68 3PY 0.16325 0.12313 -0.46829 0.17976 -0.00074 69 3PZ 0.00001 -0.00021 -0.00070 -0.00016 0.41722 70 4XX 0.06345 0.20888 0.00602 -0.16965 -0.00004 71 4YY -0.10666 -0.41659 -0.07968 0.17967 -0.00016 72 4ZZ 0.05224 0.25148 0.17859 -0.02460 0.00037 73 4XY -0.00753 0.18952 0.09113 0.38261 0.00039 74 4XZ -0.00011 0.00005 -0.00008 0.00022 -0.16927 75 4YZ 0.00000 -0.00009 -0.00062 -0.00009 0.30552 76 6 C 1S -0.00640 0.00570 0.00268 -0.00660 0.00000 77 2S -0.14376 0.12854 -0.15782 0.38919 -0.00011 78 2PX -0.14553 -0.08634 0.03355 0.20006 0.00009 79 2PY 0.07929 0.16045 -0.16588 0.10672 -0.00014 80 2PZ 0.00000 0.00000 0.00003 0.00002 -0.04305 81 3S 0.55273 -0.49381 0.01926 -0.04721 0.00061 82 3PX 0.18244 0.37776 -0.18081 -0.46918 -0.00019 83 3PY -0.36839 -0.24978 0.46904 -0.17914 0.00099 84 3PZ -0.00016 0.00017 0.00015 0.00025 -0.30156 85 4XX 0.06762 -0.11962 -0.33368 -0.18096 -0.00068 86 4YY 0.09067 -0.02162 0.36147 0.11203 0.00059 87 4ZZ -0.19163 0.17108 -0.06769 0.16704 0.00012 88 4XY 0.31220 -0.27415 0.05912 -0.06801 -0.00005 89 4XZ -0.00002 0.00013 0.00054 0.00017 -0.36442 90 4YZ -0.00012 0.00003 -0.00040 0.00013 0.03402 91 7 H 1S -0.43273 -0.14264 -0.01607 -0.02023 -0.00007 92 2S 0.05928 0.01953 0.11060 0.14215 0.00009 93 3PX 0.15261 0.04261 0.10026 0.01012 0.00016 94 3PY -0.03821 -0.03806 0.17599 -0.16384 0.00016 95 3PZ -0.00009 0.00002 -0.00041 0.00006 0.08413 96 8 H 1S -0.09277 -0.44616 0.02560 -0.00327 0.00003 97 2S 0.01258 0.06104 -0.17838 0.02468 -0.00005 98 3PX 0.03175 0.03187 0.01707 0.24376 0.00014 99 3PY -0.02723 -0.15891 0.07795 0.04664 0.00012 100 3PZ 0.00002 0.00004 0.00051 0.00011 -0.30364 101 9 H 1S 0.33996 -0.30351 -0.00946 0.02405 -0.00008 102 2S -0.04637 0.04136 0.06775 -0.16682 -0.00005 103 3PX 0.10173 -0.06764 -0.17837 -0.01509 -0.00030 104 3PY 0.07199 -0.08895 0.15078 0.11483 0.00024 105 3PZ 0.00008 -0.00004 -0.00012 -0.00015 0.21952 106 10 H 1S 0.43271 0.14279 -0.01563 -0.02057 0.00000 107 2S -0.05931 -0.01942 0.11056 0.14212 0.00027 108 3PX 0.15271 0.04261 -0.10004 -0.01034 -0.00015 109 3PY -0.03794 -0.03794 -0.17615 0.16378 -0.00021 110 3PZ -0.00006 -0.00005 -0.00040 0.00006 0.08423 111 11 H 1S 0.09294 0.44614 0.02557 -0.00380 0.00015 112 2S -0.01247 -0.06102 -0.17838 0.02475 -0.00031 113 3PX 0.03168 0.03158 -0.01721 -0.24381 -0.00013 114 3PY -0.02722 -0.15898 -0.07796 -0.04634 -0.00021 115 3PZ -0.00001 0.00009 0.00052 0.00012 -0.30361 116 12 H 1S -0.34004 0.30340 -0.00993 0.02383 0.00014 117 2S 0.04630 -0.04148 0.06778 -0.16685 0.00010 118 3PX 0.10155 -0.06754 0.17854 0.01527 0.00025 119 3PY 0.07214 -0.08911 -0.15055 -0.11486 -0.00034 120 3PZ 0.00006 -0.00008 -0.00011 -0.00018 0.21945 81 82 83 84 85 V V V V V Eigenvalues -- 1.97803 2.02383 2.07418 2.07419 2.29653 1 1 C 1S 0.00000 -0.00001 0.01144 0.01613 0.00000 2 2S 0.00019 -0.00024 0.28851 0.40700 -0.00016 3 2PX 0.00007 -0.00001 0.07649 0.22838 -0.00007 4 2PY -0.00009 0.00004 -0.22768 0.07525 0.00003 5 2PZ 0.05923 -0.00092 0.00003 -0.00003 -0.04186 6 3S -0.00042 0.00217 0.22233 0.31416 0.00105 7 3PX -0.00015 0.00132 -0.17913 -0.69536 0.00116 8 3PY 0.00045 -0.00038 0.80656 -0.32114 -0.00030 9 3PZ 0.41500 0.59672 -0.00002 0.00003 -0.03759 10 4XX 0.00010 0.00002 0.04495 -0.04263 -0.00002 11 4YY -0.00018 -0.00001 -0.24670 -0.24215 0.00004 12 4ZZ 0.00014 0.00004 0.25302 0.35705 0.00005 13 4XY 0.00043 0.00001 0.01235 -0.16545 0.00011 14 4XZ 0.28981 0.29002 0.00003 0.00001 0.16054 15 4YZ -0.19552 -0.08811 0.00005 0.00009 0.59980 16 2 C 1S 0.00001 0.00002 -0.00827 0.01797 0.00001 17 2S -0.00039 0.00030 -0.20860 0.45322 0.00007 18 2PX 0.00004 0.00003 -0.23501 -0.04776 -0.00003 19 2PY 0.00024 -0.00004 0.04876 -0.23595 0.00000 20 2PZ -0.01533 0.00091 -0.00002 0.00000 -0.11784 21 3S 0.00004 -0.00222 -0.16058 0.34978 -0.00191 22 3PX -0.00022 -0.00034 0.84694 0.21374 -0.00070 23 3PY -0.00055 0.00141 -0.10427 0.70396 0.00090 24 3PZ -0.10733 -0.59674 0.00002 0.00001 -0.10559 25 4XX -0.00009 0.00000 0.19182 -0.30070 -0.00012 26 4YY 0.00012 0.00003 -0.04602 -0.01636 0.00012 27 4ZZ -0.00013 -0.00007 -0.18290 0.39754 -0.00011 28 4XY 0.00004 -0.00001 -0.06136 -0.13980 0.00004 29 4XZ 0.34205 -0.06872 0.00008 -0.00003 0.09332 30 4YZ 0.16837 0.29523 0.00001 0.00002 0.08184 31 3 C 1S -0.00001 -0.00001 -0.01969 0.00184 -0.00001 32 2S 0.00023 -0.00019 -0.49670 0.04636 -0.00017 33 2PX 0.00000 -0.00001 0.16014 -0.17939 -0.00002 34 2PY -0.00020 0.00001 0.18009 0.15892 0.00007 35 2PZ -0.04392 -0.00091 0.00001 -0.00002 -0.07599 36 3S 0.00003 0.00220 -0.38342 0.03599 0.00187 37 3PX -0.00007 -0.00098 -0.45434 0.64762 -0.00121 38 3PY 0.00067 -0.00090 -0.53623 -0.59648 -0.00040 39 3PZ -0.30761 0.59673 -0.00001 0.00002 -0.06808 40 4XX 0.00027 0.00004 0.15062 -0.12444 0.00017 41 4YY -0.00030 0.00002 0.19689 0.09213 -0.00012 42 4ZZ 0.00008 -0.00002 -0.43574 0.04060 0.00003 43 4XY -0.00004 0.00005 -0.22786 0.02967 -0.00011 44 4XZ -0.00255 -0.22134 0.00005 -0.00007 -0.32152 45 4YZ 0.36526 -0.20709 -0.00001 0.00008 0.39894 46 4 C 1S -0.00001 0.00002 -0.01142 -0.01615 0.00000 47 2S 0.00002 0.00024 -0.28820 -0.40723 0.00026 48 2PX 0.00000 -0.00002 0.07641 0.22854 -0.00009 49 2PY 0.00013 0.00004 -0.22751 0.07542 -0.00002 50 2PZ 0.05924 0.00091 -0.00003 0.00002 0.04175 51 3S 0.00045 -0.00218 -0.22222 -0.31423 -0.00138 52 3PX -0.00023 0.00132 -0.17861 -0.69612 0.00132 53 3PY -0.00044 -0.00041 0.80580 -0.32181 -0.00015 54 3PZ 0.41498 -0.59673 0.00003 -0.00002 0.03739 55 4XX 0.00028 -0.00002 -0.04483 0.04278 -0.00001 56 4YY -0.00026 0.00000 0.24654 0.24204 -0.00001 57 4ZZ 0.00001 -0.00001 -0.25284 -0.35719 -0.00003 58 4XY 0.00031 0.00001 -0.01219 0.16573 -0.00001 59 4XZ -0.28976 0.29003 0.00002 0.00002 0.16038 60 4YZ 0.19569 -0.08809 0.00004 0.00010 0.59979 61 5 C 1S 0.00002 -0.00002 0.00826 -0.01797 -0.00002 62 2S -0.00033 -0.00029 0.20826 -0.45339 -0.00032 63 2PX 0.00009 0.00003 -0.23487 -0.04797 -0.00002 64 2PY -0.00021 -0.00004 0.04865 -0.23606 -0.00002 65 2PZ -0.01532 -0.00091 0.00002 0.00001 0.11785 66 3S -0.00060 0.00216 0.16043 -0.34985 0.00278 67 3PX 0.00012 -0.00031 0.84637 0.21447 -0.00085 68 3PY 0.00011 0.00138 -0.10359 0.70453 0.00119 69 3PZ -0.10736 0.59674 -0.00001 -0.00001 0.10562 70 4XX -0.00011 0.00000 -0.19169 0.30059 -0.00003 71 4YY 0.00016 -0.00004 0.04594 0.01650 0.00004 72 4ZZ -0.00015 0.00010 0.18270 -0.39764 0.00004 73 4XY 0.00008 0.00003 0.06124 0.14014 -0.00014 74 4XZ -0.34202 -0.06869 0.00009 -0.00002 0.09346 75 4YZ -0.16830 0.29524 0.00002 0.00003 0.08187 76 6 C 1S -0.00001 0.00001 0.01969 -0.00182 0.00002 77 2S 0.00024 0.00018 0.49673 -0.04597 0.00031 78 2PX 0.00007 0.00000 0.15998 -0.17925 0.00002 79 2PY 0.00016 0.00001 0.18028 0.15901 0.00004 80 2PZ -0.04391 0.00092 0.00000 0.00002 0.07607 81 3S 0.00045 -0.00211 0.38346 -0.03584 -0.00241 82 3PX 0.00035 -0.00095 -0.45373 0.64686 -0.00153 83 3PY -0.00029 -0.00089 -0.53699 -0.59700 -0.00035 84 3PZ -0.30766 -0.59673 -0.00002 -0.00002 0.06825 85 4XX 0.00025 -0.00004 -0.15030 0.12437 -0.00013 86 4YY -0.00035 -0.00003 -0.19721 -0.09212 0.00007 87 4ZZ 0.00020 0.00006 0.43576 -0.04037 0.00001 88 4XY -0.00021 -0.00006 0.22784 -0.02962 -0.00002 89 4XZ 0.00249 -0.22133 0.00004 -0.00008 -0.32168 90 4YZ -0.36515 -0.20709 -0.00002 0.00009 0.39894 91 7 H 1S 0.00011 0.00010 -0.08930 -0.12589 0.00018 92 2S -0.00012 0.00028 -0.14007 -0.19743 0.00027 93 3PX -0.00016 -0.00005 -0.05154 0.05551 -0.00003 94 3PY -0.00021 0.00000 -0.20193 0.13694 0.00008 95 3PZ -0.30204 -0.28709 0.00001 0.00003 0.06819 96 8 H 1S -0.00001 -0.00012 0.06454 -0.14021 -0.00010 97 2S 0.00017 -0.00031 0.10132 -0.21992 -0.00017 98 3PX 0.00006 0.00001 -0.22727 -0.10011 0.00010 99 3PY -0.00006 -0.00003 -0.04598 -0.03850 -0.00007 100 3PZ 0.07807 0.28709 -0.00001 0.00002 0.19182 101 9 H 1S -0.00006 0.00005 0.15366 -0.01438 0.00010 102 2S -0.00010 0.00028 0.24097 -0.02258 0.00023 103 3PX 0.00012 0.00003 -0.00406 -0.17453 0.00008 104 3PY -0.00013 0.00002 0.02807 0.18440 0.00000 105 3PZ 0.22385 -0.28710 -0.00002 0.00000 0.12371 106 10 H 1S -0.00007 -0.00007 0.08917 0.12598 -0.00013 107 2S 0.00004 -0.00031 0.13978 0.19764 -0.00032 108 3PX 0.00005 -0.00001 -0.05134 0.05557 -0.00004 109 3PY 0.00023 0.00000 -0.20164 0.13742 -0.00011 110 3PZ -0.30201 0.28710 0.00000 0.00000 -0.06786 111 11 H 1S -0.00006 0.00014 -0.06439 0.14029 -0.00003 112 2S 0.00009 0.00028 -0.10100 0.22008 0.00032 113 3PX -0.00010 0.00001 -0.22706 -0.10064 0.00010 114 3PY 0.00006 -0.00006 -0.04582 -0.03857 0.00004 115 3PZ 0.07817 -0.28709 0.00002 -0.00005 -0.19185 116 12 H 1S 0.00015 -0.00002 -0.15368 0.01422 -0.00002 117 2S -0.00007 -0.00031 -0.24100 0.02221 -0.00032 118 3PX -0.00022 -0.00001 -0.00446 -0.17458 0.00016 119 3PY 0.00008 -0.00002 0.02848 0.18427 -0.00017 120 3PZ 0.22393 0.28709 -0.00002 0.00000 -0.12395 86 87 88 89 90 V V V V V Eigenvalues -- 2.29655 2.35667 2.35671 2.36699 2.41103 1 1 C 1S 0.00000 -0.01369 0.00754 0.00000 -0.00001 2 2S -0.00016 -0.36940 0.20280 0.00010 0.00001 3 2PX -0.00003 0.03284 0.02324 0.00007 0.00200 4 2PY -0.00001 0.05278 0.10675 0.00018 0.00656 5 2PZ 0.11193 0.00000 0.00006 -0.05159 -0.00007 6 3S 0.00077 1.39489 -0.76618 -0.00091 0.00000 7 3PX 0.00034 0.41965 -0.39618 -0.00073 0.03673 8 3PY -0.00099 -0.37827 -0.33771 -0.00026 0.12153 9 3PZ 0.10031 0.00000 0.00007 -0.04476 -0.00009 10 4XX -0.00002 0.28499 -0.12416 0.00010 -0.07363 11 4YY 0.00000 -0.24457 0.10166 -0.00009 0.07364 12 4ZZ 0.00003 -0.11370 0.06270 -0.00005 -0.00006 13 4XY -0.00017 -0.17067 0.14891 0.00013 -0.12690 14 4XZ 0.12051 -0.00019 -0.00025 0.21149 0.00056 15 4YZ 0.20556 0.00003 -0.00013 -0.06430 -0.00023 16 2 C 1S 0.00000 0.00037 -0.01564 -0.00001 -0.00001 17 2S 0.00011 0.00936 -0.42136 -0.00052 -0.00005 18 2PX -0.00010 -0.12127 0.00127 -0.00010 -0.00664 19 2PY -0.00007 -0.02785 -0.01861 0.00003 -0.00151 20 2PZ 0.01982 0.00002 0.00007 -0.05160 -0.00003 21 3S -0.00036 -0.03569 1.59156 0.00218 0.00008 22 3PX -0.00071 0.48305 0.14232 0.00054 -0.12291 23 3PY 0.00038 0.12574 -0.56617 -0.00098 -0.02880 24 3PZ 0.01781 0.00002 0.00015 -0.04477 -0.00005 25 4XX -0.00006 -0.01637 -0.28646 -0.00038 0.05845 26 4YY 0.00006 0.01514 0.33285 0.00033 -0.05850 27 4ZZ -0.00001 0.00307 -0.12993 -0.00001 -0.00003 28 4XY 0.00014 0.05637 -0.17438 -0.00012 -0.13718 29 4XZ 0.63847 -0.00019 -0.00007 0.05011 0.00025 30 4YZ 0.13861 0.00009 0.00017 -0.21529 -0.00027 31 3 C 1S -0.00002 0.01337 0.00810 0.00001 0.00000 32 2S -0.00004 0.36028 0.21857 0.00054 0.00001 33 2PX 0.00001 0.05538 -0.06572 -0.00009 0.00468 34 2PY -0.00004 -0.03630 0.08429 0.00004 -0.00493 35 2PZ -0.09222 0.00005 0.00006 -0.05159 0.00003 36 3S 0.00132 -1.36063 -0.82549 -0.00232 -0.00058 37 3PX -0.00033 0.18650 0.51263 0.00095 0.08660 38 3PY -0.00023 0.53059 -0.10452 0.00058 -0.09237 39 3PZ -0.08269 0.00012 0.00011 -0.04475 0.00004 40 4XX -0.00001 -0.06549 0.01947 0.00008 0.13203 41 4YY 0.00007 0.02584 -0.04337 -0.00001 -0.13209 42 4ZZ -0.00001 0.11109 0.06727 -0.00001 -0.00004 43 4XY -0.00007 -0.33733 -0.20951 -0.00043 -0.01022 44 4XZ 0.32139 -0.00002 0.00024 -0.16140 0.00034 45 4YZ -0.27656 0.00008 -0.00001 -0.15098 0.00004 46 4 C 1S -0.00001 -0.01371 0.00750 -0.00001 -0.00001 47 2S -0.00006 -0.36951 0.20254 -0.00013 -0.00003 48 2PX -0.00002 -0.03265 -0.02323 -0.00003 0.00205 49 2PY -0.00003 -0.05236 -0.10702 -0.00018 0.00654 50 2PZ -0.11197 0.00005 0.00002 -0.05159 0.00006 51 3S 0.00002 1.39534 -0.76477 0.00102 -0.00011 52 3PX 0.00011 -0.41933 0.39567 -0.00047 0.03680 53 3PY -0.00075 0.37937 0.33727 0.00073 0.12160 54 3PZ -0.10039 0.00005 0.00003 -0.04475 0.00008 55 4XX 0.00016 0.28486 -0.12414 0.00010 0.07350 56 4YY -0.00012 -0.24423 0.10206 -0.00009 -0.07355 57 4ZZ -0.00009 -0.11391 0.06227 0.00002 -0.00004 58 4XY 0.00007 -0.17075 0.14917 0.00011 0.12697 59 4XZ 0.12050 0.00007 0.00018 -0.21147 0.00058 60 4YZ 0.20572 -0.00016 -0.00019 0.06422 -0.00013 61 5 C 1S 0.00000 0.00031 -0.01564 0.00000 -0.00002 62 2S -0.00005 0.00906 -0.42135 -0.00028 -0.00006 63 2PX -0.00005 0.12130 -0.00178 0.00010 -0.00664 64 2PY -0.00005 0.02777 0.01849 0.00001 -0.00153 65 2PZ -0.01971 0.00003 0.00001 -0.05161 0.00004 66 3S 0.00020 -0.03392 1.59149 0.00032 0.00033 67 3PX -0.00084 -0.48307 -0.14345 -0.00019 -0.12291 68 3PY 0.00030 -0.12528 0.56582 -0.00025 -0.02864 69 3PZ -0.01760 0.00003 0.00009 -0.04478 0.00005 70 4XX 0.00008 -0.01585 -0.28635 -0.00036 -0.05838 71 4YY -0.00007 0.01511 0.33275 0.00032 0.05845 72 4ZZ 0.00002 0.00257 -0.12994 -0.00007 -0.00014 73 4XY -0.00006 0.05655 -0.17462 -0.00009 0.13721 74 4XZ 0.63848 -0.00015 0.00008 -0.05005 0.00035 75 4YZ 0.13847 -0.00018 -0.00022 0.21529 -0.00025 76 6 C 1S 0.00002 0.01335 0.00814 0.00000 -0.00001 77 2S 0.00021 0.36015 0.21880 0.00030 -0.00005 78 2PX -0.00001 -0.05573 0.06560 0.00007 0.00464 79 2PY -0.00001 0.03658 -0.08404 -0.00005 -0.00496 80 2PZ 0.09215 0.00000 0.00002 -0.05160 -0.00003 81 3S -0.00195 -1.36000 -0.82659 -0.00028 0.00060 82 3PX -0.00033 -0.18720 -0.51322 -0.00004 0.08654 83 3PY -0.00057 -0.52981 0.10486 0.00032 -0.09234 84 3PZ 0.08255 0.00008 0.00008 -0.04476 -0.00004 85 4XX -0.00003 -0.06556 0.01919 0.00007 -0.13206 86 4YY -0.00003 0.02616 -0.04350 -0.00001 0.13209 87 4ZZ 0.00006 0.11084 0.06767 0.00005 -0.00007 88 4XY -0.00007 -0.33751 -0.20917 -0.00042 0.01008 89 4XZ 0.32137 -0.00018 -0.00006 0.16142 0.00040 90 4YZ -0.27641 0.00000 -0.00026 0.15101 -0.00003 91 7 H 1S 0.00001 -0.21033 0.11539 -0.00004 -0.00003 92 2S 0.00018 0.27182 -0.14916 -0.00014 -0.00007 93 3PX 0.00007 0.25653 -0.01754 0.00018 -0.12592 94 3PY 0.00014 0.10856 0.34558 0.00046 -0.41434 95 3PZ -0.18235 -0.00027 -0.00045 0.41427 0.00091 96 8 H 1S -0.00007 0.00531 -0.23984 -0.00018 0.00001 97 2S -0.00014 -0.00681 0.31008 0.00042 0.00006 98 3PX 0.00006 -0.36271 0.04748 -0.00022 0.42169 99 3PY 0.00001 -0.07903 -0.23938 -0.00027 0.09817 100 3PZ -0.03238 -0.00024 -0.00046 0.41429 0.00049 101 9 H 1S 0.00000 0.20512 0.12445 0.00020 0.00004 102 2S 0.00004 -0.26498 -0.16097 -0.00043 -0.00004 103 3PX 0.00006 0.28392 -0.12425 -0.00002 -0.29582 104 3PY 0.00000 0.00166 0.31821 0.00030 0.31621 105 3PZ 0.15028 -0.00022 -0.00042 0.41422 -0.00041 106 10 H 1S -0.00013 -0.21037 0.11532 0.00002 0.00003 107 2S -0.00004 0.27179 -0.14913 0.00016 0.00003 108 3PX -0.00003 -0.25650 0.01777 -0.00015 -0.12581 109 3PY 0.00011 -0.10884 -0.34546 -0.00049 -0.41440 110 3PZ 0.18247 -0.00027 -0.00040 0.41421 -0.00090 111 11 H 1S 0.00009 0.00521 -0.23986 -0.00025 -0.00005 112 2S 0.00011 -0.00676 0.31006 0.00011 -0.00002 113 3PX 0.00024 0.36275 -0.04727 0.00020 0.42169 114 3PY 0.00003 0.07883 0.23941 0.00030 0.09811 115 3PZ 0.03206 -0.00027 -0.00040 0.41429 -0.00049 116 12 H 1S 0.00009 0.20506 0.12452 0.00025 -0.00004 117 2S -0.00015 -0.26502 -0.16095 -0.00013 0.00000 118 3PX -0.00009 -0.28386 0.12453 -0.00001 -0.29588 119 3PY 0.00006 -0.00190 -0.31822 -0.00034 0.31611 120 3PZ -0.15007 -0.00024 -0.00041 0.41427 0.00041 91 92 93 94 95 V V V V V Eigenvalues -- 2.41494 2.41497 2.44331 2.44332 2.49462 1 1 C 1S 0.00000 0.00003 -0.01976 -0.04667 0.05742 2 2S -0.00009 0.00010 -0.05399 -0.12735 0.08544 3 2PX 0.00001 -0.00010 -0.06575 0.11975 -0.21004 4 2PY 0.00004 -0.00005 -0.33481 0.11447 0.21180 5 2PZ -0.01560 -0.03046 0.00000 0.00000 0.00000 6 3S 0.00066 -0.00159 0.97430 2.29628 -1.79983 7 3PX 0.00045 -0.00072 -0.54353 0.42402 -0.98568 8 3PY 0.00020 -0.00070 -2.03655 0.80605 0.49555 9 3PZ -0.02311 -0.04514 0.00004 -0.00003 0.00001 10 4XX 0.00011 0.00003 -0.17613 0.17546 -0.05669 11 4YY -0.00012 -0.00022 0.32961 0.18682 -0.42877 12 4ZZ -0.00001 0.00019 -0.14981 -0.35380 0.47819 13 4XY 0.00011 0.00008 -0.33468 0.22988 0.13610 14 4XZ 0.11313 0.34261 -0.00002 0.00016 -0.00008 15 4YZ -0.21261 -0.01244 -0.00005 0.00014 0.00011 16 2 C 1S 0.00001 -0.00001 -0.05032 -0.00611 0.00141 17 2S 0.00011 -0.00007 -0.13738 -0.01676 0.00208 18 2PX 0.00004 -0.00020 -0.02403 0.35899 -0.26713 19 2PY 0.00002 -0.00006 -0.09558 0.07256 -0.05563 20 2PZ -0.03422 -0.00164 -0.00001 0.00000 0.00000 21 3S -0.00096 0.00065 2.47628 0.30342 -0.04471 22 3PX 0.00025 -0.00084 -0.22943 2.21781 -0.35696 23 3PY 0.00036 -0.00048 -0.24321 0.49343 -0.05609 24 3PZ -0.05070 -0.00243 0.00011 0.00004 -0.00001 25 4XX -0.00004 -0.00020 0.28466 0.21903 -0.17966 26 4YY -0.00002 0.00023 0.10599 -0.17144 0.16773 27 4ZZ 0.00006 -0.00004 -0.38147 -0.04638 0.01182 28 4XY 0.00009 0.00045 0.11597 -0.41857 0.40151 29 4XZ 0.07528 0.19085 -0.00010 0.00032 -0.00006 30 4YZ -0.36448 0.02580 -0.00012 0.00009 0.00006 31 3 C 1S 0.00001 -0.00003 -0.03054 0.04045 -0.05875 32 2S -0.00008 0.00001 -0.08332 0.11042 -0.08728 33 2PX 0.00000 -0.00008 0.16258 0.20304 -0.10666 34 2PY 0.00003 -0.00001 -0.25153 -0.11378 -0.27937 35 2PZ -0.01862 0.02874 0.00001 -0.00001 -0.00002 36 3S 0.00018 0.00087 1.50116 -1.99239 1.84037 37 3PX -0.00045 -0.00037 1.16700 1.04935 -0.69475 38 3PY 0.00002 0.00042 -1.41146 -0.90439 -0.88578 39 3PZ -0.02756 0.04259 -0.00006 0.00013 -0.00010 40 4XX -0.00012 -0.00009 -0.21702 -0.39917 0.05560 41 4YY 0.00007 0.00025 0.45402 0.08509 0.44118 42 4ZZ 0.00005 -0.00016 -0.23152 0.30664 -0.48926 43 4XY 0.00010 -0.00012 -0.06172 0.13436 -0.09056 44 4XZ -0.03737 0.29963 -0.00017 0.00006 0.00000 45 4YZ -0.25567 0.13790 0.00008 0.00011 -0.00002 46 4 C 1S 0.00001 -0.00001 0.01986 0.04663 0.05737 47 2S 0.00011 -0.00010 0.05419 0.12727 0.08529 48 2PX 0.00006 -0.00004 -0.06568 0.11962 0.21017 49 2PY 0.00010 -0.00012 -0.33498 0.11417 -0.21104 50 2PZ 0.01569 0.03043 0.00000 0.00000 0.00000 51 3S -0.00092 0.00110 -0.97519 -2.29599 -1.79724 52 3PX 0.00063 -0.00038 -0.54234 0.42359 0.98582 53 3PY 0.00026 -0.00077 -2.03693 0.80629 -0.49267 54 3PZ 0.02323 0.04509 -0.00004 0.00002 -0.00002 55 4XX -0.00020 0.00001 0.17612 -0.17519 -0.05688 56 4YY 0.00016 0.00006 -0.33022 -0.18684 -0.42824 57 4ZZ 0.00005 -0.00008 0.15057 0.35350 0.47778 58 4XY -0.00023 -0.00005 0.33469 -0.22941 0.13583 59 4XZ 0.11340 0.34253 -0.00001 0.00019 -0.00004 60 4YZ -0.21265 -0.01232 -0.00003 0.00014 -0.00012 61 5 C 1S -0.00003 0.00001 0.05030 0.00623 0.00134 62 2S -0.00013 0.00006 0.13735 0.01698 0.00195 63 2PX 0.00001 -0.00009 -0.02371 0.35908 0.26707 64 2PY 0.00010 -0.00003 -0.09548 0.07245 0.05575 65 2PZ 0.03422 0.00174 0.00002 0.00000 0.00000 66 3S 0.00152 -0.00062 -2.47612 -0.30441 -0.04127 67 3PX 0.00021 -0.00074 -0.22972 2.21812 0.35673 68 3PY 0.00073 -0.00044 -0.24307 0.49210 0.05647 69 3PZ 0.05070 0.00257 -0.00010 -0.00004 -0.00002 70 4XX 0.00015 0.00011 -0.28478 -0.21962 -0.17905 71 4YY 0.00004 -0.00015 -0.10578 0.17137 0.16768 72 4ZZ -0.00017 0.00004 0.38136 0.04719 0.01111 73 4XY -0.00008 -0.00029 -0.11550 0.41850 0.40166 74 4XZ 0.07515 0.19091 -0.00010 0.00036 -0.00002 75 4YZ -0.36448 0.02547 -0.00010 0.00009 -0.00010 76 6 C 1S 0.00000 0.00001 0.03045 -0.04052 -0.05879 77 2S 0.00007 0.00001 0.08316 -0.11057 -0.08742 78 2PX -0.00008 -0.00005 0.16251 0.20330 0.10617 79 2PY 0.00004 0.00007 -0.25130 -0.11391 0.28001 80 2PZ 0.01854 -0.02878 -0.00001 0.00001 -0.00002 81 3S -0.00048 -0.00041 -1.50043 1.99311 1.84271 82 3PX -0.00063 -0.00011 1.16778 1.04990 0.69323 83 3PY -0.00010 0.00065 -1.41074 -0.90368 0.88837 84 3PZ 0.02745 -0.04266 0.00006 -0.00011 -0.00006 85 4XX -0.00001 0.00008 0.21698 0.39971 0.05531 86 4YY -0.00001 -0.00011 -0.45347 -0.08522 0.44175 87 4ZZ 0.00002 0.00005 0.23088 -0.30715 -0.48962 88 4XY -0.00005 0.00003 0.06151 -0.13456 -0.09070 89 4XZ -0.03717 0.29966 -0.00018 0.00008 -0.00011 90 4YZ -0.25555 0.13807 0.00008 0.00013 -0.00002 91 7 H 1S 0.00000 0.00007 -0.07724 -0.18184 0.02691 92 2S 0.00009 -0.00011 -0.00362 -0.00809 -0.37492 93 3PX 0.00011 0.00025 0.09117 -0.08591 -0.09394 94 3PY 0.00021 0.00076 0.36121 -0.13861 0.15068 95 3PZ 0.25046 0.48818 0.00004 0.00018 -0.00012 96 8 H 1S 0.00005 -0.00002 -0.19608 -0.02408 0.00074 97 2S -0.00006 0.00007 -0.00868 -0.00116 -0.00907 98 3PX -0.00039 -0.00045 0.03736 -0.39207 -0.22092 99 3PY -0.00006 -0.00013 0.05509 -0.08564 -0.04813 100 3PZ 0.54811 0.02669 0.00012 -0.00002 -0.00007 101 9 H 1S 0.00003 -0.00007 -0.11885 0.15782 -0.02744 102 2S 0.00009 -0.00003 -0.00525 0.00710 0.38370 103 3PX 0.00023 0.00054 -0.20040 -0.19286 -0.02525 104 3PY -0.00034 -0.00046 0.25433 0.15297 -0.17330 105 3PZ 0.29760 -0.46102 0.00013 -0.00020 0.00007 106 10 H 1S 0.00001 -0.00008 0.07720 0.18186 0.02680 107 2S -0.00015 0.00001 0.00339 0.00817 -0.37472 108 3PX 0.00014 0.00021 0.09096 -0.08605 0.09376 109 3PY 0.00029 0.00068 0.36097 -0.13929 -0.15117 110 3PZ -0.25091 -0.48800 -0.00001 -0.00016 0.00002 111 11 H 1S -0.00005 0.00001 0.19608 0.02403 0.00052 112 2S 0.00018 -0.00006 0.00872 0.00089 -0.00895 113 3PX -0.00042 -0.00032 0.03811 -0.39200 0.22095 114 3PY -0.00008 -0.00009 0.05525 -0.08550 0.04814 115 3PZ -0.54809 -0.02724 -0.00013 0.00000 -0.00009 116 12 H 1S -0.00003 0.00009 0.11889 -0.15779 -0.02753 117 2S -0.00016 0.00013 0.00545 -0.00692 0.38389 118 3PX 0.00019 0.00047 -0.20078 -0.19249 0.02565 119 3PY -0.00028 -0.00044 0.25459 0.15248 0.17292 120 3PZ -0.29721 0.46125 -0.00009 0.00017 -0.00007 96 97 98 99 100 V V V V V Eigenvalues -- 2.49465 2.52597 2.59338 2.60037 2.60038 1 1 C 1S 0.03469 0.05850 0.00003 -0.00001 0.00002 2 2S 0.05150 0.59941 0.00032 0.00002 0.00001 3 2PX -0.21972 -0.22583 -0.06670 -0.00015 -0.00022 4 2PY -0.17696 0.06876 -0.21960 -0.00064 -0.00056 5 2PZ 0.00000 0.00000 0.00000 -0.00377 -0.00311 6 3S -1.08640 -5.62056 -0.00102 0.00018 -0.00045 7 3PX -0.71826 -3.20523 -1.14299 -0.00299 -0.00297 8 3PY -0.10278 0.97551 -3.75846 -0.01004 -0.00881 9 3PZ 0.00004 0.00005 0.00012 0.05381 0.04513 10 4XX -0.28701 -0.25124 -0.19134 -0.00057 -0.00054 11 4YY -0.00635 -0.07718 0.19134 0.00058 0.00040 12 4ZZ 0.28889 0.30834 0.00008 -0.00002 0.00015 13 4XY -0.35354 0.06744 -0.32983 -0.00089 -0.00087 14 4XZ 0.00017 -0.00003 0.00178 -0.35380 -0.33004 15 4YZ 0.00007 -0.00006 -0.00036 0.16721 0.02986 16 2 C 1S -0.06706 -0.05849 -0.00003 0.00000 -0.00002 17 2S -0.09954 -0.59938 -0.00029 -0.00001 -0.00001 18 2PX 0.06450 0.05363 -0.22353 -0.00054 -0.00054 19 2PY -0.29993 -0.22990 -0.05198 -0.00014 -0.00019 20 2PZ 0.00002 0.00003 0.00000 -0.00089 0.00482 21 3S 2.10108 5.62056 0.00062 0.00017 0.00065 22 3PX 0.28222 0.76089 -3.82626 -0.01007 -0.00889 23 3PY -1.23813 -3.26278 -0.89127 -0.00245 -0.00243 24 3PZ 0.00009 0.00022 -0.00005 0.01218 -0.06917 25 4XX 0.37344 0.07022 -0.15186 -0.00036 -0.00026 26 4YY 0.19360 0.25818 0.15189 0.00040 0.00038 27 4ZZ -0.55846 -0.30830 -0.00012 -0.00004 -0.00013 28 4XY 0.06108 -0.05355 0.35612 0.00092 0.00090 29 4XZ 0.00005 -0.00001 0.00012 -0.10429 0.09813 30 4YZ 0.00006 -0.00014 0.00100 0.06587 -0.48786 31 3 C 1S 0.03237 0.05850 0.00003 0.00001 0.00000 32 2S 0.04809 0.59940 0.00024 0.00000 0.00000 33 2PX 0.27153 0.17246 -0.15684 -0.00040 -0.00029 34 2PY -0.07357 0.16123 0.16754 0.00047 0.00034 35 2PZ 0.00001 0.00003 0.00000 0.00457 -0.00171 36 3S -1.01494 -5.62063 -0.00021 -0.00038 -0.00010 37 3PX 0.66340 2.44733 -2.68372 -0.00699 -0.00611 38 3PY 0.18779 2.28821 2.86888 0.00775 0.00662 39 3PZ 0.00007 0.00030 -0.00006 -0.06599 0.02404 40 4XX -0.47349 -0.17125 0.34303 0.00093 0.00068 41 4YY 0.19980 -0.15719 -0.34304 -0.00093 -0.00074 42 4ZZ 0.26964 0.30835 0.00012 0.00001 0.00006 43 4XY 0.08404 -0.12076 -0.02641 0.00002 -0.00006 44 4XZ -0.00013 -0.00009 0.00061 -0.32587 0.18306 45 4YZ 0.00002 -0.00013 0.00062 -0.34627 0.05767 46 4 C 1S 0.03476 -0.05851 -0.00003 -0.00001 0.00002 47 2S 0.05162 -0.59945 -0.00027 -0.00001 0.00001 48 2PX 0.21996 -0.22594 0.06676 0.00019 0.00024 49 2PY 0.17738 0.06850 0.21958 0.00063 0.00055 50 2PZ 0.00000 0.00000 0.00001 -0.00372 -0.00317 51 3S -1.08942 5.62088 0.00036 0.00018 -0.00055 52 3PX 0.71919 -3.20634 1.14126 0.00295 0.00296 53 3PY 0.10431 0.97244 3.75895 0.01009 0.00874 54 3PZ 0.00002 -0.00001 0.00011 0.05380 0.04513 55 4XX -0.28715 0.25140 -0.19114 -0.00054 -0.00050 56 4YY -0.00669 0.07708 0.19118 0.00058 0.00040 57 4ZZ 0.28950 -0.30841 -0.00014 -0.00004 0.00012 58 4XY -0.35398 -0.06722 -0.32996 -0.00091 -0.00086 59 4XZ -0.00018 -0.00001 -0.00179 0.35368 0.33043 60 4YZ 0.00001 -0.00007 0.00036 -0.16671 -0.02959 61 5 C 1S -0.06706 0.05850 0.00003 -0.00001 -0.00002 62 2S -0.09951 0.59939 0.00030 0.00001 -0.00003 63 2PX -0.06362 0.05335 0.22352 0.00054 0.00055 64 2PY 0.30012 -0.22998 0.05203 0.00016 0.00015 65 2PZ 0.00002 -0.00003 0.00000 -0.00080 0.00483 66 3S 2.10088 -5.62077 -0.00086 0.00013 0.00061 67 3PX -0.27896 0.75771 3.82671 0.01014 0.00890 68 3PY 1.23871 -3.26361 0.88952 0.00242 0.00248 69 3PZ 0.00006 -0.00018 -0.00006 0.01219 -0.06917 70 4XX 0.37325 -0.07012 -0.15170 -0.00036 -0.00027 71 4YY 0.19379 -0.25831 0.15168 0.00040 0.00041 72 4ZZ -0.55846 0.30833 0.00011 -0.00004 -0.00015 73 4XY 0.06156 0.05328 0.35623 0.00095 0.00090 74 4XZ -0.00008 0.00000 -0.00013 0.10412 -0.09760 75 4YZ 0.00005 -0.00016 -0.00100 -0.06553 0.48805 76 6 C 1S 0.03230 -0.05850 -0.00003 0.00001 0.00000 77 2S 0.04789 -0.59940 -0.00034 0.00000 0.00000 78 2PX -0.27113 0.17228 0.15680 0.00043 0.00029 79 2PY 0.07335 0.16140 -0.16759 -0.00045 -0.00035 80 2PZ 0.00001 -0.00003 0.00000 0.00461 -0.00163 81 3S -1.01114 5.62051 0.00124 -0.00029 -0.00016 82 3PX -0.66172 2.44511 2.68510 0.00702 0.00616 83 3PY -0.18835 2.29050 -2.86768 -0.00776 -0.00670 84 3PZ 0.00005 -0.00025 -0.00006 -0.06599 0.02403 85 4XX -0.47301 0.17103 0.34307 0.00091 0.00072 86 4YY 0.19986 0.15738 -0.34305 -0.00096 -0.00075 87 4ZZ 0.26897 -0.30832 -0.00011 0.00006 0.00004 88 4XY 0.08369 0.12077 -0.02616 0.00000 -0.00005 89 4XZ 0.00011 -0.00009 -0.00063 0.32561 -0.18263 90 4YZ 0.00008 -0.00014 -0.00060 0.34676 -0.05754 91 7 H 1S 0.01612 -0.02747 0.00001 0.00000 -0.00001 92 2S -0.22675 -0.92244 -0.00028 0.00001 -0.00008 93 3PX -0.13370 -0.27037 0.11098 0.00028 0.00022 94 3PY -0.16191 0.08202 0.36552 0.00095 0.00084 95 3PZ 0.00012 0.00004 0.00179 -0.39730 -0.33303 96 8 H 1S -0.03130 0.02749 -0.00006 0.00000 0.00000 97 2S 0.43793 0.92237 0.00019 0.00003 0.00010 98 3PX 0.03056 0.06398 0.37212 0.00096 0.00085 99 3PY -0.15318 -0.27519 0.08660 0.00022 0.00019 100 3PZ -0.00011 0.00004 -0.00093 -0.09008 0.51050 101 9 H 1S 0.01519 -0.02746 0.00005 0.00000 0.00000 102 2S -0.21128 -0.92245 -0.00017 -0.00004 -0.00002 103 3PX 0.19037 0.20627 0.26101 0.00064 0.00061 104 3PY -0.09323 0.19309 -0.27892 -0.00075 -0.00062 105 3PZ 0.00005 0.00009 -0.00086 0.48705 -0.17760 106 10 H 1S 0.01630 0.02745 -0.00008 0.00001 0.00000 107 2S -0.22688 0.92250 0.00015 0.00002 -0.00009 108 3PX 0.13362 -0.27034 -0.11101 -0.00028 -0.00022 109 3PY 0.16162 0.08218 -0.36550 -0.00095 -0.00083 110 3PZ 0.00018 0.00000 0.00179 -0.39707 -0.33330 111 11 H 1S -0.03131 -0.02748 0.00003 0.00000 0.00001 112 2S 0.43788 -0.92240 -0.00025 0.00002 0.00011 113 3PX -0.03118 0.06415 -0.37211 -0.00097 -0.00085 114 3PY 0.15301 -0.27517 -0.08665 -0.00021 -0.00019 115 3PZ 0.00003 -0.00001 -0.00093 -0.08976 0.51056 116 12 H 1S 0.01499 0.02748 -0.00005 -0.00001 0.00000 117 2S -0.21104 0.92242 0.00027 -0.00003 -0.00003 118 3PX -0.19053 0.20637 -0.26098 -0.00065 -0.00062 119 3PY 0.09344 0.19297 0.27895 0.00075 0.00063 120 3PZ 0.00012 -0.00004 -0.00086 0.48717 -0.17724 101 102 103 104 105 V V V V V Eigenvalues -- 2.65789 2.77196 2.81148 2.81151 3.04930 1 1 C 1S -0.00001 0.00000 0.03061 -0.06738 -0.00315 2 2S -0.00016 0.00002 0.06646 -0.14645 -0.10797 3 2PX -0.00009 -0.00001 -0.04507 -0.12814 -0.00165 4 2PY -0.00005 0.00001 -0.29392 -0.10067 0.25774 5 2PZ 0.00002 0.04168 0.00002 0.00002 -0.00001 6 3S 0.00069 0.00009 -1.03184 2.27423 0.30408 7 3PX 0.00002 0.00005 -0.47760 0.67655 -0.19655 8 3PY -0.00127 0.00001 -0.36273 -0.43651 -0.51335 9 3PZ 0.00014 -0.11403 0.00002 0.00000 0.00001 10 4XX -0.00008 0.00001 0.09206 -0.05836 0.28112 11 4YY 0.00008 0.00003 -0.24371 0.39263 -0.34556 12 4ZZ -0.00001 -0.00005 0.19415 -0.42751 -0.00850 13 4XY -0.00009 -0.00005 0.00585 0.23604 0.57279 14 4XZ -0.16143 0.38838 0.00006 0.00002 -0.00002 15 4YZ -0.52960 -0.11848 -0.00007 0.00003 -0.00001 16 2 C 1S 0.00001 0.00001 -0.07366 0.00724 -0.00809 17 2S 0.00008 0.00002 -0.16006 0.01563 -0.27182 18 2PX -0.00001 -0.00001 0.00756 0.31554 -0.01298 19 2PY -0.00003 -0.00003 0.10645 0.06325 0.19433 20 2PZ -0.00002 -0.04169 0.00001 0.00001 -0.00003 21 3S -0.00040 -0.00020 2.48562 -0.24282 0.77310 22 3PX -0.00114 -0.00004 0.24281 0.49862 -0.08988 23 3PY -0.00005 0.00012 -0.81235 0.20111 0.07519 24 3PZ -0.00010 0.11403 0.00010 0.00000 0.00004 25 4XX -0.00010 -0.00003 0.47336 -0.09391 -0.01171 26 4YY 0.00009 0.00004 -0.10799 0.05826 -0.14989 27 4ZZ 0.00001 0.00003 -0.46733 0.04583 -0.02232 28 4XY 0.00018 0.00001 0.17867 0.09418 -0.05760 29 4XZ -0.53927 -0.09249 -0.00002 0.00014 -0.00002 30 4YZ -0.12577 0.39538 0.00002 0.00001 0.00006 31 3 C 1S 0.00001 0.00000 0.04305 0.06020 -0.00485 32 2S 0.00008 0.00003 0.09357 0.13076 -0.16359 33 2PX -0.00014 -0.00003 0.13606 -0.18936 -0.06190 34 2PY 0.00010 -0.00002 -0.23269 0.08039 0.23559 35 2PZ 0.00004 0.04168 0.00001 -0.00001 0.00002 36 3S -0.00033 0.00016 -1.45363 -2.03043 0.46355 37 3PX -0.00079 -0.00005 0.65808 0.29278 0.36873 38 3PY 0.00112 -0.00004 0.02093 0.69892 -0.30951 39 3PZ 0.00008 -0.11403 0.00007 0.00008 -0.00002 40 4XX 0.00008 0.00003 -0.00706 -0.19359 0.45966 41 4YY -0.00009 0.00007 -0.20666 -0.10482 -0.55723 42 4ZZ 0.00000 -0.00008 0.27317 0.38188 -0.01337 43 4XY 0.00000 0.00002 0.21502 0.31463 -0.06692 44 4XZ -0.37825 -0.29681 -0.00009 0.00007 0.00000 45 4YZ 0.40433 -0.27711 0.00004 -0.00006 -0.00005 46 4 C 1S -0.00001 0.00000 0.03056 -0.06740 0.00319 47 2S -0.00016 0.00000 0.06649 -0.14640 0.10768 48 2PX 0.00008 0.00001 0.04500 0.12810 -0.00133 49 2PY 0.00006 -0.00003 0.29395 0.10068 0.25746 50 2PZ -0.00003 -0.04168 0.00002 0.00001 0.00000 51 3S 0.00076 -0.00011 -1.03260 2.27359 -0.30481 52 3PX -0.00003 0.00006 0.47764 -0.67666 -0.19594 53 3PY 0.00125 -0.00003 0.36307 0.43575 -0.51356 54 3PZ -0.00008 0.11403 0.00002 0.00001 0.00000 55 4XX -0.00008 0.00003 0.09194 -0.05852 -0.28075 56 4YY 0.00011 -0.00004 -0.24377 0.39270 0.34508 57 4ZZ -0.00002 0.00003 0.19396 -0.42758 0.00882 58 4XY -0.00011 0.00003 0.00597 0.23591 -0.57306 59 4XZ 0.16086 0.38868 -0.00004 -0.00004 -0.00001 60 4YZ 0.52979 -0.11758 0.00003 -0.00004 0.00000 61 5 C 1S 0.00001 0.00000 -0.07367 0.00718 0.00809 62 2S 0.00008 0.00000 -0.16006 0.01566 0.27187 63 2PX -0.00001 0.00002 -0.00754 -0.31558 -0.01259 64 2PY 0.00004 -0.00005 -0.10643 -0.06315 0.19447 65 2PZ 0.00003 0.04169 0.00001 0.00001 0.00003 66 3S -0.00036 0.00007 2.48553 -0.24343 -0.77300 67 3PX 0.00111 0.00000 -0.24201 -0.49874 -0.08976 68 3PY 0.00005 0.00004 0.81255 -0.20090 0.07531 69 3PZ 0.00011 -0.11403 0.00009 0.00000 -0.00006 70 4XX -0.00007 0.00000 0.47343 -0.09391 0.01175 71 4YY 0.00007 0.00000 -0.10808 0.05809 0.14988 72 4ZZ 0.00001 -0.00002 -0.46735 0.04560 0.02227 73 4XY 0.00014 -0.00003 0.17853 0.09423 0.05770 74 4XZ 0.53942 -0.09157 0.00002 -0.00018 -0.00003 75 4YZ 0.12517 0.39561 -0.00002 0.00001 0.00007 76 6 C 1S 0.00001 0.00000 0.04309 0.06017 0.00481 77 2S 0.00008 -0.00003 0.09354 0.13080 0.16385 78 2PX 0.00012 -0.00005 -0.13611 0.18939 -0.06185 79 2PY -0.00009 -0.00006 0.23264 -0.08035 0.23601 80 2PZ -0.00001 -0.04168 0.00001 -0.00001 -0.00002 81 3S -0.00036 0.00003 -1.45292 -2.03119 -0.46290 82 3PX 0.00072 0.00001 -0.65778 -0.29239 0.36911 83 3PY -0.00105 0.00000 -0.02132 -0.69950 -0.30910 84 3PZ -0.00013 0.11403 0.00007 0.00008 0.00003 85 4XX 0.00008 0.00001 -0.00706 -0.19383 -0.45970 86 4YY -0.00008 -0.00003 -0.20650 -0.10471 0.55737 87 4ZZ 0.00001 0.00002 0.27334 0.38178 0.01309 88 4XY 0.00001 -0.00001 0.21510 0.31459 0.06646 89 4XZ 0.37870 -0.29616 0.00009 -0.00012 -0.00002 90 4YZ -0.40391 -0.27779 -0.00009 0.00006 -0.00004 91 7 H 1S 0.00001 0.00000 0.02082 -0.04599 -0.01802 92 2S 0.00007 0.00000 0.00641 -0.01427 -0.05157 93 3PX 0.00001 -0.00002 0.19501 -0.15084 0.12687 94 3PY 0.00016 -0.00004 0.31803 0.21723 0.41922 95 3PZ -0.00048 0.35205 0.00003 0.00002 0.00000 96 8 H 1S 0.00000 -0.00001 -0.05024 0.00487 -0.04521 97 2S -0.00004 -0.00002 -0.01557 0.00149 -0.12907 98 3PX -0.00003 -0.00001 -0.08908 -0.37931 0.05450 99 3PY -0.00003 -0.00002 0.21205 -0.11102 0.01404 100 3PZ 0.00023 -0.35205 -0.00005 0.00001 -0.00004 101 9 H 1S 0.00000 0.00000 0.02940 0.04104 -0.02727 102 2S -0.00003 0.00001 0.00911 0.01275 -0.07803 103 3PX 0.00017 0.00000 -0.31718 0.02230 -0.26033 104 3PY -0.00021 -0.00003 0.14489 -0.29498 0.27926 105 3PZ -0.00007 0.35207 -0.00001 -0.00004 0.00002 106 10 H 1S 0.00000 -0.00001 0.02090 -0.04596 0.01789 107 2S 0.00007 -0.00002 0.00645 -0.01428 0.05135 108 3PX 0.00002 0.00001 -0.19508 0.15090 0.12701 109 3PY -0.00007 -0.00003 -0.31811 -0.21702 0.41920 110 3PZ 0.00006 -0.35208 0.00001 0.00000 0.00000 111 11 H 1S -0.00001 0.00000 -0.05023 0.00496 0.04522 112 2S -0.00004 -0.00001 -0.01556 0.00159 0.12910 113 3PX -0.00005 -0.00001 0.08885 0.37932 0.05443 114 3PY 0.00001 -0.00005 -0.21210 0.11107 0.01402 115 3PZ -0.00033 0.35207 -0.00003 0.00002 0.00005 116 12 H 1S 0.00000 -0.00001 0.02934 0.04108 0.02737 117 2S -0.00003 -0.00002 0.00907 0.01275 0.07822 118 3PX -0.00011 -0.00004 0.31706 -0.02244 -0.26025 119 3PY 0.00014 -0.00005 -0.14481 0.29516 0.27931 120 3PZ 0.00048 -0.35206 -0.00003 -0.00005 -0.00003 106 107 108 109 110 V V V V V Eigenvalues -- 3.04933 3.19265 3.23527 3.24815 3.24816 1 1 C 1S -0.00746 -0.12214 -0.02901 -0.01518 0.02461 2 2S -0.25134 -0.26805 0.25120 0.16661 -0.27023 3 2PX -0.20092 -0.00033 -0.28321 -0.20129 0.37799 4 2PY -0.04910 0.00014 0.08603 0.14370 -0.06403 5 2PZ 0.00000 0.00002 0.00002 0.00001 -0.00002 6 3S 0.71350 6.88563 0.26956 0.14632 -0.23745 7 3PX -0.01556 3.49632 -0.17062 -0.18737 0.32298 8 3PY 0.25069 -1.06352 0.05215 0.08730 -0.07934 9 3PZ 0.00001 -0.00006 0.00002 0.00001 -0.00002 10 4XX -0.24544 0.01874 0.27709 0.23776 -0.34828 11 4YY 0.09584 0.45291 -0.14548 -0.13147 0.17587 12 4ZZ -0.02054 -0.57026 -0.16482 -0.10261 0.16642 13 4XY -0.21777 0.16817 -0.16344 -0.10090 0.22823 14 4XZ 0.00001 -0.00005 -0.00006 -0.00002 0.00007 15 4YZ 0.00003 -0.00007 0.00002 0.00000 -0.00002 16 2 C 1S -0.00094 0.12214 -0.02900 -0.02891 -0.00086 17 2S -0.03245 0.26791 0.25115 0.31732 0.00941 18 2PX -0.26426 0.00004 -0.06719 -0.10386 0.08719 19 2PY -0.03779 -0.00031 0.28817 0.43442 0.03394 20 2PZ -0.00001 -0.00004 0.00000 -0.00001 0.00000 21 3S 0.09180 -6.88567 0.26914 0.27890 0.00840 22 3PX 0.57457 -0.82941 -0.04026 -0.08953 0.03075 23 3PY 0.14537 3.55905 0.17399 0.37966 0.01903 24 3PZ 0.00001 -0.00024 -0.00002 -0.00001 0.00000 25 4XX -0.28541 -0.47038 -0.16241 -0.24453 0.00826 26 4YY 0.26619 -0.00135 0.29390 0.44695 -0.00221 27 4ZZ -0.00252 0.57028 -0.16476 -0.19546 -0.00580 28 4XY 0.65891 -0.13336 -0.12960 -0.19538 -0.04220 29 4XZ -0.00001 -0.00005 0.00000 0.00000 0.00001 30 4YZ 0.00001 0.00005 -0.00001 0.00000 0.00001 31 3 C 1S 0.00650 -0.12214 -0.02899 -0.01372 -0.02548 32 2S 0.21927 -0.26802 0.25093 0.15065 0.27967 33 2PX -0.22303 0.00018 0.21579 0.09919 0.31731 34 2PY 0.01107 0.00033 0.20202 0.20457 0.23666 35 2PZ -0.00003 -0.00002 0.00002 0.00002 0.00003 36 3S -0.62240 6.88561 0.26932 0.13257 0.24558 37 3PX 0.18836 -2.66906 0.13022 0.11470 0.26198 38 3PY -0.31301 -2.49623 0.12144 0.14858 0.22276 39 3PZ 0.00003 -0.00034 0.00003 0.00002 0.00003 40 4XX 0.44863 0.21855 0.08268 0.09122 0.09509 41 4YY -0.31822 0.25311 0.04876 0.00493 0.08330 42 4ZZ 0.01782 -0.57026 -0.16465 -0.09280 -0.17222 43 4XY 0.00760 -0.30121 0.29262 0.20822 0.39194 44 4XZ 0.00007 0.00010 0.00004 0.00002 0.00004 45 4YZ 0.00001 0.00005 0.00004 0.00001 0.00005 46 4 C 1S 0.00745 0.12214 -0.02897 0.01519 -0.02464 47 2S 0.25146 0.26803 0.25086 -0.16682 0.27043 48 2PX -0.20121 -0.00034 0.28275 -0.20172 0.37812 49 2PY -0.04941 0.00020 -0.08584 0.14377 -0.06401 50 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 51 3S -0.71333 -6.88568 0.26885 -0.14667 0.23755 52 3PX -0.01583 3.49704 0.17042 -0.18770 0.32301 53 3PY 0.25065 -1.06126 -0.05200 0.08742 -0.07928 54 3PZ 0.00000 0.00002 -0.00001 0.00000 -0.00001 55 4XX 0.24533 -0.01862 0.27670 -0.23815 0.34852 56 4YY -0.09569 -0.45304 -0.14533 0.13169 -0.17603 57 4ZZ 0.02043 0.57027 -0.16456 0.10273 -0.16654 58 4XY 0.21797 -0.16795 -0.16306 0.10100 -0.22817 59 4XZ 0.00001 -0.00003 -0.00002 0.00002 0.00000 60 4YZ 0.00001 -0.00007 0.00000 0.00000 0.00000 61 5 C 1S 0.00099 -0.12213 -0.02899 0.02892 0.00082 62 2S 0.03212 -0.26792 0.25098 -0.31745 -0.00906 63 2PX -0.26411 0.00009 0.06698 -0.10385 0.08735 64 2PY -0.03818 -0.00027 -0.28801 0.43459 0.03331 65 2PZ 0.00001 0.00006 0.00001 -0.00002 0.00000 66 3S -0.09247 6.88571 0.26939 -0.27904 -0.00781 67 3PX 0.57473 -0.82712 0.04008 -0.08932 0.03080 68 3PY 0.14473 3.55961 -0.17363 0.37979 0.01854 69 3PZ -0.00001 0.00021 0.00000 -0.00001 0.00000 70 4XX 0.28490 0.47051 -0.16227 0.24469 -0.00856 71 4YY -0.26581 0.00122 0.29369 -0.44719 0.00278 72 4ZZ 0.00284 -0.57027 -0.16469 0.19554 0.00556 73 4XY -0.65914 0.13312 -0.12946 0.19522 0.04196 74 4XZ -0.00001 -0.00005 0.00002 -0.00002 0.00000 75 4YZ 0.00001 0.00004 -0.00006 0.00007 0.00002 76 6 C 1S -0.00652 0.12214 -0.02900 0.01374 0.02545 77 2S -0.21909 0.26801 0.25113 -0.15071 -0.27947 78 2PX -0.22262 0.00022 -0.21601 0.09906 0.31718 79 2PY 0.01099 0.00030 -0.20219 0.20451 0.23660 80 2PZ 0.00003 0.00005 0.00000 0.00000 0.00000 81 3S 0.62288 -6.88565 0.26913 -0.13250 -0.24548 82 3PX 0.18869 -2.66744 -0.13052 0.11461 0.26182 83 3PY -0.31275 -2.49796 -0.12179 0.14846 0.22290 84 3PZ -0.00004 0.00030 0.00000 -0.00001 0.00000 85 4XX -0.44852 -0.21879 0.08262 -0.09113 -0.09486 86 4YY 0.31819 -0.25287 0.04890 -0.00498 -0.08346 87 4ZZ -0.01802 0.57027 -0.16474 0.09285 0.17210 88 4XY -0.00797 0.30121 0.29292 -0.20820 -0.39180 89 4XZ 0.00006 0.00009 0.00003 -0.00001 -0.00002 90 4YZ 0.00003 0.00003 0.00003 -0.00002 -0.00002 91 7 H 1S -0.04194 0.01980 -0.32111 -0.24800 0.40232 92 2S -0.11973 0.60477 -0.28401 -0.23847 0.38692 93 3PX -0.05594 -0.24796 -0.54713 -0.41560 0.65586 94 3PY -0.17947 0.07557 0.16621 0.09688 -0.21757 95 3PZ 0.00000 -0.00002 0.00002 0.00003 -0.00003 96 8 H 1S -0.00547 -0.01978 -0.32101 -0.47251 -0.01405 97 2S -0.01547 -0.60470 -0.28398 -0.45444 -0.01351 98 3PX -0.46103 0.05886 -0.12968 -0.18300 -0.03782 99 3PY -0.10698 -0.25250 0.55673 0.79040 0.01596 100 3PZ 0.00000 0.00004 0.00000 -0.00001 -0.00001 101 9 H 1S 0.03659 0.01979 -0.32070 -0.22442 -0.41625 102 2S 0.10437 0.60475 -0.28361 -0.21587 -0.40025 103 3PX -0.19587 0.18928 0.41702 0.30132 0.51115 104 3PY 0.20751 0.17711 0.39020 0.24195 0.49978 105 3PZ -0.00003 0.00002 0.00004 0.00004 0.00006 106 10 H 1S 0.04201 -0.01978 -0.32059 0.24839 -0.40250 107 2S 0.11984 -0.60477 -0.28353 0.23888 -0.38702 108 3PX -0.05601 -0.24806 0.54629 -0.41628 0.65622 109 3PY -0.17941 0.07536 -0.16582 0.09697 -0.21748 110 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 111 11 H 1S 0.00534 0.01980 -0.32078 0.47268 0.01343 112 2S 0.01524 0.60473 -0.28373 0.45459 0.01289 113 3PX -0.46101 0.05860 0.12948 -0.18291 -0.03757 114 3PY -0.10711 -0.25251 -0.55639 0.79072 0.01494 115 3PZ 0.00001 -0.00005 0.00000 -0.00002 0.00001 116 12 H 1S -0.03651 -0.01978 -0.32099 0.22436 0.41606 117 2S -0.10423 -0.60473 -0.28393 0.21575 0.40013 118 3PX -0.19582 0.18915 -0.41726 0.30118 0.51080 119 3PY 0.20758 0.17730 -0.39066 0.24197 0.49967 120 3PZ 0.00004 -0.00004 0.00003 -0.00001 -0.00002 111 112 113 114 115 V V V V V Eigenvalues -- 3.39479 3.50924 3.50926 3.95291 4.13045 1 1 C 1S 0.00003 0.05189 -0.04356 0.06116 -0.18861 2 2S -0.00024 -0.26683 0.22394 -0.13931 1.28333 3 2PX 0.10040 0.28031 -0.29008 0.27476 0.11659 4 2PY 0.33058 -0.18177 -0.02661 -0.08350 -0.03545 5 2PZ -0.00003 -0.00001 0.00002 -0.00002 -0.00001 6 3S -0.00058 -0.48913 0.41091 -1.29514 0.31257 7 3PX -0.35937 0.25792 -0.18585 -0.27527 -0.02185 8 3PY -1.18204 -0.02354 0.12129 0.08400 0.00665 9 3PZ 0.00012 -0.00001 0.00002 -0.00001 0.00000 10 4XX 0.29372 -0.35468 0.33550 -0.39710 -0.81639 11 4YY -0.29388 0.37157 -0.34964 0.64929 -0.66073 12 4ZZ 0.00024 0.28995 -0.24346 0.26508 -0.71878 13 4XY 0.50667 0.32690 -0.20996 0.40469 0.06019 14 4XZ -0.00006 0.00004 -0.00004 0.00002 0.00001 15 4YZ -0.00001 -0.00002 0.00001 -0.00006 -0.00001 16 2 C 1S -0.00002 0.01186 0.06670 -0.06113 -0.18860 17 2S 0.00023 -0.06103 -0.34289 0.13911 1.28327 18 2PX 0.33665 0.15400 0.06926 -0.06513 0.02765 19 2PY 0.07819 -0.03930 -0.40779 0.27965 -0.11867 20 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00000 21 3S 0.00025 -0.11163 -0.62890 1.29510 0.31249 22 3PX -1.20340 -0.06432 0.08772 0.06558 -0.00520 23 3PY -0.28027 -0.07436 -0.31447 -0.28018 0.02227 24 3PZ -0.00006 0.00000 -0.00001 0.00004 0.00002 25 4XX 0.23338 0.07332 0.54460 -0.69095 -0.65450 26 4YY -0.23325 -0.06939 -0.52293 0.43896 -0.82250 27 4ZZ -0.00016 0.06625 0.37272 -0.26495 -0.71874 28 4XY -0.54696 0.10650 0.29199 -0.32126 0.04779 29 4XZ 0.00002 0.00002 -0.00001 -0.00002 0.00001 30 4YZ -0.00002 0.00001 0.00001 -0.00003 0.00000 31 3 C 1S -0.00001 -0.06367 -0.02317 0.06115 -0.18860 32 2S -0.00010 0.32735 0.11918 -0.13926 1.28327 33 2PX 0.23634 0.25431 0.19667 -0.20972 -0.08901 34 2PY -0.25205 0.30515 -0.00061 -0.19619 -0.08323 35 2PZ 0.00001 0.00004 0.00002 -0.00003 -0.00001 36 3S 0.00009 0.60040 0.21813 -1.29511 0.31247 37 3PX -0.84399 0.24642 0.03060 0.21039 0.01672 38 3PY 0.90233 0.19235 0.13293 0.19634 0.01563 39 3PZ -0.00006 0.00002 0.00001 0.00003 -0.00002 40 4XX -0.52693 0.00986 0.05841 0.08413 -0.74476 41 4YY 0.52684 -0.03052 -0.06601 0.16799 -0.73227 42 4ZZ 0.00002 -0.35580 -0.12943 0.26504 -0.71874 43 4XY 0.04090 0.65084 0.23231 -0.72556 -0.10792 44 4XZ -0.00005 0.00007 0.00001 -0.00004 0.00000 45 4YZ 0.00002 0.00005 0.00004 -0.00007 -0.00001 46 4 C 1S -0.00001 0.05183 -0.04364 -0.06116 -0.18860 47 2S 0.00021 -0.26646 0.22441 0.13933 1.28329 48 2PX -0.10066 -0.28029 0.29016 0.27481 -0.11661 49 2PY -0.33052 0.18170 0.02665 -0.08343 0.03539 50 2PZ -0.00003 0.00001 0.00001 0.00000 0.00000 51 3S 0.00009 -0.48886 0.41126 1.29517 0.31255 52 3PX 0.35894 -0.25782 0.18592 -0.27549 0.02186 53 3PY 1.18220 0.02354 -0.12132 0.08328 -0.00661 54 3PZ 0.00012 0.00000 0.00000 0.00001 0.00000 55 4XX 0.29356 -0.35482 0.33579 0.39734 -0.81641 56 4YY -0.29344 0.37158 -0.35006 -0.64955 -0.66066 57 4ZZ -0.00012 0.28967 -0.24381 -0.26510 -0.71875 58 4XY 0.50694 0.32639 -0.20977 -0.40431 0.06011 59 4XZ 0.00005 -0.00001 0.00001 -0.00001 0.00001 60 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00001 61 5 C 1S 0.00002 0.01177 0.06671 0.06113 -0.18859 62 2S -0.00019 -0.06046 -0.34300 -0.13912 1.28323 63 2PX -0.33659 -0.15397 -0.06919 -0.06505 -0.02758 64 2PY -0.07849 0.03926 0.40783 0.27969 0.11869 65 2PZ 0.00002 0.00000 -0.00001 0.00000 0.00000 66 3S -0.00036 -0.11126 -0.62903 -1.29513 0.31247 67 3PX 1.20355 0.06435 -0.08773 0.06485 0.00517 68 3PY 0.27979 0.07423 0.31446 -0.28035 -0.02229 69 3PZ -0.00006 0.00000 -0.00002 -0.00004 0.00002 70 4XX 0.23289 0.07304 0.54487 0.69114 -0.65444 71 4YY -0.23302 -0.06929 -0.52319 -0.43916 -0.82250 72 4ZZ 0.00016 0.06582 0.37280 0.26495 -0.71871 73 4XY -0.54719 0.10630 0.29149 0.32085 0.04771 74 4XZ -0.00001 -0.00003 0.00000 -0.00003 -0.00001 75 4YZ 0.00003 -0.00001 0.00003 0.00000 0.00002 76 6 C 1S -0.00005 -0.06370 -0.02308 -0.06115 -0.18860 77 2S 0.00032 0.32753 0.11861 0.13924 1.28326 78 2PX -0.23613 -0.25425 -0.19659 -0.20967 0.08895 79 2PY 0.25223 -0.30520 0.00066 -0.19623 0.08329 80 2PZ 0.00001 0.00000 0.00001 0.00001 0.00000 81 3S 0.00080 0.60053 0.21783 1.29511 0.31247 82 3PX 0.84434 -0.24647 -0.03046 0.20988 -0.01669 83 3PY -0.90199 -0.19235 -0.13279 0.19689 -0.01565 84 3PZ -0.00006 0.00000 0.00000 -0.00003 -0.00002 85 4XX -0.52681 0.00934 0.05829 -0.08455 -0.74468 86 4YY 0.52698 -0.03007 -0.06573 -0.16758 -0.73233 87 4ZZ -0.00033 -0.35594 -0.12901 -0.26503 -0.71873 88 4XY 0.04043 0.65098 0.23198 0.72558 -0.10793 89 4XZ 0.00004 -0.00002 0.00001 -0.00001 -0.00001 90 4YZ -0.00001 -0.00001 -0.00002 -0.00004 -0.00001 91 7 H 1S 0.00012 0.41245 -0.34650 0.38204 0.15644 92 2S 0.00006 0.31495 -0.26461 0.12532 -0.10918 93 3PX 0.10477 0.55220 -0.43221 0.42075 0.12613 94 3PY 0.34414 -0.11173 0.19809 -0.12784 -0.03833 95 3PZ -0.00004 -0.00005 0.00003 -0.00003 -0.00001 96 8 H 1S -0.00002 0.09409 0.53034 -0.38204 0.15640 97 2S 0.00001 0.07184 0.40499 -0.12532 -0.10918 98 3PX 0.35030 -0.05119 0.17766 -0.09973 0.02988 99 3PY 0.08158 -0.14329 -0.69904 0.42827 -0.12836 100 3PZ 0.00002 0.00000 0.00001 0.00000 0.00000 101 9 H 1S -0.00021 -0.50630 -0.18401 0.38206 0.15643 102 2S -0.00018 -0.38663 -0.14051 0.12533 -0.10919 103 3PX 0.24601 0.52207 0.12908 -0.32114 -0.09625 104 3PY -0.26247 0.44965 0.22827 -0.30042 -0.09006 105 3PZ 0.00002 0.00006 0.00002 -0.00004 -0.00001 106 10 H 1S 0.00005 0.41227 -0.34673 -0.38206 0.15643 107 2S 0.00006 0.31482 -0.26476 -0.12533 -0.10918 108 3PX -0.10462 -0.55195 0.43255 0.42080 -0.12613 109 3PY -0.34420 0.11162 -0.19816 -0.12774 0.03831 110 3PZ -0.00004 0.00000 -0.00001 0.00000 0.00000 111 11 H 1S -0.00001 0.09383 0.53041 0.38206 0.15640 112 2S -0.00004 0.07166 0.40503 0.12532 -0.10919 113 3PX -0.35033 0.05129 -0.17766 -0.09965 -0.02986 114 3PY -0.08151 0.14292 0.69914 0.42831 0.12835 115 3PZ 0.00002 -0.00001 -0.00004 -0.00003 -0.00001 116 12 H 1S -0.00024 -0.50638 -0.18370 -0.38204 0.15643 117 2S -0.00016 -0.38669 -0.14029 -0.12532 -0.10918 118 3PX -0.24608 -0.52213 -0.12874 -0.32105 0.09624 119 3PY 0.26239 -0.44976 -0.22797 -0.30049 0.09008 120 3PZ 0.00002 -0.00001 -0.00001 -0.00001 0.00000 116 117 118 119 120 V V V V V Eigenvalues -- 4.16187 4.16188 4.43904 4.43905 4.83092 1 1 C 1S 0.18623 0.21038 0.07797 -0.26253 -0.20016 2 2S -1.12673 -1.27265 -0.46057 1.55110 1.04476 3 2PX 0.00124 -0.07601 -0.04283 -0.02678 -0.03721 4 2PY 0.13779 -0.09920 -0.15495 -0.04166 0.01144 5 2PZ 0.00000 0.00001 0.00002 -0.00001 -0.00001 6 3S -0.49045 -0.55428 -0.47091 1.58457 2.88208 7 3PX -0.14249 -0.11252 -0.09461 0.49394 1.23290 8 3PY -0.04337 0.11095 0.20109 -0.09898 -0.37495 9 3PZ -0.00002 0.00002 -0.00001 -0.00001 -0.00002 10 4XX 0.82737 0.83332 0.30791 -1.31263 -1.05277 11 4YY 0.63551 0.81934 0.43525 -1.18920 -0.98300 12 4ZZ 0.71251 0.80485 0.27969 -0.94178 -0.65556 13 4XY 0.05165 -0.11691 -0.13911 -0.00810 0.02709 14 4XZ -0.00002 0.00000 -0.00001 0.00002 0.00003 15 4YZ 0.00001 0.00000 0.00000 0.00000 0.00003 16 2 C 1S -0.08904 0.26649 0.18835 0.19882 0.20016 17 2S 0.53880 -1.61212 -1.11269 -1.17480 -1.04473 18 2PX 0.16733 0.04190 0.12082 -0.10991 0.00896 19 2PY 0.01984 0.06679 0.01810 -0.03606 -0.03790 20 2PZ 0.00000 0.00001 0.00002 0.00001 0.00001 21 3S 0.23437 -0.70214 -1.13709 -1.19994 -2.88222 22 3PX -0.08893 -0.07441 -0.20331 0.02910 -0.29247 23 3PY -0.08138 0.16463 0.32209 0.39659 1.25501 24 3PZ 0.00003 -0.00003 -0.00004 -0.00003 -0.00009 25 4XX -0.27558 0.99319 0.91233 0.87228 0.98022 26 4YY -0.42381 1.10019 0.88265 1.02242 1.05555 27 4ZZ -0.34069 1.01954 0.67563 0.71327 0.65556 28 4XY -0.10552 -0.07988 -0.12376 0.08235 -0.02154 29 4XZ 0.00002 0.00001 0.00003 -0.00002 0.00002 30 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 31 3 C 1S -0.27531 0.05608 -0.26634 0.06374 -0.20016 32 2S 1.66555 -0.33943 1.57359 -0.37676 1.04476 33 2PX -0.01785 0.12679 0.03676 0.10902 0.02853 34 2PY -0.06497 -0.11829 -0.01919 -0.12121 0.02649 35 2PZ 0.00000 0.00000 0.00001 0.00000 0.00001 36 3S 0.72530 -0.14744 1.60773 -0.38439 2.88209 37 3PX -0.14878 -0.04702 -0.39890 -0.02548 -0.94122 38 3PY -0.10887 0.10464 -0.31823 0.20520 -0.88019 39 3PZ -0.00003 0.00002 -0.00005 0.00000 -0.00012 40 4XX -1.11096 0.10307 -1.30528 0.16730 -1.02080 41 4YY -1.05177 0.33740 -1.23297 0.44006 -1.01498 42 4ZZ -1.05330 0.21459 -0.95545 0.22870 -0.65556 43 4XY -0.09168 0.02804 -0.05287 0.02374 -0.04843 44 4XZ -0.00002 -0.00002 -0.00004 -0.00002 -0.00003 45 4YZ -0.00001 0.00001 -0.00002 0.00003 -0.00001 46 4 C 1S -0.18626 -0.21035 0.07801 -0.26251 0.20016 47 2S 1.12673 1.27269 -0.46105 1.55095 -1.04477 48 2PX 0.00127 -0.07605 0.04291 0.02687 -0.03729 49 2PY 0.13776 -0.09922 0.15486 0.04185 0.01117 50 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 51 3S 0.49088 0.55392 -0.47057 1.58463 -2.88210 52 3PX -0.14268 -0.11238 0.09453 -0.49404 1.23315 53 3PY -0.04337 0.11084 -0.20098 0.09871 -0.37417 54 3PZ 0.00002 -0.00002 -0.00001 0.00000 0.00000 55 4XX -0.82775 -0.83315 0.30800 -1.31276 1.05292 56 4YY -0.63548 -0.81923 0.43533 -1.18900 0.98289 57 4ZZ -0.71259 -0.80480 0.27988 -0.94171 0.65557 58 4XY -0.05167 0.11668 -0.13900 -0.00833 -0.02688 59 4XZ -0.00001 0.00001 0.00000 0.00000 0.00001 60 4YZ 0.00001 0.00000 0.00000 -0.00001 0.00003 61 5 C 1S 0.08908 -0.26648 0.18837 0.19880 -0.20016 62 2S -0.53880 1.61217 -1.11305 -1.17443 1.04474 63 2PX 0.16731 0.04194 -0.12065 0.11006 0.00869 64 2PY 0.01988 0.06682 -0.01815 0.03617 -0.03796 65 2PZ 0.00000 -0.00001 0.00003 0.00002 -0.00002 66 3S -0.23491 0.70198 -1.13684 -1.20015 2.88225 67 3PX -0.08891 -0.07432 0.20310 -0.02930 -0.29169 68 3PY -0.08161 0.16457 -0.32206 -0.39669 1.25521 69 3PZ -0.00003 0.00003 -0.00004 -0.00003 0.00008 70 4XX 0.27559 -0.99313 0.91235 0.87209 -0.98013 71 4YY 0.42425 -1.10016 0.88276 1.02247 -1.05566 72 4ZZ 0.34079 -1.01953 0.67578 0.71312 -0.65557 73 4XY 0.10548 0.07966 -0.12356 0.08253 0.02132 74 4XZ 0.00002 0.00000 -0.00003 0.00002 0.00002 75 4YZ -0.00001 0.00001 -0.00001 0.00000 0.00001 76 6 C 1S 0.27530 -0.05613 -0.26635 0.06371 0.20016 77 2S -1.66555 0.33947 1.57371 -0.37628 -1.04475 78 2PX -0.01783 0.12675 -0.03661 -0.10898 0.02834 79 2PY -0.06500 -0.11831 0.01904 0.12132 0.02669 80 2PZ 0.00000 0.00000 0.00003 0.00000 -0.00002 81 3S -0.72518 0.14800 1.60766 -0.38477 -2.88210 82 3PX -0.14869 -0.04686 0.39869 0.02544 -0.94067 83 3PY -0.10889 0.10482 0.31843 -0.20534 -0.88079 84 3PZ 0.00003 -0.00002 -0.00005 0.00000 0.00010 85 4XX 1.11071 -0.10330 -1.30504 0.16716 1.02057 86 4YY 1.05192 -0.33768 -1.23325 0.44004 1.01520 87 4ZZ 1.05328 -0.21472 -0.95550 0.22851 0.65556 88 4XY 0.09165 -0.02829 -0.05288 0.02380 0.04844 89 4XZ 0.00000 -0.00002 0.00002 0.00002 -0.00002 90 4YZ 0.00001 0.00001 0.00000 -0.00003 0.00000 91 7 H 1S -0.14224 -0.16083 -0.07565 0.25456 0.24440 92 2S 0.04626 0.05218 -0.00041 0.00132 0.19215 93 3PX -0.11688 -0.13118 -0.08032 0.25760 0.23114 94 3PY 0.03370 0.04143 0.01199 -0.08194 -0.07022 95 3PZ 0.00001 0.00001 0.00001 -0.00002 -0.00003 96 8 H 1S 0.06796 -0.20361 -0.18266 -0.19276 -0.24439 97 2S -0.02214 0.06613 -0.00098 -0.00099 -0.19214 98 3PX 0.01104 -0.04016 -0.03519 -0.05468 -0.05475 99 3PY -0.05708 0.16943 0.19096 0.19742 0.23528 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 101 9 H 1S 0.21038 -0.04280 0.25829 -0.06177 0.24441 102 2S -0.06834 0.01395 0.00135 -0.00028 0.19215 103 3PX -0.13167 0.02516 -0.19827 0.05610 -0.17638 104 3PY -0.12261 0.02664 -0.18951 0.03601 -0.16506 105 3PZ -0.00001 0.00000 -0.00002 0.00001 -0.00002 106 10 H 1S 0.14239 0.16071 -0.07560 0.25458 -0.24441 107 2S -0.04621 -0.05223 -0.00036 0.00134 -0.19216 108 3PX -0.11702 -0.13104 0.08025 -0.25762 0.23114 109 3PY 0.03376 0.04142 -0.01198 0.08197 -0.07022 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.06814 0.20355 -0.18262 -0.19280 0.24440 112 2S 0.02207 -0.06616 -0.00094 -0.00103 0.19214 113 3PX 0.01109 -0.04018 0.03520 0.05472 -0.05476 114 3PY -0.05727 0.16936 -0.19090 -0.19747 0.23528 115 3PZ 0.00001 -0.00001 0.00002 0.00002 -0.00003 116 12 H 1S -0.21034 0.04299 0.25827 -0.06181 -0.24440 117 2S 0.06835 -0.01388 0.00134 -0.00034 -0.19215 118 3PX -0.13166 0.02532 0.19827 -0.05617 -0.17638 119 3PY -0.12256 0.02678 0.18948 -0.03606 -0.16506 120 3PZ 0.00000 0.00000 0.00001 0.00000 -0.00002 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05300 2 2S -0.06441 0.33149 3 2PX -0.00136 0.00792 0.41736 4 2PY 0.00042 -0.00241 0.00104 0.42052 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.32878 6 3S -0.16701 0.25725 0.00202 -0.00060 0.00000 7 3PX -0.00040 -0.01822 0.11511 0.00326 0.00001 8 3PY 0.00012 0.00555 0.00327 0.12483 0.00000 9 3PZ 0.00000 0.00000 0.00001 0.00001 0.22156 10 4XX -0.01659 -0.00418 -0.00994 0.01198 0.00000 11 4YY -0.01637 -0.00430 0.00730 -0.01117 0.00000 12 4ZZ -0.01121 -0.01609 0.00027 -0.00008 0.00000 13 4XY 0.00008 -0.00005 0.01289 0.01152 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00827 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00252 16 2 C 1S 0.01707 -0.03413 -0.05876 -0.05417 0.00001 17 2S -0.03413 0.05921 0.11880 0.11440 -0.00001 18 2PX 0.05795 -0.12202 -0.16328 -0.16852 0.00001 19 2PY 0.05504 -0.11096 -0.16468 -0.14115 0.00002 20 2PZ 0.00000 0.00000 0.00001 0.00002 0.21350 21 3S 0.00389 0.02408 0.12053 0.07137 -0.00003 22 3PX 0.00905 -0.02180 -0.03683 -0.07573 0.00000 23 3PY 0.00466 -0.02855 -0.04631 -0.02013 0.00001 24 3PZ 0.00000 0.00000 0.00001 0.00001 0.13919 25 4XX -0.00221 0.00269 -0.01029 0.00552 0.00000 26 4YY -0.00154 0.00191 0.00545 -0.01220 0.00000 27 4ZZ 0.00196 -0.00444 -0.00507 -0.00388 0.00000 28 4XY -0.00589 0.01168 0.00905 0.00699 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00924 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00891 31 3 C 1S -0.00329 0.00845 0.01391 0.00525 0.00000 32 2S 0.00845 -0.01932 -0.03606 -0.01502 0.00000 33 2PX -0.01480 0.03898 0.04906 0.01992 0.00000 34 2PY -0.00143 0.00245 -0.00010 0.00877 0.00000 35 2PZ 0.00000 0.00001 0.00001 0.00000 -0.01684 36 3S -0.00415 -0.01037 -0.05523 0.02022 0.00000 37 3PX -0.00210 0.01425 0.03112 -0.01032 0.00000 38 3PY 0.00819 -0.01067 -0.03568 -0.00750 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02542 40 4XX -0.00154 0.00333 0.00807 0.00563 0.00000 41 4YY 0.00061 -0.00096 -0.00211 -0.00161 0.00000 42 4ZZ 0.00004 0.00019 -0.00040 -0.00007 0.00000 43 4XY -0.00164 0.00366 0.00611 0.00507 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00934 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00636 46 4 C 1S -0.00362 0.00624 0.00807 -0.00245 0.00000 47 2S 0.00624 -0.01307 -0.01741 0.00528 0.00000 48 2PX -0.00807 0.01741 0.02071 -0.01701 0.00000 49 2PY 0.00245 -0.00530 -0.01704 -0.03015 0.00001 50 2PZ 0.00000 0.00000 -0.00001 -0.00001 -0.13206 51 3S 0.02583 -0.03718 -0.05546 0.01686 0.00000 52 3PX -0.01187 0.01581 0.01135 -0.01149 0.00000 53 3PY 0.00360 -0.00480 -0.01148 -0.02295 0.00001 54 3PZ 0.00000 0.00000 -0.00001 -0.00001 -0.10775 55 4XX 0.00017 -0.00078 -0.00013 0.00162 0.00000 56 4YY -0.00024 0.00073 -0.00010 -0.00155 0.00000 57 4ZZ -0.00044 0.00053 0.00013 -0.00004 0.00000 58 4XY -0.00016 0.00058 0.00111 0.00239 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00039 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00012 61 5 C 1S -0.00329 0.00845 0.00864 -0.01210 0.00000 62 2S 0.00845 -0.01932 -0.02161 0.03253 0.00000 63 2PX -0.01150 0.03104 0.02743 -0.03242 0.00000 64 2PY 0.00942 -0.02372 -0.01240 0.03040 0.00000 65 2PZ 0.00000 -0.00001 -0.00001 0.00000 -0.01685 66 3S -0.00416 -0.01036 -0.05714 0.01391 0.00001 67 3PX -0.00632 0.01779 0.04044 -0.02180 0.00000 68 3PY -0.00565 0.00096 0.00360 -0.01684 0.00000 69 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.02541 70 4XX 0.00043 -0.00093 0.00040 0.00054 0.00000 71 4YY -0.00137 0.00330 0.00232 -0.00720 0.00000 72 4ZZ 0.00004 0.00019 -0.00029 0.00028 0.00000 73 4XY 0.00177 -0.00368 -0.00323 0.00913 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01130 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 76 6 C 1S 0.01707 -0.03415 -0.01870 0.07773 -0.00001 77 2S -0.03415 0.05924 0.03508 -0.16118 0.00001 78 2PX 0.01754 -0.03969 -0.00238 0.07566 0.00001 79 2PY -0.07799 0.16011 0.07180 -0.30202 0.00002 80 2PZ 0.00000 -0.00001 0.00001 0.00002 0.21364 81 3S 0.00388 0.02409 0.06045 -0.12636 0.00001 82 3PX 0.00493 -0.00224 0.02475 0.04568 0.00000 83 3PY -0.00890 0.03585 0.01627 -0.08167 0.00000 84 3PZ 0.00000 0.00000 0.00001 0.00001 0.13929 85 4XX 0.00272 -0.00691 -0.00743 0.01167 0.00000 86 4YY -0.00646 0.01150 0.00713 -0.00341 0.00000 87 4ZZ 0.00196 -0.00445 -0.00206 0.00605 0.00000 88 4XY 0.00260 -0.00487 0.01086 0.00732 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00272 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.01255 91 7 H 1S -0.06232 0.11859 -0.25520 0.07755 0.00001 92 2S -0.01930 0.03685 -0.23832 0.07242 0.00001 93 3PX -0.00560 0.01013 -0.00732 0.00441 0.00000 94 3PY 0.00170 -0.00308 0.00441 0.00585 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00807 96 8 H 1S 0.01268 -0.02748 -0.01726 -0.04430 0.00001 97 2S 0.01647 -0.02999 -0.02856 -0.09180 0.00001 98 3PX 0.00097 -0.00199 -0.00291 -0.00324 0.00000 99 3PY 0.00024 -0.00059 -0.00173 -0.00292 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00508 101 9 H 1S -0.00807 0.01918 0.02715 0.02255 0.00000 102 2S -0.01285 0.02775 0.05742 0.04098 0.00000 103 3PX -0.00032 0.00058 0.00102 0.00083 0.00000 104 3PY 0.00013 -0.00033 -0.00022 -0.00017 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00088 106 10 H 1S -0.00085 0.00171 0.00392 -0.00118 0.00000 107 2S 0.00108 -0.00129 0.00254 -0.00075 0.00000 108 3PX 0.00003 -0.00011 -0.00027 0.00004 0.00000 109 3PY -0.00001 0.00003 0.00003 -0.00017 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00387 111 11 H 1S -0.00807 0.01918 0.01001 -0.03383 0.00000 112 2S -0.01285 0.02775 0.02491 -0.06599 0.00000 113 3PX -0.00034 0.00067 0.00037 -0.00119 0.00000 114 3PY 0.00007 -0.00005 -0.00014 0.00047 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00088 116 12 H 1S 0.01268 -0.02748 0.01030 0.04641 -0.00001 117 2S 0.01647 -0.02998 0.02735 0.09216 -0.00001 118 3PX 0.00067 -0.00132 -0.00061 0.00169 0.00000 119 3PY -0.00074 0.00160 0.00019 -0.00521 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00509 6 7 8 9 10 6 3S 0.22545 7 3PX -0.01163 0.03585 8 3PY 0.00355 0.00265 0.04377 9 3PZ 0.00000 0.00001 0.00000 0.15059 10 4XX -0.00117 -0.00166 0.00251 0.00000 0.00133 11 4YY -0.00456 0.00185 -0.00256 0.00000 -0.00069 12 4ZZ -0.01124 0.00097 -0.00030 0.00000 0.00024 13 4XY -0.00131 0.00275 0.00262 0.00000 -0.00013 14 4XZ 0.00000 0.00000 0.00000 0.00532 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00162 0.00000 16 2 C 1S 0.00389 -0.00524 -0.00872 0.00000 -0.00222 17 2S 0.02407 0.02993 0.01986 -0.00001 0.00325 18 2PX -0.07919 -0.02825 -0.07630 0.00000 0.01087 19 2PY -0.11553 -0.04687 -0.02869 0.00001 -0.00715 20 2PZ -0.00004 -0.00001 0.00001 0.13919 0.00000 21 3S -0.00351 0.02813 0.00473 -0.00001 0.00084 22 3PX -0.00658 -0.00422 -0.02854 0.00000 0.00234 23 3PY -0.02776 -0.01148 -0.00157 0.00001 -0.00097 24 3PZ -0.00003 -0.00001 0.00001 0.09172 0.00000 25 4XX 0.00397 -0.00251 0.00133 0.00000 0.00074 26 4YY -0.00041 0.00058 -0.00280 0.00000 -0.00096 27 4ZZ -0.00237 -0.00122 -0.00062 0.00000 -0.00009 28 4XY 0.01073 0.00212 0.00339 0.00000 -0.00029 29 4XZ 0.00000 0.00000 0.00000 -0.00675 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00577 0.00000 31 3 C 1S -0.00416 -0.00173 0.00829 0.00000 -0.00225 32 2S -0.01036 -0.00807 -0.01589 0.00000 0.00500 33 2PX 0.04061 0.00536 0.04205 0.00000 -0.01262 34 2PY 0.04252 0.01665 0.01824 0.00000 0.00237 35 2PZ -0.00004 -0.00003 0.00001 -0.02541 0.00000 36 3S 0.00145 -0.01526 -0.00627 0.00000 0.00527 37 3PX 0.01646 0.00579 0.00473 0.00000 -0.00434 38 3PY 0.00113 -0.00356 0.00344 0.00000 0.00156 39 3PZ -0.00003 -0.00002 0.00000 -0.02591 0.00000 40 4XX 0.00386 0.00276 0.00127 0.00000 0.00026 41 4YY -0.00290 -0.00134 0.00066 0.00000 -0.00047 42 4ZZ 0.00024 -0.00014 0.00030 0.00000 -0.00020 43 4XY 0.00399 0.00181 0.00316 0.00000 -0.00021 44 4XZ 0.00000 0.00000 0.00000 -0.00622 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00497 0.00000 46 4 C 1S 0.02582 0.01187 -0.00361 0.00000 0.00017 47 2S -0.03718 -0.01580 0.00481 0.00000 -0.00077 48 2PX 0.05546 0.01135 -0.01148 0.00000 0.00013 49 2PY -0.01685 -0.01149 -0.02295 0.00001 -0.00162 50 2PZ 0.00000 -0.00001 -0.00001 -0.10775 0.00000 51 3S -0.06137 -0.02356 0.00716 0.00000 0.00055 52 3PX 0.02356 0.00237 -0.00314 0.00000 -0.00137 53 3PY -0.00716 -0.00315 -0.00702 0.00001 -0.00107 54 3PZ 0.00000 -0.00001 -0.00001 -0.08473 0.00000 55 4XX 0.00055 0.00137 0.00107 0.00000 0.00046 56 4YY 0.00106 -0.00066 -0.00129 0.00000 -0.00015 57 4ZZ 0.00126 0.00032 -0.00010 0.00000 -0.00004 58 4XY 0.00020 0.00025 0.00249 0.00000 -0.00033 59 4XZ 0.00000 0.00000 0.00000 0.00031 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00009 0.00000 61 5 C 1S -0.00415 -0.00605 -0.00592 0.00000 -0.00116 62 2S -0.01037 0.00212 0.01768 0.00000 0.00286 63 2PX 0.01010 -0.01778 -0.01791 0.00000 -0.00598 64 2PY -0.05794 0.00747 0.04138 0.00000 0.00235 65 2PZ 0.00004 0.00003 -0.00001 -0.02542 0.00000 66 3S 0.00146 -0.00920 0.01369 0.00000 0.00178 67 3PX 0.01306 0.00453 -0.00546 0.00000 -0.00328 68 3PY -0.01008 0.00284 0.00470 0.00000 -0.00068 69 3PZ 0.00003 0.00002 -0.00001 -0.02590 0.00000 70 4XX -0.00142 0.00084 0.00118 0.00000 0.00006 71 4YY 0.00238 -0.00073 -0.00358 0.00000 -0.00042 72 4ZZ 0.00024 -0.00028 -0.00017 0.00000 -0.00006 73 4XY -0.00512 -0.00154 0.00287 0.00000 0.00020 74 4XZ 0.00000 0.00000 0.00000 -0.00794 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00067 0.00000 76 6 C 1S 0.00389 0.00050 0.01016 0.00000 0.00272 77 2S 0.02408 0.01381 -0.03315 0.00001 -0.00666 78 2PX -0.00156 0.02855 0.03797 0.00001 0.00864 79 2PY 0.14006 0.00855 -0.08547 0.00001 -0.01108 80 2PZ 0.00004 0.00004 0.00000 0.13928 0.00000 81 3S -0.00352 0.02074 -0.01957 0.00001 -0.00736 82 3PX 0.00997 0.01510 0.01738 0.00000 0.00284 83 3PY 0.02672 0.00033 -0.02087 0.00000 -0.00370 84 3PZ 0.00003 0.00003 0.00000 0.09179 0.00000 85 4XX -0.00598 -0.00122 0.00402 0.00000 0.00068 86 4YY 0.00953 0.00044 -0.00172 0.00000 -0.00045 87 4ZZ -0.00238 -0.00067 0.00119 0.00000 0.00028 88 4XY -0.00643 0.00265 0.00243 0.00000 -0.00020 89 4XZ 0.00000 0.00000 0.00000 -0.00240 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00855 0.00000 91 7 H 1S 0.10047 -0.07464 0.02268 0.00000 0.00857 92 2S 0.03632 -0.06235 0.01894 0.00000 0.01012 93 3PX 0.00807 -0.00266 0.00148 0.00000 0.00018 94 3PY -0.00245 0.00148 0.00176 0.00000 0.00008 95 3PZ 0.00000 0.00000 0.00000 0.00548 0.00000 96 8 H 1S -0.05383 -0.01060 -0.00786 0.00000 -0.00586 97 2S -0.05089 -0.01405 -0.02043 0.00000 -0.00718 98 3PX -0.00172 -0.00060 -0.00132 0.00000 0.00011 99 3PY 0.00095 -0.00024 -0.00093 0.00000 0.00010 100 3PZ 0.00000 0.00000 0.00000 0.00335 0.00000 101 9 H 1S 0.03804 0.01139 0.02701 0.00000 -0.00286 102 2S 0.03899 0.01853 0.03465 0.00000 -0.00374 103 3PX -0.00049 -0.00007 0.00009 0.00000 -0.00011 104 3PY -0.00066 0.00000 -0.00049 0.00000 0.00012 105 3PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 106 10 H 1S 0.01791 0.00396 -0.00120 0.00000 0.00149 107 2S 0.02104 0.00883 -0.00268 0.00000 0.00320 108 3PX -0.00015 0.00015 -0.00012 0.00000 0.00003 109 3PY 0.00005 -0.00012 -0.00021 0.00000 -0.00004 110 3PZ 0.00000 0.00000 0.00000 -0.00305 0.00000 111 11 H 1S 0.03804 -0.00556 -0.02877 0.00000 -0.00209 112 2S 0.03900 -0.00387 -0.03909 0.00000 -0.00366 113 3PX -0.00004 -0.00025 -0.00026 0.00000 -0.00010 114 3PY 0.00082 -0.00017 -0.00032 0.00000 0.00001 115 3PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 116 12 H 1S -0.05382 -0.00443 0.01243 0.00000 -0.00208 117 2S -0.05087 -0.00030 0.02479 0.00000 -0.00070 118 3PX -0.00196 0.00002 0.00069 0.00000 0.00002 119 3PY 0.00017 -0.00039 -0.00155 0.00000 -0.00029 120 3PZ 0.00000 0.00000 0.00000 0.00335 0.00000 11 12 13 14 15 11 4YY 0.00121 12 4ZZ 0.00031 0.00092 13 4XY 0.00008 0.00003 0.00121 14 4XZ 0.00000 0.00000 0.00000 0.00032 15 4YZ 0.00000 0.00000 0.00000 0.00012 0.00067 16 2 C 1S -0.00153 0.00196 -0.00589 0.00000 0.00000 17 2S 0.00135 -0.00444 0.01163 0.00000 0.00000 18 2PX -0.00388 0.00421 -0.00878 0.00000 0.00000 19 2PY 0.01154 0.00481 -0.00720 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00951 0.00863 21 3S 0.00272 -0.00237 0.01097 0.00000 0.00000 22 3PX -0.00074 0.00070 -0.00379 0.00000 0.00000 23 3PY 0.00280 0.00117 -0.00162 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00620 0.00635 25 4XX -0.00072 -0.00013 -0.00025 0.00000 0.00000 26 4YY 0.00079 -0.00004 -0.00019 0.00000 0.00000 27 4ZZ -0.00007 0.00030 -0.00046 0.00000 0.00000 28 4XY -0.00018 -0.00046 0.00034 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00041 30 4YZ 0.00000 0.00000 0.00000 -0.00030 -0.00002 31 3 C 1S 0.00131 0.00004 0.00001 0.00000 0.00000 32 2S -0.00263 0.00019 -0.00027 0.00000 0.00000 33 2PX 0.00549 0.00039 -0.00093 0.00000 0.00000 34 2PY -0.00139 0.00011 -0.00022 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00557 0.00983 36 3S -0.00432 0.00024 0.00066 0.00000 0.00000 37 3PX 0.00221 -0.00001 0.00004 0.00000 0.00000 38 3PY -0.00046 0.00033 -0.00182 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00339 0.00721 40 4XX -0.00017 -0.00019 0.00047 0.00000 0.00000 41 4YY 0.00034 0.00008 -0.00013 0.00000 0.00000 42 4ZZ 0.00009 0.00003 -0.00007 0.00000 0.00000 43 4XY -0.00017 -0.00009 0.00016 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00036 -0.00029 45 4YZ 0.00000 0.00000 0.00000 0.00006 0.00011 46 4 C 1S -0.00024 -0.00044 -0.00016 0.00000 0.00000 47 2S 0.00073 0.00053 0.00058 0.00000 0.00000 48 2PX 0.00010 -0.00013 -0.00111 0.00000 0.00000 49 2PY 0.00155 0.00004 -0.00239 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00039 -0.00012 51 3S 0.00106 0.00126 0.00020 0.00000 0.00000 52 3PX 0.00066 -0.00032 -0.00025 0.00000 0.00000 53 3PY 0.00129 0.00010 -0.00249 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00031 0.00009 55 4XX -0.00015 -0.00004 -0.00033 0.00000 0.00000 56 4YY -0.00002 0.00001 0.00015 0.00000 0.00000 57 4ZZ 0.00001 -0.00001 0.00002 0.00000 0.00000 58 4XY 0.00015 0.00002 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00023 60 4YZ 0.00000 0.00000 0.00000 0.00023 0.00063 61 5 C 1S 0.00022 0.00004 0.00189 0.00000 0.00000 62 2S -0.00049 0.00019 -0.00398 0.00000 0.00000 63 2PX -0.00048 0.00026 0.00940 0.00000 0.00000 64 2PY 0.00081 -0.00031 -0.00398 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00084 -0.01127 66 3S -0.00082 0.00024 -0.00537 0.00000 0.00000 67 3PX 0.00090 -0.00019 0.00311 0.00000 0.00000 68 3PY 0.00095 -0.00027 -0.00162 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00119 -0.00787 70 4XX 0.00027 -0.00004 -0.00010 0.00000 0.00000 71 4YY 0.00005 -0.00008 0.00018 0.00000 0.00000 72 4ZZ -0.00006 0.00003 0.00018 0.00000 0.00000 73 4XY -0.00017 0.00017 0.00049 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00044 75 4YZ 0.00000 0.00000 0.00000 0.00008 -0.00014 76 6 C 1S -0.00646 0.00196 0.00261 0.00000 0.00000 77 2S 0.01125 -0.00445 -0.00545 0.00000 0.00000 78 2PX -0.00527 0.00082 -0.01085 0.00000 0.00000 79 2PY 0.00354 -0.00634 -0.00805 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00310 -0.01247 81 3S 0.01092 -0.00238 -0.00317 0.00000 0.00000 82 3PX -0.00253 -0.00007 -0.00163 0.00000 0.00000 83 3PY 0.00129 -0.00136 -0.00207 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00163 -0.00873 85 4XX -0.00035 0.00027 -0.00010 0.00000 0.00000 86 4YY -0.00003 -0.00043 0.00043 0.00000 0.00000 87 4ZZ -0.00045 0.00030 0.00018 0.00000 0.00000 88 4XY 0.00028 0.00022 0.00093 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00007 -0.00038 90 4YZ 0.00000 0.00000 0.00000 0.00033 0.00003 91 7 H 1S -0.00892 -0.00608 -0.00676 0.00000 0.00000 92 2S -0.00826 -0.00254 -0.00710 0.00000 0.00000 93 3PX -0.00034 -0.00048 -0.00010 0.00000 0.00000 94 3PY -0.00004 0.00015 0.00027 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00019 -0.00006 96 8 H 1S 0.00920 0.00062 0.00110 0.00000 0.00000 97 2S 0.00885 0.00113 -0.00190 0.00000 0.00000 98 3PX 0.00006 0.00006 -0.00011 0.00000 0.00000 99 3PY -0.00028 0.00008 -0.00031 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00023 0.00023 101 9 H 1S 0.00043 -0.00002 0.00031 0.00000 0.00000 102 2S 0.00067 -0.00033 0.00160 0.00000 0.00000 103 3PX 0.00005 -0.00002 0.00004 0.00000 0.00000 104 3PY -0.00005 -0.00001 0.00003 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00012 0.00026 106 10 H 1S -0.00049 0.00006 -0.00076 0.00000 0.00000 107 2S -0.00143 -0.00008 -0.00179 0.00000 0.00000 108 3PX -0.00001 -0.00001 -0.00004 0.00000 0.00000 109 3PY 0.00003 0.00000 -0.00004 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 111 11 H 1S -0.00034 -0.00002 0.00164 0.00000 0.00000 112 2S 0.00059 -0.00033 0.00175 0.00000 0.00000 113 3PX 0.00002 -0.00001 0.00011 0.00000 0.00000 114 3PY -0.00004 0.00002 0.00004 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00029 116 12 H 1S 0.00542 0.00062 0.00762 0.00000 0.00000 117 2S 0.00236 0.00113 0.00928 0.00000 0.00000 118 3PX 0.00022 0.00000 0.00006 0.00000 0.00000 119 3PY 0.00035 -0.00010 0.00006 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00006 -0.00032 16 17 18 19 20 16 2 C 1S 2.05300 17 2S -0.06441 0.33149 18 2PX -0.00033 0.00189 0.42065 19 2PY 0.00139 -0.00806 0.00082 0.41724 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.32878 21 3S -0.16701 0.25725 0.00045 -0.00206 0.00002 22 3PX -0.00009 -0.00433 0.12520 0.00261 0.00000 23 3PY 0.00041 0.01854 0.00260 0.11473 -0.00002 24 3PZ 0.00000 -0.00001 0.00000 0.00000 0.22156 25 4XX -0.01637 -0.00431 0.00915 -0.00933 0.00000 26 4YY -0.01659 -0.00417 -0.00978 0.01201 0.00000 27 4ZZ -0.01122 -0.01609 0.00006 -0.00027 0.00000 28 4XY 0.00007 -0.00004 -0.01392 -0.01056 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00197 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00842 31 3 C 1S 0.01708 -0.03415 -0.07632 0.02381 -0.00001 32 2S -0.03415 0.05925 0.15851 -0.04569 0.00002 33 2PX 0.07666 -0.15714 -0.29096 0.09096 -0.00004 34 2PY -0.02267 0.05021 0.09482 -0.01343 0.00000 35 2PZ 0.00001 -0.00002 -0.00003 0.00001 0.21364 36 3S 0.00388 0.02409 0.12209 -0.06868 -0.00002 37 3PX 0.00855 -0.03562 -0.07711 0.02303 0.00000 38 3PY -0.00551 0.00461 0.05243 0.02018 0.00001 39 3PZ 0.00000 -0.00001 -0.00001 0.00001 0.13929 40 4XX -0.00612 0.01086 0.00195 -0.00845 0.00000 41 4YY 0.00238 -0.00627 -0.01017 0.00931 0.00000 42 4ZZ 0.00196 -0.00445 -0.00590 0.00246 0.00000 43 4XY 0.00328 -0.00623 -0.00903 -0.00908 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01235 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00355 46 4 C 1S -0.00329 0.00845 0.01150 -0.00942 0.00000 47 2S 0.00845 -0.01932 -0.03103 0.02372 0.00000 48 2PX -0.00864 0.02161 0.02743 -0.01240 0.00001 49 2PY 0.01210 -0.03254 -0.03242 0.03040 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01685 51 3S -0.00416 -0.01036 -0.01010 0.05792 0.00004 52 3PX 0.00606 -0.00214 -0.01779 0.00748 -0.00002 53 3PY 0.00593 -0.01769 -0.01794 0.04139 0.00001 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02541 55 4XX -0.00116 0.00286 0.00598 -0.00235 0.00000 56 4YY 0.00022 -0.00049 0.00049 -0.00081 0.00000 57 4ZZ 0.00004 0.00019 -0.00026 0.00031 0.00000 58 4XY 0.00189 -0.00397 -0.00940 0.00398 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00084 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01127 61 5 C 1S -0.00362 0.00624 0.00191 -0.00821 0.00000 62 2S 0.00624 -0.01307 -0.00412 0.01773 0.00001 63 2PX -0.00191 0.00413 -0.03218 -0.01352 -0.00001 64 2PY 0.00821 -0.01772 -0.01350 0.02274 0.00000 65 2PZ 0.00000 0.00001 0.00001 -0.00001 -0.13206 66 3S 0.02583 -0.03719 -0.01314 0.05647 -0.00003 67 3PX -0.00281 0.00374 -0.02433 -0.00912 0.00000 68 3PY 0.01208 -0.01609 -0.00911 0.01272 -0.00003 69 3PZ 0.00000 0.00001 0.00001 0.00000 -0.10774 70 4XX -0.00026 0.00079 0.00126 -0.00011 0.00000 71 4YY 0.00019 -0.00084 -0.00131 0.00034 0.00000 72 4ZZ -0.00044 0.00053 0.00003 -0.00013 0.00000 73 4XY -0.00013 0.00046 -0.00267 -0.00092 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00009 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00040 76 6 C 1S -0.00329 0.00845 -0.00616 -0.01353 0.00000 77 2S 0.00845 -0.01932 0.01737 0.03499 0.00000 78 2PX 0.00241 -0.00503 0.01026 0.00248 0.00000 79 2PY 0.01467 -0.03873 0.02250 0.04757 0.00000 80 2PZ 0.00000 0.00001 -0.00001 0.00000 -0.01685 81 3S -0.00416 -0.01037 -0.01653 0.05644 0.00003 82 3PX -0.00804 0.00971 -0.01038 -0.03294 0.00002 83 3PY 0.00264 -0.01492 -0.00757 0.03399 0.00002 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02542 85 4XX 0.00041 -0.00052 0.00108 0.00129 0.00000 86 4YY -0.00135 0.00289 -0.00549 -0.00698 0.00000 87 4ZZ 0.00004 0.00019 0.00009 0.00039 0.00000 88 4XY -0.00179 0.00396 -0.00602 -0.00645 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00573 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00974 91 7 H 1S 0.01268 -0.02748 0.04535 0.01429 0.00000 92 2S 0.01647 -0.02999 0.09349 0.02241 -0.00001 93 3PX -0.00030 0.00073 -0.00325 -0.00171 0.00000 94 3PY -0.00095 0.00194 -0.00321 -0.00258 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00508 96 8 H 1S -0.06232 0.11858 -0.06048 0.25978 0.00000 97 2S -0.01929 0.03685 -0.05647 0.24260 0.00000 98 3PX -0.00133 0.00240 0.00638 0.00350 0.00000 99 3PY 0.00570 -0.01031 0.00350 -0.00785 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00807 101 9 H 1S 0.01268 -0.02748 -0.04699 -0.00720 0.00000 102 2S 0.01647 -0.02999 -0.09376 -0.02118 -0.00001 103 3PX 0.00069 -0.00151 -0.00507 0.00048 0.00000 104 3PY -0.00072 0.00142 0.00199 -0.00076 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00509 106 10 H 1S -0.00807 0.01918 0.03309 -0.01223 0.00001 107 2S -0.01286 0.02775 0.06419 -0.02923 0.00002 108 3PX -0.00005 0.00000 0.00038 -0.00014 0.00000 109 3PY 0.00034 -0.00067 -0.00119 0.00046 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00088 111 11 H 1S -0.00085 0.00171 0.00092 -0.00399 0.00000 112 2S 0.00108 -0.00129 0.00059 -0.00259 -0.00002 113 3PX 0.00001 -0.00002 -0.00016 0.00003 0.00000 114 3PY -0.00003 0.00011 0.00003 -0.00028 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00387 116 12 H 1S -0.00807 0.01918 -0.02430 -0.02559 0.00000 117 2S -0.01286 0.02775 -0.04470 -0.05458 0.00001 118 3PX -0.00011 0.00029 -0.00013 -0.00015 0.00000 119 3PY 0.00033 -0.00060 0.00090 0.00097 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00088 21 22 23 24 25 21 3S 0.22546 22 3PX -0.00277 0.04407 23 3PY 0.01184 0.00211 0.03554 24 3PZ 0.00001 0.00000 -0.00001 0.15058 25 4XX -0.00470 0.00209 -0.00229 0.00000 0.00123 26 4YY -0.00103 -0.00205 0.00210 0.00000 -0.00071 27 4ZZ -0.01124 0.00023 -0.00099 0.00000 0.00031 28 4XY -0.00104 -0.00314 -0.00226 0.00000 0.00007 29 4XZ 0.00000 0.00000 0.00000 0.00127 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00542 0.00000 31 3 C 1S 0.00389 -0.01017 0.00017 0.00000 -0.00612 32 2S 0.02408 0.03216 -0.01597 0.00001 0.01055 33 2PX -0.13964 -0.08188 0.01588 -0.00002 -0.00212 34 2PY 0.01084 0.04530 0.02497 -0.00001 0.00660 35 2PZ 0.00001 -0.00001 -0.00001 0.13928 0.00000 36 3S -0.00353 0.01815 -0.02199 -0.00002 0.01048 37 3PX -0.02731 -0.01953 0.00262 0.00000 -0.00085 38 3PY -0.00818 0.01967 0.01377 0.00001 0.00275 39 3PZ 0.00002 0.00000 -0.00001 0.09179 0.00000 40 4XX 0.00873 0.00136 -0.00083 0.00000 0.00006 41 4YY -0.00517 -0.00361 0.00176 0.00000 -0.00040 42 4ZZ -0.00237 -0.00114 0.00074 0.00000 -0.00042 43 4XY -0.00755 -0.00301 -0.00230 0.00000 0.00035 44 4XZ 0.00000 0.00000 0.00000 -0.00837 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00296 0.00000 46 4 C 1S -0.00415 0.00631 0.00564 0.00000 0.00043 47 2S -0.01038 -0.01778 -0.00094 0.00000 -0.00093 48 2PX 0.05716 0.04044 0.00359 0.00001 -0.00040 49 2PY -0.01391 -0.02177 -0.01682 0.00000 -0.00054 50 2PZ 0.00000 0.00000 0.00000 -0.02542 0.00000 51 3S 0.00146 -0.01305 0.01009 0.00003 -0.00143 52 3PX 0.00919 0.00453 0.00284 -0.00002 -0.00084 53 3PY -0.01370 -0.00547 0.00470 0.00001 -0.00118 54 3PZ 0.00000 0.00000 0.00000 -0.02590 0.00000 55 4XX 0.00178 0.00328 0.00068 0.00000 0.00006 56 4YY -0.00082 -0.00090 -0.00095 0.00000 0.00027 57 4ZZ 0.00024 0.00019 0.00027 0.00000 -0.00004 58 4XY -0.00537 -0.00311 0.00162 0.00000 -0.00010 59 4XZ 0.00000 0.00000 0.00000 0.00119 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00787 0.00000 61 5 C 1S 0.02583 0.00281 -0.01208 0.00000 -0.00026 62 2S -0.03719 -0.00375 0.01609 0.00001 0.00079 63 2PX 0.01314 -0.02433 -0.00911 -0.00001 -0.00126 64 2PY -0.05647 -0.00911 0.01272 0.00000 0.00011 65 2PZ -0.00004 0.00000 0.00003 -0.10774 0.00000 66 3S -0.06139 -0.00558 0.02399 -0.00002 0.00108 67 3PX 0.00558 -0.00740 -0.00250 0.00000 -0.00103 68 3PY -0.02399 -0.00249 0.00275 -0.00002 -0.00055 69 3PZ -0.00002 0.00000 0.00002 -0.08473 0.00000 70 4XX 0.00108 0.00103 0.00055 0.00000 0.00001 71 4YY 0.00053 -0.00086 -0.00127 0.00000 -0.00020 72 4ZZ 0.00126 0.00008 -0.00032 0.00000 0.00001 73 4XY 0.00015 -0.00267 -0.00023 0.00000 0.00013 74 4XZ 0.00000 0.00000 0.00000 0.00007 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00031 0.00000 76 6 C 1S -0.00416 -0.00816 0.00228 0.00000 0.00130 77 2S -0.01036 0.01639 0.00700 0.00000 -0.00263 78 2PX -0.04512 0.02207 0.01554 0.00000 0.00105 79 2PY -0.03771 0.04094 0.00154 0.00000 -0.00539 80 2PZ -0.00004 -0.00001 0.00003 -0.02541 0.00000 81 3S 0.00146 0.00726 0.01481 0.00003 -0.00420 82 3PX -0.00222 0.00352 -0.00342 0.00002 0.00051 83 3PY -0.01635 0.00488 0.00571 0.00001 -0.00223 84 3PZ -0.00003 -0.00001 0.00002 -0.02590 0.00000 85 4XX -0.00242 -0.00095 0.00118 0.00000 0.00030 86 4YY 0.00337 -0.00107 -0.00247 0.00000 -0.00009 87 4ZZ 0.00024 -0.00029 0.00016 0.00000 0.00008 88 4XY 0.00447 -0.00331 -0.00190 0.00000 -0.00018 89 4XZ 0.00000 0.00000 0.00000 -0.00454 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00654 0.00000 91 7 H 1S -0.05383 0.00855 0.01006 0.00000 0.00926 92 2S -0.05089 0.02131 0.01267 -0.00001 0.00856 93 3PX -0.00083 -0.00103 -0.00021 0.00000 0.00031 94 3PY 0.00178 -0.00129 -0.00050 0.00000 -0.00007 95 3PZ 0.00000 0.00000 0.00000 0.00335 0.00000 96 8 H 1S 0.10047 -0.01767 0.07598 0.00000 -0.00962 97 2S 0.03632 -0.01476 0.06348 0.00001 -0.00899 98 3PX 0.00191 0.00193 0.00118 0.00000 0.00003 99 3PY -0.00821 0.00117 -0.00284 0.00000 0.00035 100 3PZ 0.00000 0.00000 0.00000 0.00548 0.00000 101 9 H 1S -0.05381 -0.01211 0.00524 0.00000 0.00626 102 2S -0.05087 -0.02471 0.00194 -0.00001 0.00341 103 3PX -0.00004 -0.00152 -0.00029 0.00000 -0.00037 104 3PY 0.00196 0.00079 -0.00001 0.00000 -0.00020 105 3PZ 0.00000 0.00000 0.00000 0.00335 0.00000 106 10 H 1S 0.03804 0.02908 0.00364 0.00000 -0.00016 107 2S 0.03900 0.03926 0.00127 0.00001 0.00077 108 3PX -0.00082 -0.00035 -0.00016 0.00000 0.00004 109 3PY 0.00009 -0.00025 -0.00022 0.00000 -0.00003 110 3PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 111 11 H 1S 0.01792 0.00094 -0.00403 0.00000 -0.00056 112 2S 0.02105 0.00209 -0.00899 -0.00001 -0.00161 113 3PX -0.00004 -0.00022 -0.00010 0.00000 -0.00003 114 3PY 0.00016 -0.00010 0.00017 0.00000 0.00002 115 3PZ 0.00000 0.00000 0.00000 -0.00305 0.00000 116 12 H 1S 0.03804 -0.02770 -0.00958 0.00000 0.00045 117 2S 0.03900 -0.03580 -0.01620 0.00001 0.00084 118 3PX 0.00069 -0.00049 0.00003 0.00000 0.00004 119 3PY 0.00044 0.00012 -0.00008 0.00000 -0.00006 120 3PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 26 27 28 29 30 26 4YY 0.00136 27 4ZZ 0.00024 0.00092 28 4XY -0.00011 0.00002 0.00118 29 4XZ 0.00000 0.00000 0.00000 0.00068 30 4YZ 0.00000 0.00000 0.00000 0.00009 0.00030 31 3 C 1S 0.00238 0.00196 0.00329 0.00000 0.00000 32 2S -0.00596 -0.00445 -0.00677 0.00000 0.00000 33 2PX 0.00942 0.00627 0.00972 0.00000 0.00000 34 2PY -0.01046 -0.00124 0.00907 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.01223 -0.00392 36 3S -0.00692 -0.00238 -0.00454 0.00000 0.00000 37 3PX 0.00323 0.00136 0.00251 0.00000 0.00000 38 3PY -0.00323 -0.00002 0.00104 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00860 -0.00220 40 4XX -0.00053 -0.00040 0.00049 0.00000 0.00000 41 4YY 0.00071 0.00024 -0.00012 0.00000 0.00000 42 4ZZ 0.00026 0.00030 0.00024 0.00000 0.00000 43 4XY -0.00021 0.00027 0.00084 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00002 0.00033 45 4YZ 0.00000 0.00000 0.00000 -0.00039 -0.00007 46 4 C 1S -0.00137 0.00004 0.00177 0.00000 0.00000 47 2S 0.00330 0.00019 -0.00368 0.00000 0.00000 48 2PX -0.00232 0.00029 0.00323 0.00000 0.00000 49 2PY 0.00720 -0.00028 -0.00913 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.01130 0.00009 51 3S 0.00238 0.00024 -0.00513 0.00000 0.00000 52 3PX 0.00073 0.00028 0.00154 0.00000 0.00000 53 3PY 0.00358 0.00017 -0.00287 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00793 0.00067 55 4XX -0.00042 -0.00006 0.00020 0.00000 0.00000 56 4YY 0.00005 -0.00006 -0.00017 0.00000 0.00000 57 4ZZ -0.00008 0.00003 0.00017 0.00000 0.00000 58 4XY 0.00018 0.00018 0.00049 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00008 60 4YZ 0.00000 0.00000 0.00000 0.00044 -0.00014 61 5 C 1S 0.00019 -0.00044 -0.00013 0.00000 0.00000 62 2S -0.00083 0.00053 0.00046 0.00000 0.00000 63 2PX 0.00131 -0.00003 0.00267 0.00000 0.00000 64 2PY -0.00034 0.00013 0.00092 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00009 -0.00040 66 3S 0.00053 0.00126 0.00016 0.00000 0.00000 67 3PX 0.00086 -0.00007 0.00267 0.00000 0.00000 68 3PY 0.00128 0.00032 0.00023 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00007 0.00031 70 4XX -0.00020 0.00001 0.00013 0.00000 0.00000 71 4YY 0.00053 -0.00004 -0.00028 0.00000 0.00000 72 4ZZ -0.00004 -0.00001 0.00002 0.00000 0.00000 73 4XY -0.00028 0.00002 -0.00006 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00066 0.00019 75 4YZ 0.00000 0.00000 0.00000 0.00019 -0.00009 76 6 C 1S -0.00223 0.00004 -0.00026 0.00000 0.00000 77 2S 0.00500 0.00019 0.00032 0.00000 0.00000 78 2PX -0.00155 -0.00014 0.00008 0.00000 0.00000 79 2PY 0.01257 -0.00038 0.00230 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.01018 -0.00491 81 3S 0.00516 0.00024 0.00139 0.00000 0.00000 82 3PX -0.00147 -0.00033 0.00168 0.00000 0.00000 83 3PY 0.00442 0.00003 0.00035 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00742 -0.00291 85 4XX -0.00048 0.00006 -0.00017 0.00000 0.00000 86 4YY 0.00022 -0.00018 0.00048 0.00000 0.00000 87 4ZZ -0.00019 0.00003 -0.00009 0.00000 0.00000 88 4XY -0.00018 -0.00011 0.00021 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00009 0.00003 90 4YZ 0.00000 0.00000 0.00000 -0.00032 -0.00034 91 7 H 1S -0.00592 0.00062 -0.00006 0.00000 0.00000 92 2S -0.00689 0.00113 -0.00311 0.00000 0.00000 93 3PX -0.00014 -0.00008 0.00028 0.00000 0.00000 94 3PY -0.00011 -0.00005 0.00009 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 -0.00024 -0.00021 96 8 H 1S 0.00927 -0.00608 -0.00537 0.00000 0.00000 97 2S 0.01085 -0.00254 -0.00564 0.00000 0.00000 98 3PX -0.00007 -0.00011 -0.00028 0.00000 0.00000 99 3PY -0.00019 0.00049 0.00008 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00005 -0.00020 101 9 H 1S -0.00292 0.00062 0.00698 0.00000 0.00000 102 2S -0.00175 0.00113 0.00897 0.00000 0.00000 103 3PX 0.00029 0.00010 -0.00002 0.00000 0.00000 104 3PY -0.00004 -0.00001 -0.00004 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00031 -0.00008 106 10 H 1S -0.00227 -0.00002 0.00149 0.00000 0.00000 107 2S -0.00384 -0.00033 0.00141 0.00000 0.00000 108 3PX 0.00000 -0.00002 -0.00006 0.00000 0.00000 109 3PY 0.00012 0.00001 -0.00010 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00029 0.00002 111 11 H 1S 0.00157 0.00006 -0.00061 0.00000 0.00000 112 2S 0.00338 -0.00008 -0.00142 0.00000 0.00000 113 3PX 0.00003 0.00000 0.00005 0.00000 0.00000 114 3PY -0.00004 0.00001 0.00003 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 116 12 H 1S -0.00288 -0.00002 0.00005 0.00000 0.00000 117 2S -0.00390 -0.00033 0.00125 0.00000 0.00000 118 3PX -0.00011 0.00001 -0.00004 0.00000 0.00000 119 3PY 0.00012 0.00002 -0.00003 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00027 -0.00011 31 32 33 34 35 31 3 C 1S 2.05301 32 2S -0.06441 0.33149 33 2PX 0.00104 -0.00604 0.41884 34 2PY 0.00097 -0.00564 -0.00189 0.41905 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.32877 36 3S -0.16702 0.25727 -0.00155 -0.00146 -0.00002 37 3PX 0.00031 0.01390 0.11957 -0.00583 0.00000 38 3PY 0.00029 0.01298 -0.00583 0.12039 0.00001 39 3PZ 0.00000 0.00001 -0.00001 -0.00001 0.22157 40 4XX -0.01649 -0.00423 -0.00881 0.01279 0.00000 41 4YY -0.01647 -0.00425 0.01083 -0.01091 0.00000 42 4ZZ -0.01121 -0.01610 -0.00020 -0.00019 0.00000 43 4XY -0.00015 0.00009 0.01257 0.01014 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00632 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00590 46 4 C 1S 0.01706 -0.03413 -0.01753 0.07797 0.00000 47 2S -0.03413 0.05920 0.03968 -0.16007 0.00000 48 2PX 0.01870 -0.03508 -0.00242 0.07180 -0.00001 49 2PY -0.07770 0.16114 0.07564 -0.30203 -0.00002 50 2PZ -0.00001 0.00001 -0.00002 -0.00002 0.21349 51 3S 0.00389 0.02406 0.00153 -0.14006 0.00003 52 3PX -0.00049 -0.01383 0.02856 0.00857 -0.00002 53 3PY -0.01017 0.03315 0.03800 -0.08551 0.00000 54 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.13919 55 4XX 0.00271 -0.00666 -0.00863 0.01108 0.00000 56 4YY -0.00646 0.01125 0.00527 -0.00354 0.00000 57 4ZZ 0.00196 -0.00444 -0.00082 0.00633 0.00000 58 4XY 0.00261 -0.00545 0.01084 0.00805 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00310 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01246 61 5 C 1S -0.00329 0.00845 -0.00241 -0.01467 0.00000 62 2S 0.00845 -0.01932 0.00503 0.03874 0.00001 63 2PX 0.00616 -0.01737 0.01026 0.02250 0.00000 64 2PY 0.01353 -0.03498 0.00248 0.04757 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01685 66 3S -0.00415 -0.01037 0.04514 0.03772 -0.00004 67 3PX 0.00815 -0.01636 0.02208 0.04091 0.00001 68 3PY -0.00227 -0.00701 0.01555 0.00155 -0.00003 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02543 70 4XX 0.00130 -0.00263 -0.00105 0.00539 0.00000 71 4YY -0.00223 0.00500 0.00155 -0.01257 0.00000 72 4ZZ 0.00004 0.00019 0.00014 0.00038 0.00000 73 4XY -0.00026 0.00032 -0.00008 -0.00230 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.01018 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00491 76 6 C 1S -0.00362 0.00624 -0.00615 -0.00576 0.00000 77 2S 0.00624 -0.01307 0.01328 0.01244 -0.00001 78 2PX 0.00616 -0.01329 -0.00270 0.03055 -0.00001 79 2PY 0.00576 -0.01243 0.03052 -0.00675 0.00000 80 2PZ 0.00000 -0.00001 0.00002 0.00001 -0.13205 81 3S 0.02583 -0.03718 0.04232 0.03960 0.00004 82 3PX 0.00905 -0.01206 -0.00443 0.02060 0.00002 83 3PY 0.00848 -0.01129 0.02059 -0.00717 0.00002 84 3PZ 0.00000 0.00000 0.00001 0.00000 -0.10774 85 4XX -0.00002 -0.00008 -0.00174 0.00209 0.00000 86 4YY -0.00005 0.00004 0.00191 -0.00192 0.00000 87 4ZZ -0.00044 0.00053 -0.00010 -0.00009 0.00000 88 4XY 0.00029 -0.00104 0.00062 0.00030 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00030 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00028 91 7 H 1S -0.00807 0.01918 -0.03430 0.00825 -0.00001 92 2S -0.01285 0.02774 -0.06960 0.01142 -0.00002 93 3PX 0.00023 -0.00038 0.00103 -0.00024 0.00000 94 3PY 0.00026 -0.00056 0.00081 -0.00018 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00088 96 8 H 1S 0.01268 -0.02748 0.03505 -0.03213 0.00000 97 2S 0.01647 -0.02999 0.06614 -0.06977 0.00001 98 3PX -0.00097 0.00205 -0.00488 0.00227 0.00000 99 3PY -0.00021 0.00034 0.00077 -0.00095 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00509 101 9 H 1S -0.06232 0.11859 0.19477 0.18223 0.00002 102 2S -0.01930 0.03687 0.18187 0.17017 0.00001 103 3PX 0.00427 -0.00773 -0.00126 -0.00791 0.00000 104 3PY 0.00400 -0.00723 -0.00791 -0.00021 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00807 106 10 H 1S 0.01268 -0.02748 -0.02974 0.03710 0.00000 107 2S 0.01646 -0.02998 -0.06524 0.07062 0.00001 108 3PX -0.00027 0.00048 -0.00077 0.00050 0.00000 109 3PY -0.00096 0.00202 0.00200 -0.00506 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00508 111 11 H 1S -0.00807 0.01918 0.00595 -0.03478 0.00000 112 2S -0.01285 0.02775 0.00678 -0.07022 -0.00002 113 3PX 0.00027 -0.00058 -0.00014 0.00089 0.00000 114 3PY 0.00021 -0.00034 -0.00016 0.00098 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00088 116 12 H 1S -0.00085 0.00171 -0.00299 -0.00280 0.00000 117 2S 0.00108 -0.00129 -0.00193 -0.00182 0.00002 118 3PX -0.00002 0.00008 -0.00022 -0.00006 0.00000 119 3PY -0.00002 0.00008 -0.00006 -0.00021 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00387 36 37 38 39 40 36 3S 0.22548 37 3PX 0.00887 0.03949 38 3PY 0.00828 -0.00475 0.04014 39 3PZ -0.00002 0.00000 0.00001 0.15060 40 4XX -0.00273 -0.00228 0.00257 0.00000 0.00114 41 4YY -0.00300 0.00213 -0.00271 0.00000 -0.00056 42 4ZZ -0.01124 -0.00074 -0.00069 0.00000 0.00027 43 4XY 0.00235 0.00263 0.00210 0.00000 0.00006 44 4XZ 0.00000 0.00000 0.00000 -0.00407 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00380 0.00000 46 4 C 1S 0.00388 -0.00493 0.00891 0.00000 0.00272 47 2S 0.02408 0.00223 -0.03586 0.00000 -0.00690 48 2PX -0.06048 0.02478 0.01628 0.00000 0.00743 49 2PY 0.12635 0.04569 -0.08172 -0.00001 -0.01167 50 2PZ 0.00002 -0.00002 -0.00001 0.13920 0.00000 51 3S -0.00351 -0.00998 -0.02674 0.00003 -0.00597 52 3PX -0.02076 0.01511 0.00033 -0.00002 0.00122 53 3PY 0.01958 0.01738 -0.02090 0.00000 -0.00402 54 3PZ 0.00001 -0.00001 -0.00001 0.09174 0.00000 55 4XX -0.00736 -0.00284 0.00370 0.00000 0.00068 56 4YY 0.01092 0.00253 -0.00129 0.00000 -0.00035 57 4ZZ -0.00237 0.00007 0.00136 0.00000 0.00027 58 4XY -0.00317 0.00163 0.00208 0.00000 -0.00010 59 4XZ 0.00000 0.00000 0.00000 -0.00163 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00873 0.00000 61 5 C 1S -0.00416 0.00805 -0.00265 0.00000 0.00041 62 2S -0.01035 -0.00973 0.01493 0.00000 -0.00052 63 2PX 0.01652 -0.01041 -0.00755 0.00000 -0.00108 64 2PY -0.05642 -0.03297 0.03399 0.00000 -0.00129 65 2PZ 0.00004 -0.00002 -0.00002 -0.02541 0.00000 66 3S 0.00146 0.00220 0.01635 -0.00003 -0.00241 67 3PX -0.00725 0.00352 0.00488 0.00000 0.00095 68 3PY -0.01481 -0.00342 0.00571 -0.00002 -0.00117 69 3PZ 0.00003 -0.00002 -0.00001 -0.02590 0.00000 70 4XX -0.00420 -0.00051 0.00223 0.00000 0.00030 71 4YY 0.00516 0.00147 -0.00443 0.00000 -0.00048 72 4ZZ 0.00024 0.00033 -0.00003 0.00000 0.00006 73 4XY 0.00139 -0.00168 -0.00035 0.00000 -0.00017 74 4XZ 0.00000 0.00000 0.00000 0.00741 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00291 0.00000 76 6 C 1S 0.02583 -0.00906 -0.00847 0.00000 -0.00002 77 2S -0.03718 0.01206 0.01129 -0.00001 -0.00008 78 2PX -0.04232 -0.00444 0.02060 -0.00001 0.00174 79 2PY -0.03960 0.02059 -0.00717 0.00000 -0.00209 80 2PZ 0.00004 -0.00001 -0.00002 -0.10774 0.00000 81 3S -0.06138 0.01798 0.01683 0.00002 0.00079 82 3PX -0.01799 -0.00195 0.00565 0.00001 0.00205 83 3PY -0.01683 0.00563 -0.00270 0.00002 -0.00158 84 3PZ 0.00003 -0.00001 -0.00001 -0.08473 0.00000 85 4XX 0.00079 -0.00205 0.00158 0.00000 -0.00007 86 4YY 0.00083 0.00151 -0.00208 0.00000 0.00016 87 4ZZ 0.00126 -0.00024 -0.00023 0.00000 -0.00002 88 4XY -0.00035 -0.00050 -0.00074 0.00000 0.00020 89 4XZ 0.00000 0.00000 0.00000 -0.00023 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00022 0.00000 91 7 H 1S 0.03804 -0.02214 0.01920 0.00000 -0.00201 92 2S 0.03900 -0.03192 0.02290 -0.00001 -0.00178 93 3PX 0.00073 -0.00012 0.00009 0.00000 -0.00001 94 3PY -0.00038 0.00018 -0.00045 0.00000 0.00012 95 3PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 96 8 H 1S -0.05382 0.01298 -0.00239 0.00000 -0.00218 97 2S -0.05087 0.02162 -0.01214 0.00001 -0.00536 98 3PX 0.00112 -0.00128 0.00114 0.00000 0.00006 99 3PY 0.00161 0.00007 -0.00024 0.00000 -0.00018 100 3PZ 0.00000 0.00000 0.00000 0.00335 0.00000 101 9 H 1S 0.10046 0.05696 0.05331 0.00000 0.00052 102 2S 0.03632 0.04757 0.04454 0.00000 0.00166 103 3PX -0.00616 -0.00063 -0.00265 0.00000 -0.00012 104 3PY -0.00576 -0.00265 -0.00027 0.00000 0.00022 105 3PZ 0.00000 0.00000 0.00000 0.00548 0.00000 106 10 H 1S -0.05383 -0.00150 0.01312 0.00000 0.00461 107 2S -0.05089 -0.01065 0.02239 0.00001 0.00627 108 3PX 0.00168 -0.00017 -0.00001 0.00000 -0.00004 109 3PY 0.00101 0.00107 -0.00136 0.00000 -0.00015 110 3PZ 0.00000 0.00000 0.00000 0.00335 0.00000 111 11 H 1S 0.03803 0.01770 -0.02337 0.00000 -0.00063 112 2S 0.03899 0.02074 -0.03337 -0.00001 -0.00163 113 3PX -0.00033 -0.00043 0.00020 0.00000 -0.00001 114 3PY 0.00075 0.00011 -0.00014 0.00000 0.00003 115 3PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 116 12 H 1S 0.01791 -0.00302 -0.00283 0.00000 0.00058 117 2S 0.02104 -0.00674 -0.00630 0.00001 0.00107 118 3PX 0.00012 -0.00001 0.00022 0.00000 0.00003 119 3PY 0.00011 0.00022 -0.00004 0.00000 -0.00005 120 3PZ 0.00000 0.00000 0.00000 -0.00305 0.00000 41 42 43 44 45 41 4YY 0.00113 42 4ZZ 0.00028 0.00092 43 4XY 0.00003 -0.00005 0.00139 44 4XZ 0.00000 0.00000 0.00000 0.00048 45 4YZ 0.00000 0.00000 0.00000 -0.00021 0.00051 46 4 C 1S -0.00646 0.00196 0.00260 0.00000 0.00000 47 2S 0.01150 -0.00444 -0.00487 0.00000 0.00000 48 2PX -0.00713 0.00206 -0.01086 0.00000 0.00000 49 2PY 0.00342 -0.00605 -0.00732 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00272 -0.01255 51 3S 0.00954 -0.00237 -0.00643 0.00000 0.00000 52 3PX -0.00044 0.00067 -0.00264 0.00000 0.00000 53 3PY 0.00172 -0.00119 -0.00243 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00239 -0.00855 55 4XX -0.00045 0.00028 -0.00020 0.00000 0.00000 56 4YY -0.00003 -0.00045 0.00028 0.00000 0.00000 57 4ZZ -0.00043 0.00030 0.00022 0.00000 0.00000 58 4XY 0.00043 0.00018 0.00093 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00033 60 4YZ 0.00000 0.00000 0.00000 -0.00038 0.00003 61 5 C 1S -0.00135 0.00004 -0.00179 0.00000 0.00000 62 2S 0.00289 0.00019 0.00395 0.00000 0.00000 63 2PX 0.00549 -0.00009 0.00602 0.00000 0.00000 64 2PY 0.00698 -0.00039 0.00645 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00573 -0.00974 66 3S 0.00337 0.00024 0.00446 0.00000 0.00000 67 3PX 0.00107 0.00029 0.00331 0.00000 0.00000 68 3PY 0.00247 -0.00016 0.00189 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00454 -0.00654 70 4XX -0.00009 0.00008 -0.00018 0.00000 0.00000 71 4YY 0.00022 -0.00019 -0.00018 0.00000 0.00000 72 4ZZ -0.00018 0.00003 -0.00011 0.00000 0.00000 73 4XY 0.00048 -0.00009 0.00021 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00009 -0.00032 75 4YZ 0.00000 0.00000 0.00000 0.00003 -0.00034 76 6 C 1S -0.00005 -0.00044 0.00029 0.00000 0.00000 77 2S 0.00004 0.00053 -0.00104 0.00000 0.00000 78 2PX -0.00191 0.00010 -0.00062 0.00000 0.00000 79 2PY 0.00192 0.00009 -0.00030 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00030 -0.00028 81 3S 0.00083 0.00126 -0.00035 0.00000 0.00000 82 3PX -0.00151 0.00024 0.00050 0.00000 0.00000 83 3PY 0.00208 0.00023 0.00074 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00024 0.00022 85 4XX 0.00016 -0.00002 0.00020 0.00000 0.00000 86 4YY -0.00011 -0.00001 0.00013 0.00000 0.00000 87 4ZZ -0.00001 -0.00001 -0.00004 0.00000 0.00000 88 4XY 0.00013 -0.00004 0.00043 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00026 -0.00042 90 4YZ 0.00000 0.00000 0.00000 -0.00042 0.00031 91 7 H 1S -0.00042 -0.00002 -0.00169 0.00000 0.00000 92 2S -0.00129 -0.00033 -0.00300 0.00000 0.00000 93 3PX 0.00002 0.00002 0.00006 0.00000 0.00000 94 3PY -0.00003 0.00000 0.00010 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 -0.00023 0.00018 96 8 H 1S 0.00551 0.00062 -0.00756 0.00000 0.00000 97 2S 0.00703 0.00113 -0.00617 0.00000 0.00000 98 3PX -0.00013 -0.00008 -0.00024 0.00000 0.00000 99 3PY -0.00006 0.00005 0.00028 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 -0.00030 0.00011 101 9 H 1S -0.00088 -0.00608 0.01213 0.00000 0.00000 102 2S 0.00019 -0.00254 0.01274 0.00000 0.00000 103 3PX 0.00024 0.00036 -0.00022 0.00000 0.00000 104 3PY -0.00011 0.00034 -0.00023 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 -0.00015 -0.00014 106 10 H 1S -0.00127 0.00062 -0.00808 0.00000 0.00000 107 2S -0.00460 0.00113 -0.00706 0.00000 0.00000 108 3PX -0.00020 0.00004 0.00026 0.00000 0.00000 109 3PY 0.00010 -0.00009 -0.00024 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00009 -0.00031 111 11 H 1S -0.00181 -0.00002 -0.00180 0.00000 0.00000 112 2S -0.00143 -0.00033 -0.00301 0.00000 0.00000 113 3PX 0.00010 0.00000 0.00011 0.00000 0.00000 114 3PY -0.00002 0.00002 0.00005 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00016 -0.00024 116 12 H 1S 0.00042 0.00006 0.00137 0.00000 0.00000 117 2S 0.00070 -0.00008 0.00320 0.00000 0.00000 118 3PX -0.00004 0.00001 -0.00003 0.00000 0.00000 119 3PY 0.00003 0.00001 -0.00003 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 46 47 48 49 50 46 4 C 1S 2.05300 47 2S -0.06441 0.33149 48 2PX 0.00136 -0.00792 0.41738 49 2PY -0.00040 0.00239 0.00107 0.42050 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.32878 51 3S -0.16701 0.25725 -0.00201 0.00063 0.00000 52 3PX 0.00040 0.01823 0.11509 0.00323 0.00000 53 3PY -0.00012 -0.00552 0.00323 0.12485 -0.00001 54 3PZ 0.00000 0.00000 0.00000 -0.00001 0.22156 55 4XX -0.01659 -0.00418 0.00995 -0.01197 0.00000 56 4YY -0.01637 -0.00431 -0.00731 0.01117 0.00000 57 4ZZ -0.01121 -0.01609 -0.00026 0.00008 0.00000 58 4XY 0.00008 -0.00005 -0.01288 -0.01153 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00828 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00251 61 5 C 1S 0.01708 -0.03415 0.05878 0.05419 0.00001 62 2S -0.03415 0.05925 -0.11882 -0.11443 -0.00002 63 2PX -0.05797 0.12205 -0.16326 -0.16855 -0.00001 64 2PY -0.05506 0.11098 -0.16469 -0.14113 -0.00001 65 2PZ 0.00000 0.00000 0.00000 -0.00002 0.21365 66 3S 0.00388 0.02409 -0.12052 -0.07139 -0.00002 67 3PX -0.00905 0.02181 -0.03682 -0.07569 0.00000 68 3PY -0.00465 0.02853 -0.04628 -0.02011 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00001 0.13928 70 4XX -0.00221 0.00269 0.01029 -0.00552 0.00000 71 4YY -0.00154 0.00191 -0.00545 0.01221 0.00000 72 4ZZ 0.00196 -0.00444 0.00508 0.00388 0.00000 73 4XY -0.00589 0.01168 -0.00905 -0.00699 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00925 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00892 76 6 C 1S -0.00329 0.00845 -0.01391 -0.00525 0.00000 77 2S 0.00845 -0.01932 0.03605 0.01501 0.00000 78 2PX 0.01480 -0.03898 0.04906 0.01992 0.00000 79 2PY 0.00143 -0.00245 -0.00010 0.00877 0.00000 80 2PZ 0.00000 0.00001 -0.00001 0.00000 -0.01684 81 3S -0.00416 -0.01036 0.05521 -0.02021 0.00000 82 3PX 0.00211 -0.01425 0.03112 -0.01030 0.00000 83 3PY -0.00821 0.01069 -0.03571 -0.00752 0.00000 84 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.02541 85 4XX -0.00154 0.00333 -0.00807 -0.00563 0.00000 86 4YY 0.00061 -0.00096 0.00210 0.00160 0.00000 87 4ZZ 0.00004 0.00019 0.00040 0.00007 0.00000 88 4XY -0.00164 0.00366 -0.00611 -0.00507 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00934 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00636 91 7 H 1S -0.00085 0.00171 -0.00391 0.00119 0.00000 92 2S 0.00108 -0.00129 -0.00253 0.00078 0.00000 93 3PX -0.00003 0.00011 -0.00027 0.00004 0.00000 94 3PY 0.00001 -0.00003 0.00004 -0.00017 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00387 96 8 H 1S -0.00807 0.01918 -0.01002 0.03384 0.00000 97 2S -0.01285 0.02775 -0.02492 0.06600 0.00000 98 3PX 0.00034 -0.00067 0.00037 -0.00119 0.00000 99 3PY -0.00007 0.00005 -0.00014 0.00047 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00089 101 9 H 1S 0.01268 -0.02748 -0.01031 -0.04641 0.00000 102 2S 0.01646 -0.02998 -0.02735 -0.09216 -0.00001 103 3PX -0.00067 0.00132 -0.00061 0.00169 0.00000 104 3PY 0.00074 -0.00160 0.00019 -0.00521 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00508 106 10 H 1S -0.06232 0.11859 0.25521 -0.07751 0.00000 107 2S -0.01930 0.03685 0.23833 -0.07238 0.00000 108 3PX 0.00560 -0.01013 -0.00733 0.00441 0.00000 109 3PY -0.00170 0.00308 0.00441 0.00585 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00807 111 11 H 1S 0.01268 -0.02748 0.01726 0.04430 0.00001 112 2S 0.01647 -0.02999 0.02855 0.09180 0.00001 113 3PX -0.00097 0.00199 -0.00291 -0.00324 0.00000 114 3PY -0.00024 0.00059 -0.00173 -0.00292 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00509 116 12 H 1S -0.00807 0.01918 -0.02713 -0.02254 0.00000 117 2S -0.01285 0.02774 -0.05740 -0.04097 0.00000 118 3PX 0.00032 -0.00058 0.00102 0.00083 0.00000 119 3PY -0.00013 0.00033 -0.00022 -0.00017 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00088 51 52 53 54 55 51 3S 0.22545 52 3PX 0.01164 0.03585 53 3PY -0.00352 0.00264 0.04377 54 3PZ 0.00000 0.00000 -0.00001 0.15059 55 4XX -0.00117 0.00166 -0.00251 0.00000 0.00133 56 4YY -0.00456 -0.00185 0.00257 0.00000 -0.00069 57 4ZZ -0.01124 -0.00097 0.00030 0.00000 0.00024 58 4XY -0.00131 -0.00275 -0.00262 0.00000 -0.00013 59 4XZ 0.00000 0.00000 0.00000 -0.00532 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00161 0.00000 61 5 C 1S 0.00388 0.00523 0.00872 0.00000 -0.00221 62 2S 0.02409 -0.02991 -0.01987 -0.00001 0.00325 63 2PX 0.07921 -0.02823 -0.07627 0.00000 -0.01088 64 2PY 0.11551 -0.04684 -0.02869 -0.00001 0.00715 65 2PZ -0.00005 0.00003 -0.00002 0.13928 0.00000 66 3S -0.00352 -0.02811 -0.00473 -0.00001 0.00084 67 3PX 0.00657 -0.00421 -0.02852 0.00000 -0.00234 68 3PY 0.02774 -0.01146 -0.00156 0.00000 0.00097 69 3PZ -0.00003 0.00002 -0.00001 0.09178 0.00000 70 4XX 0.00397 0.00252 -0.00133 0.00000 0.00074 71 4YY -0.00041 -0.00059 0.00281 0.00000 -0.00096 72 4ZZ -0.00237 0.00122 0.00062 0.00000 -0.00009 73 4XY 0.01073 -0.00212 -0.00338 0.00000 -0.00029 74 4XZ 0.00000 0.00000 0.00000 0.00675 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00577 0.00000 76 6 C 1S -0.00415 0.00173 -0.00828 0.00000 -0.00225 77 2S -0.01037 0.00807 0.01586 0.00000 0.00500 78 2PX -0.04063 0.00536 0.04202 0.00000 0.01263 79 2PY -0.04254 0.01666 0.01825 0.00000 -0.00237 80 2PZ -0.00004 0.00003 -0.00001 -0.02543 0.00000 81 3S 0.00145 0.01526 0.00626 0.00000 0.00527 82 3PX -0.01646 0.00579 0.00473 0.00000 0.00434 83 3PY -0.00112 -0.00357 0.00344 0.00000 -0.00156 84 3PZ -0.00003 0.00002 0.00000 -0.02591 0.00000 85 4XX 0.00386 -0.00276 -0.00127 0.00000 0.00026 86 4YY -0.00290 0.00133 -0.00066 0.00000 -0.00047 87 4ZZ 0.00024 0.00014 -0.00030 0.00000 -0.00020 88 4XY 0.00398 -0.00181 -0.00316 0.00000 -0.00021 89 4XZ 0.00000 0.00000 0.00000 0.00622 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00497 0.00000 91 7 H 1S 0.01791 -0.00396 0.00120 0.00000 0.00149 92 2S 0.02104 -0.00883 0.00268 0.00000 0.00320 93 3PX 0.00015 0.00015 -0.00012 0.00000 -0.00003 94 3PY -0.00005 -0.00012 -0.00021 0.00000 0.00004 95 3PZ 0.00000 0.00000 0.00000 -0.00305 0.00000 96 8 H 1S 0.03803 0.00556 0.02878 0.00000 -0.00209 97 2S 0.03899 0.00388 0.03911 0.00000 -0.00366 98 3PX 0.00004 -0.00025 -0.00026 0.00000 0.00010 99 3PY -0.00082 -0.00017 -0.00032 0.00000 -0.00001 100 3PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 101 9 H 1S -0.05383 0.00445 -0.01243 0.00000 -0.00208 102 2S -0.05088 0.00032 -0.02479 -0.00001 -0.00070 103 3PX 0.00196 0.00002 0.00069 0.00000 -0.00002 104 3PY -0.00017 -0.00039 -0.00155 0.00000 0.00029 105 3PZ 0.00000 0.00000 0.00000 0.00335 0.00000 106 10 H 1S 0.10047 0.07463 -0.02268 0.00000 0.00857 107 2S 0.03632 0.06234 -0.01896 0.00000 0.01012 108 3PX -0.00807 -0.00266 0.00148 0.00000 -0.00018 109 3PY 0.00245 0.00148 0.00176 0.00000 -0.00008 110 3PZ 0.00000 0.00000 0.00000 0.00548 0.00000 111 11 H 1S -0.05381 0.01059 0.00787 0.00000 -0.00587 112 2S -0.05087 0.01403 0.02044 0.00000 -0.00718 113 3PX 0.00172 -0.00060 -0.00132 0.00000 -0.00011 114 3PY -0.00095 -0.00024 -0.00093 0.00000 -0.00010 115 3PZ 0.00000 0.00000 0.00000 0.00335 0.00000 116 12 H 1S 0.03804 -0.01139 -0.02700 0.00000 -0.00286 117 2S 0.03900 -0.01853 -0.03463 0.00000 -0.00374 118 3PX 0.00049 -0.00007 0.00009 0.00000 0.00011 119 3PY 0.00066 0.00000 -0.00049 0.00000 -0.00012 120 3PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 56 57 58 59 60 56 4YY 0.00121 57 4ZZ 0.00031 0.00092 58 4XY 0.00008 0.00003 0.00121 59 4XZ 0.00000 0.00000 0.00000 0.00032 60 4YZ 0.00000 0.00000 0.00000 0.00012 0.00067 61 5 C 1S -0.00153 0.00196 -0.00589 0.00000 0.00000 62 2S 0.00134 -0.00444 0.01163 0.00000 0.00000 63 2PX 0.00388 -0.00421 0.00878 0.00000 0.00000 64 2PY -0.01154 -0.00481 0.00720 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00951 -0.00864 66 3S 0.00272 -0.00237 0.01097 0.00000 0.00000 67 3PX 0.00074 -0.00070 0.00378 0.00000 0.00000 68 3PY -0.00280 -0.00117 0.00162 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00621 -0.00635 70 4XX -0.00072 -0.00013 -0.00025 0.00000 0.00000 71 4YY 0.00079 -0.00004 -0.00019 0.00000 0.00000 72 4ZZ -0.00007 0.00030 -0.00046 0.00000 0.00000 73 4XY -0.00018 -0.00046 0.00034 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00041 75 4YZ 0.00000 0.00000 0.00000 -0.00030 -0.00003 76 6 C 1S 0.00131 0.00004 0.00001 0.00000 0.00000 77 2S -0.00264 0.00019 -0.00027 0.00000 0.00000 78 2PX -0.00550 -0.00039 0.00093 0.00000 0.00000 79 2PY 0.00139 -0.00011 0.00022 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00557 -0.00983 81 3S -0.00432 0.00024 0.00066 0.00000 0.00000 82 3PX -0.00221 0.00001 -0.00004 0.00000 0.00000 83 3PY 0.00046 -0.00033 0.00182 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00339 -0.00720 85 4XX -0.00017 -0.00019 0.00047 0.00000 0.00000 86 4YY 0.00034 0.00008 -0.00013 0.00000 0.00000 87 4ZZ 0.00009 0.00003 -0.00007 0.00000 0.00000 88 4XY -0.00017 -0.00009 0.00016 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00036 -0.00029 90 4YZ 0.00000 0.00000 0.00000 0.00006 0.00011 91 7 H 1S -0.00049 0.00006 -0.00076 0.00000 0.00000 92 2S -0.00143 -0.00008 -0.00179 0.00000 0.00000 93 3PX 0.00001 0.00001 0.00004 0.00000 0.00000 94 3PY -0.00003 0.00000 0.00004 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 96 8 H 1S -0.00034 -0.00002 0.00164 0.00000 0.00000 97 2S 0.00059 -0.00033 0.00174 0.00000 0.00000 98 3PX -0.00002 0.00001 -0.00011 0.00000 0.00000 99 3PY 0.00004 -0.00002 -0.00004 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00004 0.00029 101 9 H 1S 0.00542 0.00062 0.00762 0.00000 0.00000 102 2S 0.00236 0.00113 0.00928 0.00000 0.00000 103 3PX -0.00022 0.00000 -0.00006 0.00000 0.00000 104 3PY -0.00035 0.00010 -0.00006 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00032 106 10 H 1S -0.00892 -0.00608 -0.00676 0.00000 0.00000 107 2S -0.00826 -0.00254 -0.00710 0.00000 0.00000 108 3PX 0.00034 0.00048 0.00010 0.00000 0.00000 109 3PY 0.00004 -0.00014 -0.00027 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 -0.00019 0.00006 111 11 H 1S 0.00920 0.00062 0.00110 0.00000 0.00000 112 2S 0.00885 0.00113 -0.00190 0.00000 0.00000 113 3PX -0.00006 -0.00006 0.00011 0.00000 0.00000 114 3PY 0.00028 -0.00008 0.00031 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00023 -0.00023 116 12 H 1S 0.00043 -0.00002 0.00031 0.00000 0.00000 117 2S 0.00067 -0.00033 0.00160 0.00000 0.00000 118 3PX -0.00005 0.00002 -0.00004 0.00000 0.00000 119 3PY 0.00005 0.00001 -0.00003 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00012 -0.00026 61 62 63 64 65 61 5 C 1S 2.05300 62 2S -0.06441 0.33149 63 2PX 0.00032 -0.00187 0.42063 64 2PY -0.00139 0.00807 0.00085 0.41726 65 2PZ 0.00000 -0.00001 0.00000 0.00000 0.32878 66 3S -0.16701 0.25725 -0.00048 0.00205 0.00003 67 3PX 0.00010 0.00430 0.12522 0.00257 0.00000 68 3PY -0.00040 -0.01855 0.00258 0.11471 0.00003 69 3PZ 0.00000 -0.00001 0.00000 0.00000 0.22156 70 4XX -0.01637 -0.00431 -0.00915 0.00933 0.00000 71 4YY -0.01659 -0.00417 0.00977 -0.01202 0.00000 72 4ZZ -0.01122 -0.01609 -0.00006 0.00027 0.00000 73 4XY 0.00006 -0.00004 0.01392 0.01056 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00195 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00842 76 6 C 1S 0.01707 -0.03413 0.07630 -0.02380 -0.00001 77 2S -0.03413 0.05921 -0.15847 0.04568 0.00002 78 2PX -0.07664 0.15711 -0.29096 0.09096 0.00003 79 2PY 0.02266 -0.05020 0.09480 -0.01347 -0.00001 80 2PZ 0.00001 -0.00002 0.00003 -0.00001 0.21350 81 3S 0.00388 0.02408 -0.12208 0.06871 -0.00002 82 3PX -0.00856 0.03563 -0.07715 0.02304 -0.00001 83 3PY 0.00551 -0.00460 0.05245 0.02020 -0.00002 84 3PZ 0.00000 -0.00001 0.00001 0.00000 0.13919 85 4XX -0.00612 0.01086 -0.00196 0.00845 0.00000 86 4YY 0.00238 -0.00626 0.01017 -0.00930 0.00000 87 4ZZ 0.00196 -0.00444 0.00590 -0.00245 0.00000 88 4XY 0.00328 -0.00623 0.00903 0.00907 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.01234 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00355 91 7 H 1S -0.00807 0.01918 -0.03310 0.01224 0.00000 92 2S -0.01286 0.02775 -0.06420 0.02924 0.00001 93 3PX 0.00005 0.00000 0.00039 -0.00014 0.00000 94 3PY -0.00034 0.00067 -0.00119 0.00046 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00088 96 8 H 1S -0.00085 0.00171 -0.00093 0.00399 0.00000 97 2S 0.00108 -0.00129 -0.00062 0.00258 -0.00002 98 3PX -0.00001 0.00003 -0.00016 0.00003 0.00000 99 3PY 0.00003 -0.00011 0.00003 -0.00028 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00387 101 9 H 1S -0.00807 0.01918 0.02429 0.02558 0.00000 102 2S -0.01286 0.02775 0.04468 0.05457 0.00001 103 3PX 0.00011 -0.00029 -0.00013 -0.00015 0.00000 104 3PY -0.00033 0.00060 0.00090 0.00097 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00088 106 10 H 1S 0.01268 -0.02748 -0.04534 -0.01429 0.00000 107 2S 0.01647 -0.02999 -0.09349 -0.02240 -0.00001 108 3PX 0.00030 -0.00073 -0.00325 -0.00171 0.00000 109 3PY 0.00095 -0.00194 -0.00321 -0.00258 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00509 111 11 H 1S -0.06232 0.11858 0.06043 -0.25979 0.00000 112 2S -0.01929 0.03685 0.05644 -0.24261 0.00001 113 3PX 0.00133 -0.00240 0.00638 0.00350 0.00000 114 3PY -0.00570 0.01031 0.00350 -0.00785 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00807 116 12 H 1S 0.01268 -0.02748 0.04699 0.00721 -0.00001 117 2S 0.01646 -0.02998 0.09377 0.02118 -0.00002 118 3PX -0.00069 0.00151 -0.00507 0.00048 0.00000 119 3PY 0.00072 -0.00142 0.00199 -0.00076 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00508 66 67 68 69 70 66 3S 0.22546 67 3PX 0.00274 0.04408 68 3PY -0.01184 0.00210 0.03554 69 3PZ 0.00002 0.00000 0.00002 0.15058 70 4XX -0.00470 -0.00210 0.00230 0.00000 0.00123 71 4YY -0.00103 0.00205 -0.00210 0.00000 -0.00071 72 4ZZ -0.01124 -0.00023 0.00099 0.00000 0.00031 73 4XY -0.00104 0.00314 0.00225 0.00000 0.00007 74 4XZ 0.00000 0.00000 0.00000 -0.00126 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00542 0.00000 76 6 C 1S 0.00389 0.01017 -0.00018 0.00000 -0.00612 77 2S 0.02406 -0.03216 0.01599 0.00001 0.01055 78 2PX 0.13964 -0.08191 0.01590 0.00002 0.00212 79 2PY -0.01082 0.04532 0.02498 0.00000 -0.00660 80 2PZ 0.00002 0.00001 0.00003 0.13919 0.00000 81 3S -0.00352 -0.01816 0.02201 -0.00002 0.01048 82 3PX 0.02733 -0.01956 0.00263 -0.00001 0.00085 83 3PY 0.00819 0.01968 0.01378 -0.00001 -0.00275 84 3PZ 0.00002 0.00000 0.00002 0.09173 0.00000 85 4XX 0.00873 -0.00137 0.00083 0.00000 0.00006 86 4YY -0.00517 0.00361 -0.00176 0.00000 -0.00040 87 4ZZ -0.00237 0.00114 -0.00074 0.00000 -0.00042 88 4XY -0.00755 0.00301 0.00230 0.00000 0.00035 89 4XZ 0.00000 0.00000 0.00000 0.00837 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00296 0.00000 91 7 H 1S 0.03804 -0.02909 -0.00364 0.00000 -0.00016 92 2S 0.03900 -0.03927 -0.00127 0.00001 0.00077 93 3PX 0.00082 -0.00035 -0.00016 0.00000 -0.00004 94 3PY -0.00009 -0.00025 -0.00022 0.00000 0.00003 95 3PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 96 8 H 1S 0.01792 -0.00094 0.00403 0.00000 -0.00056 97 2S 0.02105 -0.00209 0.00899 -0.00001 -0.00161 98 3PX 0.00004 -0.00022 -0.00010 0.00000 0.00003 99 3PY -0.00016 -0.00010 0.00017 0.00000 -0.00002 100 3PZ 0.00000 0.00000 0.00000 -0.00305 0.00000 101 9 H 1S 0.03804 0.02770 0.00958 0.00000 0.00045 102 2S 0.03900 0.03579 0.01620 0.00001 0.00084 103 3PX -0.00069 -0.00049 0.00003 0.00000 -0.00004 104 3PY -0.00044 0.00012 -0.00008 0.00000 0.00006 105 3PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 106 10 H 1S -0.05381 -0.00856 -0.01005 0.00000 0.00926 107 2S -0.05087 -0.02132 -0.01265 -0.00001 0.00856 108 3PX 0.00083 -0.00103 -0.00021 0.00000 -0.00031 109 3PY -0.00178 -0.00129 -0.00050 0.00000 0.00007 110 3PZ 0.00000 0.00000 0.00000 0.00335 0.00000 111 11 H 1S 0.10047 0.01768 -0.07598 0.00000 -0.00962 112 2S 0.03632 0.01478 -0.06347 0.00001 -0.00899 113 3PX -0.00191 0.00194 0.00117 0.00000 -0.00003 114 3PY 0.00821 0.00117 -0.00284 0.00000 -0.00035 115 3PZ 0.00000 0.00000 0.00000 0.00548 0.00000 116 12 H 1S -0.05383 0.01211 -0.00526 0.00000 0.00626 117 2S -0.05088 0.02471 -0.00196 -0.00001 0.00341 118 3PX 0.00004 -0.00152 -0.00029 0.00000 0.00037 119 3PY -0.00196 0.00079 -0.00001 0.00000 0.00020 120 3PZ 0.00000 0.00000 0.00000 0.00335 0.00000 71 72 73 74 75 71 4YY 0.00136 72 4ZZ 0.00024 0.00092 73 4XY -0.00011 0.00002 0.00118 74 4XZ 0.00000 0.00000 0.00000 0.00068 75 4YZ 0.00000 0.00000 0.00000 0.00009 0.00030 76 6 C 1S 0.00237 0.00196 0.00329 0.00000 0.00000 77 2S -0.00595 -0.00444 -0.00677 0.00000 0.00000 78 2PX -0.00942 -0.00627 -0.00972 0.00000 0.00000 79 2PY 0.01046 0.00124 -0.00906 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.01223 0.00392 81 3S -0.00692 -0.00237 -0.00454 0.00000 0.00000 82 3PX -0.00323 -0.00136 -0.00251 0.00000 0.00000 83 3PY 0.00322 0.00002 -0.00104 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00860 0.00220 85 4XX -0.00053 -0.00040 0.00049 0.00000 0.00000 86 4YY 0.00071 0.00024 -0.00012 0.00000 0.00000 87 4ZZ 0.00026 0.00030 0.00024 0.00000 0.00000 88 4XY -0.00021 0.00027 0.00084 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00002 0.00033 90 4YZ 0.00000 0.00000 0.00000 -0.00039 -0.00007 91 7 H 1S -0.00227 -0.00002 0.00149 0.00000 0.00000 92 2S -0.00384 -0.00033 0.00140 0.00000 0.00000 93 3PX 0.00000 0.00002 0.00006 0.00000 0.00000 94 3PY -0.00012 -0.00001 0.00010 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 -0.00029 -0.00002 96 8 H 1S 0.00157 0.00006 -0.00061 0.00000 0.00000 97 2S 0.00338 -0.00008 -0.00142 0.00000 0.00000 98 3PX -0.00003 0.00000 -0.00005 0.00000 0.00000 99 3PY 0.00004 -0.00001 -0.00003 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 101 9 H 1S -0.00288 -0.00002 0.00005 0.00000 0.00000 102 2S -0.00390 -0.00033 0.00125 0.00000 0.00000 103 3PX 0.00011 -0.00001 0.00004 0.00000 0.00000 104 3PY -0.00012 -0.00002 0.00003 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00027 0.00011 106 10 H 1S -0.00593 0.00062 -0.00006 0.00000 0.00000 107 2S -0.00690 0.00113 -0.00311 0.00000 0.00000 108 3PX 0.00014 0.00008 -0.00028 0.00000 0.00000 109 3PY 0.00011 0.00005 -0.00009 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00024 0.00021 111 11 H 1S 0.00927 -0.00608 -0.00537 0.00000 0.00000 112 2S 0.01085 -0.00254 -0.00564 0.00000 0.00000 113 3PX 0.00007 0.00011 0.00028 0.00000 0.00000 114 3PY 0.00019 -0.00049 -0.00008 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00020 116 12 H 1S -0.00292 0.00062 0.00698 0.00000 0.00000 117 2S -0.00175 0.00113 0.00897 0.00000 0.00000 118 3PX -0.00029 -0.00010 0.00002 0.00000 0.00000 119 3PY 0.00004 0.00001 0.00004 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00031 0.00008 76 77 78 79 80 76 6 C 1S 2.05301 77 2S -0.06441 0.33149 78 2PX -0.00103 0.00603 0.41880 79 2PY -0.00098 0.00566 -0.00189 0.41909 80 2PZ 0.00000 0.00001 0.00000 0.00000 0.32877 81 3S -0.16702 0.25727 0.00157 0.00144 -0.00003 82 3PX -0.00031 -0.01388 0.11961 -0.00583 -0.00002 83 3PY -0.00029 -0.01301 -0.00583 0.12035 -0.00002 84 3PZ 0.00000 0.00001 0.00001 0.00000 0.22157 85 4XX -0.01649 -0.00424 0.00882 -0.01279 0.00000 86 4YY -0.01647 -0.00424 -0.01083 0.01090 0.00000 87 4ZZ -0.01121 -0.01610 0.00020 0.00019 0.00000 88 4XY -0.00015 0.00009 -0.01256 -0.01015 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00631 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00591 91 7 H 1S 0.01268 -0.02748 0.02973 -0.03710 0.00000 92 2S 0.01647 -0.02999 0.06523 -0.07062 0.00001 93 3PX 0.00027 -0.00048 -0.00077 0.00050 0.00000 94 3PY 0.00096 -0.00202 0.00200 -0.00506 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00509 96 8 H 1S -0.00807 0.01918 -0.00595 0.03477 0.00000 97 2S -0.01285 0.02775 -0.00678 0.07020 -0.00002 98 3PX -0.00027 0.00058 -0.00014 0.00089 0.00000 99 3PY -0.00021 0.00034 -0.00016 0.00098 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00088 101 9 H 1S -0.00085 0.00171 0.00299 0.00279 0.00000 102 2S 0.00108 -0.00129 0.00195 0.00180 0.00002 103 3PX 0.00002 -0.00008 -0.00022 -0.00006 0.00000 104 3PY 0.00002 -0.00008 -0.00006 -0.00021 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00387 106 10 H 1S -0.00807 0.01918 0.03431 -0.00824 -0.00001 107 2S -0.01285 0.02774 0.06961 -0.01142 -0.00002 108 3PX -0.00023 0.00038 0.00103 -0.00024 0.00000 109 3PY -0.00026 0.00056 0.00081 -0.00018 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00088 111 11 H 1S 0.01268 -0.02748 -0.03505 0.03213 0.00001 112 2S 0.01647 -0.02999 -0.06615 0.06977 0.00001 113 3PX 0.00097 -0.00205 -0.00488 0.00227 0.00000 114 3PY 0.00021 -0.00034 0.00077 -0.00095 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00508 116 12 H 1S -0.06232 0.11859 -0.19473 -0.18226 0.00001 117 2S -0.01930 0.03687 -0.18185 -0.17020 0.00000 118 3PX -0.00427 0.00773 -0.00126 -0.00791 0.00000 119 3PY -0.00400 0.00723 -0.00791 -0.00021 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00807 81 82 83 84 85 81 3S 0.22548 82 3PX -0.00885 0.03951 83 3PY -0.00830 -0.00475 0.04012 84 3PZ -0.00002 -0.00001 -0.00002 0.15060 85 4XX -0.00273 0.00228 -0.00257 0.00000 0.00114 86 4YY -0.00300 -0.00214 0.00271 0.00000 -0.00056 87 4ZZ -0.01124 0.00074 0.00069 0.00000 0.00027 88 4XY 0.00235 -0.00263 -0.00210 0.00000 0.00006 89 4XZ 0.00000 0.00000 0.00000 0.00406 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00380 0.00000 91 7 H 1S -0.05382 0.00151 -0.01311 0.00000 0.00461 92 2S -0.05087 0.01067 -0.02238 0.00001 0.00627 93 3PX -0.00168 -0.00017 -0.00001 0.00000 0.00004 94 3PY -0.00101 0.00107 -0.00136 0.00000 0.00015 95 3PZ 0.00000 0.00000 0.00000 0.00335 0.00000 96 8 H 1S 0.03804 -0.01769 0.02336 0.00000 -0.00063 97 2S 0.03900 -0.02073 0.03336 -0.00001 -0.00163 98 3PX 0.00033 -0.00043 0.00020 0.00000 0.00001 99 3PY -0.00075 0.00012 -0.00014 0.00000 -0.00003 100 3PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 101 9 H 1S 0.01791 0.00302 0.00282 0.00000 0.00058 102 2S 0.02104 0.00674 0.00630 0.00001 0.00107 103 3PX -0.00012 -0.00001 0.00022 0.00000 -0.00003 104 3PY -0.00011 0.00022 -0.00004 0.00000 0.00005 105 3PZ 0.00000 0.00000 0.00000 -0.00305 0.00000 106 10 H 1S 0.03804 0.02214 -0.01920 -0.00001 -0.00201 107 2S 0.03899 0.03193 -0.02290 -0.00001 -0.00178 108 3PX -0.00073 -0.00012 0.00009 0.00000 0.00001 109 3PY 0.00038 0.00018 -0.00045 0.00000 -0.00012 110 3PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 111 11 H 1S -0.05383 -0.01299 0.00237 0.00000 -0.00217 112 2S -0.05089 -0.02163 0.01212 0.00001 -0.00536 113 3PX -0.00112 -0.00128 0.00114 0.00000 -0.00006 114 3PY -0.00161 0.00007 -0.00024 0.00000 0.00018 115 3PZ 0.00000 0.00000 0.00000 0.00335 0.00000 116 12 H 1S 0.10047 -0.05696 -0.05330 0.00000 0.00052 117 2S 0.03632 -0.04759 -0.04452 -0.00001 0.00166 118 3PX 0.00616 -0.00063 -0.00265 0.00000 0.00012 119 3PY 0.00576 -0.00265 -0.00028 0.00000 -0.00022 120 3PZ 0.00000 0.00000 0.00000 0.00548 0.00000 86 87 88 89 90 86 4YY 0.00113 87 4ZZ 0.00028 0.00092 88 4XY 0.00003 -0.00005 0.00139 89 4XZ 0.00000 0.00000 0.00000 0.00048 90 4YZ 0.00000 0.00000 0.00000 -0.00021 0.00051 91 7 H 1S -0.00128 0.00062 -0.00808 0.00000 0.00000 92 2S -0.00460 0.00113 -0.00706 0.00000 0.00000 93 3PX 0.00020 -0.00004 -0.00026 0.00000 0.00000 94 3PY -0.00010 0.00009 0.00024 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00031 96 8 H 1S -0.00181 -0.00002 -0.00180 0.00000 0.00000 97 2S -0.00143 -0.00033 -0.00301 0.00000 0.00000 98 3PX -0.00010 0.00000 -0.00011 0.00000 0.00000 99 3PY 0.00002 -0.00002 -0.00005 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 -0.00016 0.00024 101 9 H 1S 0.00042 0.00006 0.00137 0.00000 0.00000 102 2S 0.00070 -0.00008 0.00320 0.00000 0.00000 103 3PX 0.00004 -0.00001 0.00003 0.00000 0.00000 104 3PY -0.00003 -0.00001 0.00003 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 106 10 H 1S -0.00042 -0.00002 -0.00169 0.00000 0.00000 107 2S -0.00129 -0.00033 -0.00300 0.00000 0.00000 108 3PX -0.00002 -0.00002 -0.00006 0.00000 0.00000 109 3PY 0.00003 0.00000 -0.00010 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00023 -0.00018 111 11 H 1S 0.00551 0.00062 -0.00756 0.00000 0.00000 112 2S 0.00703 0.00113 -0.00617 0.00000 0.00000 113 3PX 0.00013 0.00008 0.00024 0.00000 0.00000 114 3PY 0.00006 -0.00005 -0.00028 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00030 -0.00011 116 12 H 1S -0.00087 -0.00608 0.01213 0.00000 0.00000 117 2S 0.00020 -0.00254 0.01274 0.00000 0.00000 118 3PX -0.00024 -0.00036 0.00022 0.00000 0.00000 119 3PY 0.00011 -0.00034 0.00023 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00015 0.00014 91 92 93 94 95 91 7 H 1S 0.22183 92 2S 0.18331 0.17048 93 3PX 0.00915 0.00614 0.00050 94 3PY -0.00278 -0.00187 -0.00011 0.00016 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 96 8 H 1S -0.02242 -0.02447 -0.00081 -0.00056 0.00000 97 2S -0.02447 -0.02671 -0.00115 -0.00123 0.00000 98 3PX 0.00061 0.00130 -0.00005 -0.00006 0.00000 99 3PY 0.00078 0.00107 -0.00002 -0.00005 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 101 9 H 1S -0.01038 -0.02337 0.00030 0.00040 0.00000 102 2S -0.02336 -0.03768 0.00029 0.00090 0.00000 103 3PX -0.00045 -0.00066 0.00002 0.00002 0.00000 104 3PY 0.00022 0.00068 -0.00001 -0.00001 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 106 10 H 1S 0.00319 0.00792 -0.00022 0.00007 0.00000 107 2S 0.00792 0.01859 -0.00037 0.00011 0.00000 108 3PX 0.00022 0.00037 0.00000 0.00000 0.00000 109 3PY -0.00007 -0.00011 0.00000 0.00001 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 111 11 H 1S -0.01038 -0.02337 0.00003 -0.00050 0.00000 112 2S -0.02337 -0.03768 -0.00026 -0.00091 0.00000 113 3PX -0.00050 -0.00092 0.00001 -0.00003 0.00000 114 3PY 0.00006 -0.00020 0.00000 0.00001 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 116 12 H 1S -0.02242 -0.02448 -0.00036 0.00092 0.00000 117 2S -0.02448 -0.02673 -0.00027 0.00166 0.00000 118 3PX 0.00008 0.00049 -0.00001 0.00004 0.00000 119 3PY -0.00099 -0.00161 0.00000 -0.00009 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 96 97 98 99 100 96 8 H 1S 0.22183 97 2S 0.18332 0.17050 98 3PX 0.00217 0.00146 0.00015 99 3PY -0.00932 -0.00625 -0.00009 0.00052 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 101 9 H 1S -0.02242 -0.02448 -0.00089 0.00042 0.00000 102 2S -0.02448 -0.02673 -0.00164 0.00038 0.00000 103 3PX 0.00098 0.00157 -0.00009 0.00000 0.00000 104 3PY -0.00014 -0.00059 0.00005 -0.00001 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 106 10 H 1S -0.01038 -0.02337 0.00050 -0.00006 0.00000 107 2S -0.02337 -0.03768 0.00092 0.00020 0.00000 108 3PX -0.00003 0.00026 0.00001 0.00000 0.00000 109 3PY 0.00050 0.00091 -0.00003 0.00001 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 111 11 H 1S 0.00319 0.00792 -0.00005 0.00023 0.00000 112 2S 0.00792 0.01859 -0.00009 0.00038 0.00000 113 3PX 0.00005 0.00009 0.00001 0.00000 0.00000 114 3PY -0.00023 -0.00038 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 116 12 H 1S -0.01038 -0.02337 -0.00042 -0.00028 0.00000 117 2S -0.02337 -0.03768 -0.00092 -0.00023 0.00000 118 3PX -0.00019 -0.00063 -0.00001 -0.00001 0.00000 119 3PY 0.00046 0.00070 0.00003 0.00002 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 101 102 103 104 105 101 9 H 1S 0.22184 102 2S 0.18331 0.17048 103 3PX -0.00698 -0.00469 0.00035 104 3PY -0.00653 -0.00438 0.00021 0.00032 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 106 10 H 1S -0.02242 -0.02447 -0.00008 0.00099 0.00000 107 2S -0.02447 -0.02671 -0.00049 0.00161 0.00000 108 3PX 0.00037 0.00027 -0.00001 0.00000 0.00000 109 3PY -0.00092 -0.00166 0.00004 -0.00009 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 111 11 H 1S -0.01038 -0.02337 0.00019 -0.00046 0.00000 112 2S -0.02337 -0.03768 0.00063 -0.00070 0.00000 113 3PX 0.00042 0.00092 -0.00001 0.00003 0.00000 114 3PY 0.00028 0.00023 -0.00001 0.00002 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 116 12 H 1S 0.00319 0.00792 0.00017 0.00016 0.00000 117 2S 0.00792 0.01859 0.00028 0.00027 0.00000 118 3PX -0.00017 -0.00028 0.00001 0.00000 0.00000 119 3PY -0.00016 -0.00027 0.00000 0.00001 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 106 107 108 109 110 106 10 H 1S 0.22184 107 2S 0.18331 0.17048 108 3PX -0.00915 -0.00614 0.00050 109 3PY 0.00278 0.00186 -0.00011 0.00016 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 111 11 H 1S -0.02242 -0.02447 0.00081 0.00056 0.00000 112 2S -0.02447 -0.02672 0.00115 0.00123 0.00000 113 3PX -0.00061 -0.00130 -0.00005 -0.00006 0.00000 114 3PY -0.00078 -0.00107 -0.00002 -0.00005 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 116 12 H 1S -0.01038 -0.02336 -0.00030 -0.00040 0.00000 117 2S -0.02337 -0.03768 -0.00029 -0.00090 0.00000 118 3PX 0.00045 0.00066 0.00002 0.00002 0.00000 119 3PY -0.00022 -0.00068 -0.00001 -0.00001 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 111 112 113 114 115 111 11 H 1S 0.22184 112 2S 0.18332 0.17050 113 3PX -0.00217 -0.00145 0.00015 114 3PY 0.00932 0.00625 -0.00009 0.00052 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 116 12 H 1S -0.02242 -0.02447 0.00089 -0.00043 0.00000 117 2S -0.02447 -0.02671 0.00164 -0.00038 0.00000 118 3PX -0.00098 -0.00157 -0.00009 0.00000 0.00000 119 3PY 0.00014 0.00059 0.00005 -0.00001 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 116 117 118 119 120 116 12 H 1S 0.22183 117 2S 0.18331 0.17048 118 3PX 0.00698 0.00468 0.00035 119 3PY 0.00654 0.00438 0.00021 0.00032 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05300 2 2S -0.01411 0.33149 3 2PX 0.00000 0.00000 0.41736 4 2PY 0.00000 0.00000 0.00000 0.42052 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.32878 6 3S -0.03077 0.20896 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06558 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07112 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12624 10 4XX -0.00131 -0.00297 0.00000 0.00000 0.00000 11 4YY -0.00130 -0.00306 0.00000 0.00000 0.00000 12 4ZZ -0.00089 -0.01143 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00052 -0.00149 -0.00129 0.00000 17 2S -0.00052 0.01060 0.02216 0.01997 0.00000 18 2PX -0.00147 0.02277 0.01977 0.03483 0.00000 19 2PY -0.00131 0.01937 0.03404 0.01321 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.02131 21 3S 0.00023 0.00812 0.02169 0.01201 0.00000 22 3PX -0.00082 0.00873 -0.00019 0.01575 0.00000 23 3PY -0.00039 0.01069 0.00963 -0.00066 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.03164 25 4XX -0.00005 0.00053 -0.00135 0.00138 0.00000 26 4YY -0.00003 0.00035 0.00133 -0.00126 0.00000 27 4ZZ 0.00000 -0.00035 -0.00046 -0.00033 0.00000 28 4XY -0.00020 0.00227 0.00158 0.00104 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00108 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00097 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00034 -0.00003 0.00000 33 2PX 0.00000 -0.00037 -0.00094 -0.00010 0.00000 34 2PY 0.00000 -0.00001 0.00000 0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 36 3S -0.00003 -0.00060 -0.00369 0.00031 0.00000 37 3PX 0.00005 -0.00227 -0.00476 0.00046 0.00000 38 3PY -0.00004 0.00040 0.00157 -0.00020 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 40 4XX 0.00000 0.00003 0.00015 0.00003 0.00000 41 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00004 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 48 2PX 0.00000 -0.00003 -0.00008 -0.00002 0.00000 49 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 51 3S 0.00005 -0.00088 -0.00169 -0.00016 0.00000 52 3PX 0.00009 -0.00118 -0.00094 -0.00034 0.00000 53 3PY 0.00001 -0.00011 -0.00034 -0.00013 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00159 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00009 -0.00014 -0.00023 0.00000 63 2PX 0.00000 -0.00021 -0.00023 -0.00036 0.00000 64 2PY 0.00000 -0.00017 -0.00014 -0.00030 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 66 3S -0.00003 -0.00060 -0.00268 -0.00070 0.00000 67 3PX 0.00010 -0.00199 -0.00230 -0.00217 0.00000 68 3PY -0.00009 0.00011 0.00036 0.00118 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00002 0.00002 0.00006 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00003 0.00003 0.00011 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00052 -0.00015 -0.00263 0.00000 77 2S -0.00052 0.01061 0.00203 0.04013 0.00000 78 2PX -0.00014 0.00230 -0.00019 0.00692 0.00000 79 2PY -0.00264 0.03986 0.00657 0.08858 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.02133 81 3S 0.00023 0.00813 0.00338 0.03033 0.00000 82 3PX -0.00014 0.00028 0.00510 0.00420 0.00000 83 3PY -0.00108 0.01914 0.00150 0.01373 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03167 85 4XX 0.00001 -0.00063 0.00006 -0.00168 0.00000 86 4YY -0.00025 0.00336 0.00089 0.00122 0.00000 87 4ZZ 0.00000 -0.00035 -0.00006 -0.00074 0.00000 88 4XY -0.00004 0.00042 0.00127 0.00096 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00010 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00195 91 7 H 1S -0.00208 0.03275 0.09079 0.00839 0.00000 92 2S -0.00179 0.01761 0.06061 0.00560 0.00000 93 3PX -0.00025 0.00285 0.00234 0.00064 0.00000 94 3PY -0.00002 0.00026 0.00064 0.00064 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00124 96 8 H 1S 0.00000 -0.00019 -0.00010 -0.00064 0.00000 97 2S 0.00022 -0.00315 -0.00112 -0.00940 0.00000 98 3PX 0.00000 0.00001 0.00000 0.00002 0.00000 99 3PY 0.00000 0.00000 0.00001 0.00004 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00014 0.00041 0.00012 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00014 0.00011 0.00042 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 -0.00019 -0.00004 -0.00070 0.00000 117 2S 0.00022 -0.00315 -0.00066 -0.00986 0.00000 118 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 119 3PY 0.00000 0.00001 0.00000 0.00008 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 6 7 8 9 10 6 3S 0.22545 7 3PX 0.00000 0.03585 8 3PY 0.00000 0.00000 0.04377 9 3PZ 0.00000 0.00000 0.00000 0.15059 10 4XX -0.00074 0.00000 0.00000 0.00000 0.00133 11 4YY -0.00287 0.00000 0.00000 0.00000 -0.00023 12 4ZZ -0.00708 0.00000 0.00000 0.00000 0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00023 -0.00047 -0.00074 0.00000 -0.00005 17 2S 0.00812 0.01198 0.00744 0.00000 0.00065 18 2PX 0.01425 -0.00014 0.01587 0.00000 -0.00143 19 2PY 0.01945 0.00975 -0.00094 0.00000 0.00178 20 2PZ 0.00000 0.00000 0.00000 0.03164 0.00000 21 3S -0.00195 0.01238 0.00195 0.00000 0.00024 22 3PX 0.00289 -0.00088 0.00930 0.00000 -0.00058 23 3PY 0.01143 0.00374 -0.00039 0.00000 0.00035 24 3PZ 0.00000 0.00000 0.00000 0.05098 0.00000 25 4XX 0.00116 -0.00062 0.00047 0.00000 0.00009 26 4YY -0.00012 0.00022 -0.00063 0.00000 -0.00028 27 4ZZ -0.00057 -0.00038 -0.00018 0.00000 -0.00001 28 4XY 0.00091 0.00001 -0.00004 0.00000 -0.00006 29 4XZ 0.00000 0.00000 0.00000 0.00077 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00062 0.00000 31 3 C 1S -0.00003 -0.00004 0.00004 0.00000 0.00000 32 2S -0.00060 -0.00128 -0.00059 0.00000 0.00004 33 2PX -0.00271 -0.00082 -0.00186 0.00000 0.00024 34 2PY -0.00066 -0.00073 0.00048 0.00000 -0.00001 35 2PZ 0.00000 0.00000 0.00000 -0.00093 0.00000 36 3S 0.00025 -0.00479 -0.00046 0.00000 0.00039 37 3PX -0.00517 -0.00233 -0.00063 0.00000 0.00078 38 3PY -0.00008 0.00048 0.00048 0.00000 -0.00008 39 3PZ 0.00000 0.00000 0.00000 -0.00445 0.00000 40 4XX 0.00029 0.00050 0.00007 0.00000 0.00000 41 4YY -0.00011 -0.00015 0.00001 0.00000 0.00000 42 4ZZ 0.00001 -0.00001 0.00001 0.00000 0.00000 43 4XY 0.00006 0.00007 -0.00008 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00024 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 46 4 C 1S 0.00005 0.00009 0.00001 0.00000 0.00000 47 2S -0.00088 -0.00118 -0.00011 0.00000 0.00000 48 2PX -0.00169 -0.00094 -0.00034 0.00000 0.00000 49 2PY -0.00016 -0.00034 -0.00013 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00159 0.00000 51 3S -0.00586 -0.00466 -0.00043 0.00000 0.00002 52 3PX -0.00466 -0.00075 -0.00039 0.00000 0.00013 53 3PY -0.00043 -0.00039 -0.00040 0.00000 -0.00004 54 3PZ 0.00000 0.00000 0.00000 -0.00809 0.00000 55 4XX 0.00002 0.00013 -0.00004 0.00000 0.00000 56 4YY 0.00002 -0.00003 0.00001 0.00000 0.00000 57 4ZZ 0.00002 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 -0.00001 -0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00003 -0.00009 0.00010 0.00000 0.00000 62 2S -0.00060 0.00024 -0.00211 0.00000 0.00001 63 2PX -0.00047 0.00101 -0.00179 0.00000 0.00004 64 2PY -0.00290 0.00074 -0.00290 0.00000 0.00002 65 2PZ 0.00000 0.00000 0.00000 -0.00093 0.00000 66 3S 0.00025 -0.00203 -0.00322 0.00000 0.00010 67 3PX -0.00288 -0.00050 -0.00165 0.00000 0.00027 68 3PY -0.00237 0.00086 -0.00071 0.00000 -0.00008 69 3PZ 0.00000 0.00000 0.00000 -0.00445 0.00000 70 4XX -0.00008 0.00007 -0.00014 0.00000 0.00000 71 4YY 0.00014 -0.00009 0.00034 0.00000 0.00000 72 4ZZ 0.00001 -0.00002 0.00001 0.00000 0.00000 73 4XY 0.00019 0.00008 0.00016 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00021 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 76 6 C 1S 0.00023 0.00001 -0.00123 0.00000 0.00001 77 2S 0.00813 0.00172 0.01770 0.00000 -0.00060 78 2PX 0.00009 0.00588 0.00350 0.00000 0.00007 79 2PY 0.03362 0.00079 0.01437 0.00000 -0.00160 80 2PZ 0.00000 0.00000 0.00000 0.03167 0.00000 81 3S -0.00196 0.00283 0.01148 0.00000 -0.00180 82 3PX -0.00136 0.00789 0.00250 0.00000 -0.00017 83 3PY 0.01568 0.00005 0.00132 0.00000 -0.00157 84 3PZ 0.00000 0.00000 0.00000 0.05103 0.00000 85 4XX -0.00146 -0.00007 -0.00171 0.00000 0.00003 86 4YY 0.00316 0.00006 0.00069 0.00000 -0.00007 87 4ZZ -0.00057 -0.00006 -0.00050 0.00000 0.00001 88 4XY 0.00024 0.00036 0.00007 0.00000 -0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00008 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00130 0.00000 91 7 H 1S 0.03804 0.03680 0.00340 0.00000 0.00369 92 2S 0.02565 0.03472 0.00320 0.00000 0.00431 93 3PX 0.00134 0.00007 0.00010 0.00000 0.00007 94 3PY 0.00012 0.00010 0.00032 0.00000 -0.00002 95 3PZ 0.00000 0.00000 0.00000 0.00112 0.00000 96 8 H 1S -0.00379 -0.00072 -0.00139 0.00000 -0.00002 97 2S -0.01295 -0.00210 -0.00794 0.00000 -0.00054 98 3PX 0.00003 -0.00001 0.00007 0.00000 0.00000 99 3PY -0.00005 0.00001 0.00010 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 101 9 H 1S 0.00009 0.00011 0.00011 0.00000 0.00000 102 2S 0.00129 0.00146 0.00112 0.00000 -0.00003 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 107 2S 0.00025 0.00030 0.00003 0.00000 0.00001 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00009 -0.00003 0.00025 0.00000 0.00000 112 2S 0.00129 -0.00018 0.00277 0.00000 -0.00002 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00379 0.00019 -0.00230 0.00000 0.00000 117 2S -0.01295 0.00003 -0.01006 0.00000 -0.00005 118 3PX -0.00002 0.00000 -0.00002 0.00000 0.00000 119 3PY 0.00001 0.00001 0.00019 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 11 12 13 14 15 11 4YY 0.00121 12 4ZZ 0.00010 0.00092 13 4XY 0.00000 0.00000 0.00121 14 4XZ 0.00000 0.00000 0.00000 0.00032 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 C 1S -0.00003 0.00000 -0.00020 0.00000 0.00000 17 2S 0.00025 -0.00035 0.00226 0.00000 0.00000 18 2PX 0.00095 -0.00038 0.00153 0.00000 0.00000 19 2PY -0.00119 -0.00041 0.00107 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00111 0.00094 21 3S 0.00077 -0.00057 0.00093 0.00000 0.00000 22 3PX 0.00027 -0.00022 0.00001 0.00000 0.00000 23 3PY -0.00063 -0.00034 -0.00002 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00071 0.00068 25 4XX -0.00021 -0.00001 -0.00005 0.00000 0.00000 26 4YY 0.00007 0.00000 -0.00003 0.00000 0.00000 27 4ZZ -0.00001 0.00002 -0.00005 0.00000 0.00000 28 4XY -0.00003 -0.00005 0.00007 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 30 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX -0.00002 0.00000 0.00001 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 36 3S -0.00016 0.00001 0.00001 0.00000 0.00000 37 3PX -0.00024 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00001 -0.00001 -0.00005 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00013 0.00006 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00002 0.00002 0.00000 0.00000 0.00000 52 3PX -0.00003 0.00001 -0.00001 0.00000 0.00000 53 3PY 0.00001 0.00000 -0.00001 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00003 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00010 0.00000 0.00000 64 2PY 0.00001 0.00000 0.00005 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 66 3S -0.00005 0.00001 0.00020 0.00000 0.00000 67 3PX -0.00011 0.00001 0.00015 0.00000 0.00000 68 3PY 0.00009 -0.00002 0.00009 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00022 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00025 0.00000 -0.00004 0.00000 0.00000 77 2S 0.00329 -0.00035 0.00047 0.00000 0.00000 78 2PX 0.00066 -0.00002 0.00127 0.00000 0.00000 79 2PY 0.00127 -0.00077 0.00106 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00011 0.00194 81 3S 0.00362 -0.00057 0.00012 0.00000 0.00000 82 3PX 0.00034 0.00001 0.00022 0.00000 0.00000 83 3PY 0.00052 -0.00057 0.00006 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00006 0.00133 85 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 86 4YY -0.00001 -0.00006 -0.00008 0.00000 0.00000 87 4ZZ -0.00006 0.00002 -0.00001 0.00000 0.00000 88 4XY -0.00005 -0.00001 -0.00018 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 90 4YZ 0.00000 0.00000 0.00000 0.00003 -0.00001 91 7 H 1S -0.00132 -0.00072 0.00111 0.00000 0.00000 92 2S -0.00297 -0.00090 0.00028 0.00000 0.00000 93 3PX -0.00006 -0.00006 0.00002 0.00000 0.00000 94 3PY 0.00000 -0.00001 -0.00005 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 -0.00005 -0.00001 96 8 H 1S 0.00012 0.00000 0.00001 0.00000 0.00000 97 2S 0.00106 0.00008 -0.00007 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00001 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00008 0.00000 0.00004 0.00000 0.00000 117 2S 0.00029 0.00008 0.00021 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05300 17 2S -0.01411 0.33149 18 2PX 0.00000 0.00000 0.42065 19 2PY 0.00000 0.00000 0.00000 0.41724 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.32878 21 3S -0.03077 0.20896 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.07133 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06537 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12624 25 4XX -0.00129 -0.00306 0.00000 0.00000 0.00000 26 4YY -0.00131 -0.00296 0.00000 0.00000 0.00000 27 4ZZ -0.00089 -0.01143 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00052 -0.00254 -0.00024 0.00000 32 2S -0.00052 0.01062 0.03877 0.00339 0.00000 33 2PX -0.00255 0.03843 0.08134 0.01049 0.00000 34 2PY -0.00023 0.00373 0.01093 -0.00087 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.02134 36 3S 0.00023 0.00813 0.02879 0.00492 0.00000 37 3PX -0.00102 0.01868 0.01190 0.00267 0.00000 38 3PY -0.00020 0.00074 0.00608 0.00388 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.03167 40 4XX -0.00023 0.00309 0.00066 0.00132 0.00000 41 4YY 0.00001 -0.00062 -0.00159 0.00006 0.00000 42 4ZZ 0.00000 -0.00035 -0.00071 -0.00009 0.00000 43 4XY -0.00006 0.00067 0.00145 0.00082 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00189 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00016 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 -0.00021 -0.00017 0.00000 48 2PX 0.00000 -0.00014 -0.00023 -0.00014 0.00000 49 2PY 0.00000 -0.00023 -0.00036 -0.00030 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 51 3S -0.00003 -0.00060 -0.00047 -0.00290 0.00000 52 3PX -0.00009 0.00024 0.00101 0.00075 0.00000 53 3PY 0.00010 -0.00211 -0.00179 -0.00290 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 55 4XX 0.00000 0.00001 0.00004 0.00002 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00003 0.00010 0.00005 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00001 0.00000 -0.00003 0.00000 63 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 64 2PY 0.00000 -0.00003 -0.00001 -0.00009 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 66 3S 0.00005 -0.00088 -0.00010 -0.00175 0.00000 67 3PX 0.00001 -0.00007 -0.00022 -0.00022 0.00000 68 3PY 0.00010 -0.00122 -0.00022 -0.00110 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00159 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 -0.00005 -0.00033 0.00000 78 2PX 0.00000 -0.00001 0.00000 -0.00002 0.00000 79 2PY 0.00000 -0.00036 -0.00014 -0.00088 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 81 3S -0.00003 -0.00060 0.00033 -0.00371 0.00000 82 3PX -0.00005 0.00046 -0.00020 0.00183 0.00000 83 3PY 0.00006 -0.00233 0.00042 -0.00498 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 85 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 86 4YY 0.00000 0.00002 0.00003 0.00013 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00002 0.00000 0.00006 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 91 7 H 1S 0.00000 -0.00019 -0.00067 -0.00007 0.00000 92 2S 0.00022 -0.00315 -0.00979 -0.00073 0.00000 93 3PX 0.00000 0.00000 0.00005 0.00001 0.00000 94 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 96 8 H 1S -0.00208 0.03275 0.00510 0.09408 0.00000 97 2S -0.00179 0.01761 0.00340 0.06281 0.00000 98 3PX -0.00001 0.00016 0.00081 0.00040 0.00000 99 3PY -0.00026 0.00296 0.00040 0.00265 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00124 101 9 H 1S 0.00000 -0.00019 -0.00071 -0.00002 0.00000 102 2S 0.00022 -0.00315 -0.01016 -0.00036 0.00000 103 3PX 0.00000 0.00001 0.00008 0.00000 0.00000 104 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00014 0.00039 0.00014 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00014 0.00015 0.00037 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.22546 22 3PX 0.00000 0.04407 23 3PY 0.00000 0.00000 0.03554 24 3PZ 0.00000 0.00000 0.00000 0.15058 25 4XX -0.00296 0.00000 0.00000 0.00000 0.00123 26 4YY -0.00065 0.00000 0.00000 0.00000 -0.00024 27 4ZZ -0.00708 0.00000 0.00000 0.00000 0.00010 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00023 -0.00121 -0.00001 0.00000 -0.00023 32 2S 0.00813 0.01687 0.00255 0.00000 0.00300 33 2PX 0.03293 0.01263 0.00184 0.00000 0.00071 34 2PY 0.00078 0.00525 0.00480 0.00000 0.00103 35 2PZ 0.00000 0.00000 0.00000 0.03167 0.00000 36 3S -0.00196 0.01046 0.00385 0.00000 0.00344 37 3PX 0.01574 0.00082 0.00048 0.00000 0.00033 38 3PY -0.00143 0.00357 0.00690 0.00000 0.00047 39 3PZ 0.00000 0.00000 0.00000 0.05103 0.00000 40 4XX 0.00287 0.00053 0.00014 0.00000 0.00002 41 4YY -0.00128 -0.00153 -0.00013 0.00000 -0.00007 42 4ZZ -0.00057 -0.00047 -0.00009 0.00000 -0.00005 43 4XY 0.00036 0.00011 0.00029 0.00000 -0.00008 44 4XZ 0.00000 0.00000 0.00000 0.00125 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 46 4 C 1S -0.00003 0.00010 -0.00009 0.00000 0.00000 47 2S -0.00060 -0.00198 0.00011 0.00000 0.00000 48 2PX -0.00268 -0.00229 0.00036 0.00000 0.00000 49 2PY -0.00070 -0.00217 0.00118 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00093 0.00000 51 3S 0.00025 -0.00287 -0.00238 0.00000 -0.00008 52 3PX -0.00203 -0.00050 0.00086 0.00000 0.00007 53 3PY -0.00322 -0.00165 -0.00071 0.00000 -0.00014 54 3PZ 0.00000 0.00000 0.00000 -0.00445 0.00000 55 4XX 0.00010 0.00027 -0.00008 0.00000 0.00000 56 4YY -0.00005 -0.00011 0.00009 0.00000 0.00000 57 4ZZ 0.00001 0.00001 -0.00002 0.00000 0.00000 58 4XY 0.00020 0.00015 0.00009 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00022 0.00000 61 5 C 1S 0.00005 0.00001 0.00010 0.00000 0.00000 62 2S -0.00088 -0.00007 -0.00122 0.00000 0.00000 63 2PX -0.00009 -0.00022 -0.00022 0.00000 0.00000 64 2PY -0.00175 -0.00022 -0.00110 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00159 0.00000 66 3S -0.00586 -0.00026 -0.00483 0.00000 0.00002 67 3PX -0.00026 -0.00054 -0.00025 0.00000 0.00001 68 3PY -0.00483 -0.00025 -0.00091 0.00000 -0.00003 69 3PZ 0.00000 0.00000 0.00000 -0.00809 0.00000 70 4XX 0.00002 0.00001 -0.00003 0.00000 0.00000 71 4YY 0.00002 -0.00002 0.00012 0.00000 0.00000 72 4ZZ 0.00002 0.00000 0.00001 0.00000 0.00000 73 4XY 0.00000 -0.00003 -0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 76 6 C 1S -0.00003 0.00005 -0.00005 0.00000 0.00000 77 2S -0.00060 -0.00078 -0.00109 0.00000 0.00000 78 2PX -0.00090 0.00043 -0.00086 0.00000 0.00000 79 2PY -0.00248 -0.00228 -0.00023 0.00000 -0.00002 80 2PZ 0.00000 0.00000 0.00000 -0.00093 0.00000 81 3S 0.00025 -0.00068 -0.00457 0.00000 -0.00016 82 3PX -0.00021 0.00042 0.00058 0.00000 0.00001 83 3PY -0.00504 -0.00082 -0.00218 0.00000 -0.00025 84 3PZ 0.00000 0.00000 0.00000 -0.00445 0.00000 85 4XX -0.00009 0.00002 -0.00013 0.00000 0.00000 86 4YY 0.00025 0.00007 0.00043 0.00000 0.00000 87 4ZZ 0.00001 0.00001 -0.00002 0.00000 0.00000 88 4XY 0.00009 -0.00006 0.00009 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00024 0.00000 91 7 H 1S -0.00379 -0.00155 -0.00056 0.00000 0.00013 92 2S -0.01295 -0.00847 -0.00156 0.00000 0.00104 93 3PX -0.00004 0.00012 0.00001 0.00000 0.00000 94 3PY 0.00003 0.00006 -0.00001 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 96 8 H 1S 0.03804 0.00207 0.03813 0.00000 -0.00131 97 2S 0.02565 0.00195 0.03598 0.00000 -0.00321 98 3PX 0.00008 0.00037 0.00007 0.00000 0.00000 99 3PY 0.00138 0.00007 0.00010 0.00000 -0.00005 100 3PZ 0.00000 0.00000 0.00000 0.00112 0.00000 101 9 H 1S -0.00379 -0.00227 0.00015 0.00000 0.00009 102 2S -0.01295 -0.01016 0.00013 0.00000 0.00043 103 3PX 0.00000 0.00019 0.00001 0.00000 0.00001 104 3PY -0.00002 -0.00002 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 106 10 H 1S 0.00009 0.00024 -0.00002 0.00000 0.00000 107 2S 0.00129 0.00265 -0.00007 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00001 0.00000 0.00001 0.00000 0.00000 112 2S 0.00025 0.00002 0.00031 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00009 0.00013 0.00009 0.00000 0.00000 117 2S 0.00129 0.00134 0.00124 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00136 27 4ZZ 0.00008 0.00092 28 4XY 0.00000 0.00000 0.00118 29 4XZ 0.00000 0.00000 0.00000 0.00068 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 31 3 C 1S 0.00001 0.00000 -0.00006 0.00000 0.00000 32 2S -0.00058 -0.00035 0.00073 0.00000 0.00000 33 2PX -0.00147 -0.00075 0.00156 0.00000 0.00000 34 2PY 0.00007 -0.00005 0.00082 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00187 0.00018 36 3S -0.00171 -0.00057 0.00021 0.00000 0.00000 37 3PX -0.00137 -0.00056 0.00009 0.00000 0.00000 38 3PY -0.00025 0.00000 0.00013 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00129 0.00010 40 4XX -0.00010 -0.00005 -0.00011 0.00000 0.00000 41 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 42 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 43 4XY -0.00001 -0.00002 -0.00011 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00003 45 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00002 0.00000 0.00003 0.00000 0.00000 48 2PX 0.00002 0.00000 0.00003 0.00000 0.00000 49 2PY 0.00006 0.00000 0.00011 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 51 3S 0.00014 0.00001 0.00019 0.00000 0.00000 52 3PX -0.00009 -0.00002 0.00008 0.00000 0.00000 53 3PY 0.00034 0.00001 0.00016 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00021 -0.00002 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00002 0.00002 0.00000 0.00000 0.00000 67 3PX -0.00002 0.00000 -0.00003 0.00000 0.00000 68 3PY 0.00012 0.00001 -0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00004 0.00000 0.00000 0.00000 0.00000 78 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00023 0.00000 0.00002 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 81 3S 0.00038 0.00001 0.00003 0.00000 0.00000 82 3PX -0.00010 -0.00001 -0.00003 0.00000 0.00000 83 3PY 0.00077 0.00000 0.00002 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00008 0.00011 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 92 2S -0.00050 0.00008 -0.00009 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00409 -0.00072 0.00070 0.00000 0.00000 97 2S 0.00465 -0.00090 0.00017 0.00000 0.00000 98 3PX -0.00001 0.00000 -0.00006 0.00000 0.00000 99 3PY 0.00008 -0.00006 0.00001 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 101 9 H 1S -0.00001 0.00000 0.00003 0.00000 0.00000 102 2S -0.00012 0.00008 0.00014 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00002 0.00000 -0.00001 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00001 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00003 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05301 32 2S -0.01411 0.33149 33 2PX 0.00000 0.00000 0.41884 34 2PY 0.00000 0.00000 0.00000 0.41905 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.32877 36 3S -0.03078 0.20897 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.06812 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.06859 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.12624 40 4XX -0.00130 -0.00301 0.00000 0.00000 0.00000 41 4YY -0.00130 -0.00302 0.00000 0.00000 0.00000 42 4ZZ -0.00089 -0.01143 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00052 -0.00014 -0.00264 0.00000 47 2S -0.00052 0.01060 0.00230 0.03984 0.00000 48 2PX -0.00015 0.00203 -0.00019 0.00657 0.00000 49 2PY -0.00263 0.04010 0.00692 0.08856 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.02131 51 3S 0.00023 0.00812 0.00009 0.03361 0.00000 52 3PX 0.00001 0.00172 0.00588 0.00079 0.00000 53 3PY -0.00123 0.01770 0.00350 0.01438 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.03164 55 4XX 0.00001 -0.00060 0.00007 -0.00160 0.00000 56 4YY -0.00025 0.00329 0.00066 0.00127 0.00000 57 4ZZ 0.00000 -0.00035 -0.00002 -0.00077 0.00000 58 4XY -0.00004 0.00047 0.00126 0.00106 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00011 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00194 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00009 -0.00001 -0.00036 0.00000 63 2PX 0.00000 -0.00005 0.00000 -0.00014 0.00000 64 2PY 0.00000 -0.00033 -0.00002 -0.00088 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 66 3S -0.00003 -0.00060 -0.00090 -0.00248 0.00000 67 3PX 0.00005 -0.00078 0.00043 -0.00227 0.00000 68 3PY -0.00005 -0.00109 -0.00086 -0.00023 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 70 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 71 4YY 0.00000 0.00004 -0.00001 0.00023 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 78 2PX 0.00000 -0.00002 0.00001 -0.00007 0.00000 79 2PY 0.00000 -0.00001 -0.00007 0.00001 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 81 3S 0.00005 -0.00088 -0.00099 -0.00086 0.00000 82 3PX 0.00005 -0.00069 0.00019 -0.00110 0.00000 83 3PY 0.00005 -0.00060 -0.00110 0.00025 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00159 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00014 0.00053 -0.00001 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 -0.00019 -0.00040 -0.00034 0.00000 97 2S 0.00022 -0.00315 -0.00533 -0.00520 0.00000 98 3PX 0.00000 0.00001 0.00004 0.00002 0.00000 99 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 101 9 H 1S -0.00208 0.03275 0.05289 0.04629 0.00000 102 2S -0.00179 0.01762 0.03530 0.03091 0.00000 103 3PX -0.00015 0.00166 0.00015 0.00204 0.00000 104 3PY -0.00013 0.00146 0.00204 0.00002 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00124 106 10 H 1S 0.00000 -0.00019 -0.00029 -0.00044 0.00000 107 2S 0.00022 -0.00315 -0.00450 -0.00602 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00001 0.00002 0.00005 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00014 -0.00001 0.00053 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.22548 37 3PX 0.00000 0.03949 38 3PY 0.00000 0.00000 0.04014 39 3PZ 0.00000 0.00000 0.00000 0.15060 40 4XX -0.00172 0.00000 0.00000 0.00000 0.00114 41 4YY -0.00189 0.00000 0.00000 0.00000 -0.00019 42 4ZZ -0.00708 0.00000 0.00000 0.00000 0.00009 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00023 -0.00014 -0.00108 0.00000 0.00001 47 2S 0.00813 0.00028 0.01915 0.00000 -0.00063 48 2PX 0.00338 0.00510 0.00150 0.00000 0.00006 49 2PY 0.03032 0.00421 0.01374 0.00000 -0.00168 50 2PZ 0.00000 0.00000 0.00000 0.03164 0.00000 51 3S -0.00195 -0.00136 0.01569 0.00000 -0.00146 52 3PX 0.00283 0.00789 0.00005 0.00000 -0.00007 53 3PY 0.01149 0.00251 0.00133 0.00000 -0.00171 54 3PZ 0.00000 0.00000 0.00000 0.05099 0.00000 55 4XX -0.00179 -0.00016 -0.00157 0.00000 0.00003 56 4YY 0.00362 0.00034 0.00052 0.00000 -0.00006 57 4ZZ -0.00057 0.00001 -0.00057 0.00000 0.00001 58 4XY 0.00012 0.00022 0.00006 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00006 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00133 0.00000 61 5 C 1S -0.00003 -0.00005 0.00006 0.00000 0.00000 62 2S -0.00060 0.00046 -0.00233 0.00000 0.00000 63 2PX 0.00033 -0.00020 0.00042 0.00000 0.00000 64 2PY -0.00370 0.00183 -0.00498 0.00000 -0.00001 65 2PZ 0.00000 0.00000 0.00000 -0.00093 0.00000 66 3S 0.00025 -0.00021 -0.00504 0.00000 -0.00009 67 3PX -0.00068 0.00042 -0.00082 0.00000 0.00002 68 3PY -0.00457 0.00058 -0.00218 0.00000 -0.00013 69 3PZ 0.00000 0.00000 0.00000 -0.00445 0.00000 70 4XX -0.00016 0.00001 -0.00025 0.00000 0.00000 71 4YY 0.00038 -0.00010 0.00077 0.00000 0.00000 72 4ZZ 0.00001 -0.00001 0.00000 0.00000 0.00000 73 4XY 0.00003 -0.00003 0.00002 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00008 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00011 0.00000 76 6 C 1S 0.00005 0.00005 0.00005 0.00000 0.00000 77 2S -0.00088 -0.00069 -0.00060 0.00000 0.00000 78 2PX -0.00099 0.00019 -0.00110 0.00000 0.00000 79 2PY -0.00086 -0.00110 0.00025 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00159 0.00000 81 3S -0.00586 -0.00272 -0.00238 0.00000 0.00002 82 3PX -0.00272 0.00028 -0.00126 0.00000 0.00010 83 3PY -0.00238 -0.00126 0.00031 0.00000 -0.00009 84 3PZ 0.00000 0.00000 0.00000 -0.00809 0.00000 85 4XX 0.00002 0.00010 -0.00009 0.00000 0.00000 86 4YY 0.00002 -0.00009 0.00009 0.00000 0.00000 87 4ZZ 0.00002 0.00001 0.00001 0.00000 0.00000 88 4XY -0.00001 0.00002 0.00002 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00009 0.00023 -0.00001 0.00000 0.00000 92 2S 0.00129 0.00272 -0.00013 0.00000 -0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00379 -0.00181 -0.00031 0.00000 -0.00002 97 2S -0.01295 -0.00661 -0.00343 0.00000 -0.00053 98 3PX 0.00005 0.00007 0.00009 0.00000 0.00000 99 3PY -0.00006 0.00001 0.00001 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 101 9 H 1S 0.03804 0.02143 0.01877 0.00000 0.00016 102 2S 0.02565 0.02022 0.01771 0.00000 0.00066 103 3PX 0.00078 -0.00004 0.00033 0.00000 0.00001 104 3PY 0.00068 0.00033 -0.00002 0.00000 -0.00007 105 3PZ 0.00000 0.00000 0.00000 0.00112 0.00000 106 10 H 1S -0.00379 -0.00018 -0.00193 0.00000 0.00003 107 2S -0.01296 -0.00279 -0.00724 0.00000 0.00057 108 3PX -0.00006 0.00001 0.00000 0.00000 0.00000 109 3PY 0.00004 0.00009 0.00009 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 111 11 H 1S 0.00009 -0.00002 0.00024 0.00000 0.00000 112 2S 0.00129 -0.00024 0.00282 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 117 2S 0.00025 0.00017 0.00015 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00113 42 4ZZ 0.00009 0.00092 43 4XY 0.00000 0.00000 0.00139 44 4XZ 0.00000 0.00000 0.00000 0.00048 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00051 46 4 C 1S -0.00025 0.00000 -0.00004 0.00000 0.00000 47 2S 0.00336 -0.00035 0.00042 0.00000 0.00000 48 2PX 0.00089 -0.00006 0.00127 0.00000 0.00000 49 2PY 0.00122 -0.00074 0.00096 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00010 0.00195 51 3S 0.00316 -0.00057 0.00024 0.00000 0.00000 52 3PX 0.00006 -0.00006 0.00036 0.00000 0.00000 53 3PY 0.00069 -0.00050 0.00007 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00008 0.00130 55 4XX -0.00007 0.00001 -0.00001 0.00000 0.00000 56 4YY -0.00001 -0.00006 -0.00005 0.00000 0.00000 57 4ZZ -0.00006 0.00002 -0.00001 0.00000 0.00000 58 4XY -0.00008 -0.00001 -0.00018 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 60 4YZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00002 0.00000 0.00002 0.00000 0.00000 63 2PX 0.00003 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00013 0.00000 0.00006 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 66 3S 0.00025 0.00001 0.00009 0.00000 0.00000 67 3PX 0.00007 0.00001 -0.00006 0.00000 0.00000 68 3PY 0.00043 -0.00002 0.00009 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00024 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00002 0.00002 -0.00001 0.00000 0.00000 82 3PX -0.00009 0.00001 0.00002 0.00000 0.00000 83 3PY 0.00009 0.00001 0.00002 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00004 0.00000 0.00009 0.00000 0.00000 97 2S 0.00067 0.00008 0.00032 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00024 -0.00072 0.00357 0.00000 0.00000 102 2S 0.00008 -0.00090 0.00088 0.00000 0.00000 103 3PX -0.00007 -0.00003 0.00005 0.00000 0.00000 104 3PY 0.00001 -0.00003 0.00004 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00003 106 10 H 1S -0.00001 0.00000 0.00009 0.00000 0.00000 107 2S -0.00048 0.00008 0.00036 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00001 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05300 47 2S -0.01411 0.33149 48 2PX 0.00000 0.00000 0.41738 49 2PY 0.00000 0.00000 0.00000 0.42050 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.32878 51 3S -0.03077 0.20896 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.06557 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07113 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.12624 55 4XX -0.00131 -0.00297 0.00000 0.00000 0.00000 56 4YY -0.00130 -0.00306 0.00000 0.00000 0.00000 57 4ZZ -0.00089 -0.01143 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00052 -0.00149 -0.00129 0.00000 62 2S -0.00052 0.01062 0.02218 0.01999 0.00000 63 2PX -0.00147 0.02278 0.01977 0.03485 0.00000 64 2PY -0.00131 0.01938 0.03405 0.01321 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02134 66 3S 0.00023 0.00813 0.02169 0.01202 0.00000 67 3PX -0.00082 0.00873 -0.00019 0.01574 0.00000 68 3PY -0.00039 0.01069 0.00963 -0.00066 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03167 70 4XX -0.00005 0.00053 -0.00136 0.00138 0.00000 71 4YY -0.00003 0.00035 0.00133 -0.00126 0.00000 72 4ZZ 0.00000 -0.00035 -0.00046 -0.00033 0.00000 73 4XY -0.00020 0.00227 0.00158 0.00104 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00108 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00097 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 -0.00034 -0.00003 0.00000 78 2PX 0.00000 -0.00037 -0.00094 -0.00010 0.00000 79 2PY 0.00000 -0.00001 0.00000 0.00001 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 81 3S -0.00003 -0.00060 -0.00369 0.00031 0.00000 82 3PX 0.00005 -0.00227 -0.00476 0.00045 0.00000 83 3PY -0.00004 0.00040 0.00158 -0.00020 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 85 4XX 0.00000 0.00003 0.00015 0.00003 0.00000 86 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00004 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00014 0.00011 0.00042 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 -0.00019 -0.00004 -0.00070 0.00000 102 2S 0.00022 -0.00315 -0.00066 -0.00986 0.00000 103 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 104 3PY 0.00000 0.00001 0.00000 0.00008 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 10 H 1S -0.00208 0.03275 0.09081 0.00837 0.00000 107 2S -0.00179 0.01761 0.06062 0.00559 0.00000 108 3PX -0.00025 0.00286 0.00234 0.00063 0.00000 109 3PY -0.00002 0.00026 0.00063 0.00065 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00124 111 11 H 1S 0.00000 -0.00019 -0.00010 -0.00064 0.00000 112 2S 0.00022 -0.00315 -0.00112 -0.00940 0.00000 113 3PX 0.00000 0.00001 0.00000 0.00002 0.00000 114 3PY 0.00000 0.00000 0.00001 0.00004 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00014 0.00041 0.00012 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.22545 52 3PX 0.00000 0.03585 53 3PY 0.00000 0.00000 0.04377 54 3PZ 0.00000 0.00000 0.00000 0.15059 55 4XX -0.00074 0.00000 0.00000 0.00000 0.00133 56 4YY -0.00287 0.00000 0.00000 0.00000 -0.00023 57 4ZZ -0.00708 0.00000 0.00000 0.00000 0.00008 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00023 -0.00047 -0.00074 0.00000 -0.00005 62 2S 0.00813 0.01197 0.00744 0.00000 0.00065 63 2PX 0.01425 -0.00014 0.01586 0.00000 -0.00143 64 2PY 0.01945 0.00974 -0.00094 0.00000 0.00178 65 2PZ 0.00000 0.00000 0.00000 0.03167 0.00000 66 3S -0.00196 0.01236 0.00195 0.00000 0.00024 67 3PX 0.00289 -0.00087 0.00929 0.00000 -0.00058 68 3PY 0.01142 0.00373 -0.00039 0.00000 0.00035 69 3PZ 0.00000 0.00000 0.00000 0.05102 0.00000 70 4XX 0.00115 -0.00063 0.00047 0.00000 0.00009 71 4YY -0.00012 0.00022 -0.00063 0.00000 -0.00028 72 4ZZ -0.00057 -0.00038 -0.00018 0.00000 -0.00001 73 4XY 0.00091 0.00001 -0.00004 0.00000 -0.00006 74 4XZ 0.00000 0.00000 0.00000 0.00077 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00062 0.00000 76 6 C 1S -0.00003 -0.00004 0.00004 0.00000 0.00000 77 2S -0.00060 -0.00128 -0.00059 0.00000 0.00004 78 2PX -0.00272 -0.00082 -0.00185 0.00000 0.00024 79 2PY -0.00066 -0.00073 0.00048 0.00000 -0.00001 80 2PZ 0.00000 0.00000 0.00000 -0.00093 0.00000 81 3S 0.00025 -0.00479 -0.00046 0.00000 0.00039 82 3PX -0.00517 -0.00233 -0.00063 0.00000 0.00078 83 3PY -0.00008 0.00048 0.00048 0.00000 -0.00008 84 3PZ 0.00000 0.00000 0.00000 -0.00445 0.00000 85 4XX 0.00029 0.00050 0.00007 0.00000 0.00000 86 4YY -0.00011 -0.00015 0.00001 0.00000 0.00000 87 4ZZ 0.00001 -0.00001 0.00001 0.00000 0.00000 88 4XY 0.00006 0.00007 -0.00008 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00024 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 91 7 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 92 2S 0.00025 0.00030 0.00003 0.00000 0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00009 -0.00003 0.00025 0.00000 0.00000 97 2S 0.00129 -0.00018 0.00277 0.00000 -0.00001 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00379 0.00019 -0.00230 0.00000 0.00000 102 2S -0.01295 0.00003 -0.01006 0.00000 -0.00005 103 3PX -0.00002 0.00000 -0.00002 0.00000 0.00000 104 3PY 0.00001 0.00001 0.00019 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 106 10 H 1S 0.03804 0.03680 0.00340 0.00000 0.00369 107 2S 0.02565 0.03472 0.00321 0.00000 0.00431 108 3PX 0.00134 0.00007 0.00010 0.00000 0.00007 109 3PY 0.00012 0.00010 0.00032 0.00000 -0.00002 110 3PZ 0.00000 0.00000 0.00000 0.00112 0.00000 111 11 H 1S -0.00379 -0.00072 -0.00139 0.00000 -0.00002 112 2S -0.01295 -0.00210 -0.00794 0.00000 -0.00054 113 3PX 0.00003 -0.00001 0.00007 0.00000 0.00000 114 3PY -0.00005 0.00001 0.00010 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 116 12 H 1S 0.00009 0.00011 0.00011 0.00000 0.00000 117 2S 0.00129 0.00146 0.00112 0.00000 -0.00003 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00121 57 4ZZ 0.00010 0.00092 58 4XY 0.00000 0.00000 0.00121 59 4XZ 0.00000 0.00000 0.00000 0.00032 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 61 5 C 1S -0.00003 0.00000 -0.00020 0.00000 0.00000 62 2S 0.00025 -0.00035 0.00226 0.00000 0.00000 63 2PX 0.00095 -0.00038 0.00153 0.00000 0.00000 64 2PY -0.00119 -0.00041 0.00107 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00111 0.00094 66 3S 0.00077 -0.00057 0.00093 0.00000 0.00000 67 3PX 0.00027 -0.00022 0.00001 0.00000 0.00000 68 3PY -0.00063 -0.00034 -0.00002 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00071 0.00068 70 4XX -0.00021 -0.00001 -0.00005 0.00000 0.00000 71 4YY 0.00007 0.00000 -0.00003 0.00000 0.00000 72 4ZZ -0.00001 0.00002 -0.00005 0.00000 0.00000 73 4XY -0.00003 -0.00005 0.00007 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 75 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX -0.00002 0.00000 0.00001 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 81 3S -0.00016 0.00001 0.00001 0.00000 0.00000 82 3PX -0.00024 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00001 -0.00001 -0.00005 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00013 0.00006 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00008 0.00000 0.00004 0.00000 0.00000 102 2S 0.00029 0.00008 0.00021 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00132 -0.00072 0.00111 0.00000 0.00000 107 2S -0.00297 -0.00090 0.00027 0.00000 0.00000 108 3PX -0.00006 -0.00006 0.00002 0.00000 0.00000 109 3PY 0.00000 -0.00001 -0.00005 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 -0.00005 -0.00001 111 11 H 1S 0.00012 0.00000 0.00001 0.00000 0.00000 112 2S 0.00106 0.00008 -0.00007 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00001 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05300 62 2S -0.01411 0.33149 63 2PX 0.00000 0.00000 0.42063 64 2PY 0.00000 0.00000 0.00000 0.41726 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.32878 66 3S -0.03077 0.20896 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.07134 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.06536 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.12624 70 4XX -0.00129 -0.00306 0.00000 0.00000 0.00000 71 4YY -0.00131 -0.00296 0.00000 0.00000 0.00000 72 4ZZ -0.00089 -0.01143 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00052 -0.00253 -0.00024 0.00000 77 2S -0.00052 0.01060 0.03874 0.00339 0.00000 78 2PX -0.00255 0.03841 0.08132 0.01048 0.00000 79 2PY -0.00023 0.00373 0.01092 -0.00087 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.02131 81 3S 0.00023 0.00813 0.02878 0.00492 0.00000 82 3PX -0.00102 0.01869 0.01191 0.00267 0.00000 83 3PY -0.00020 0.00073 0.00608 0.00388 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03165 85 4XX -0.00023 0.00309 0.00066 0.00132 0.00000 86 4YY 0.00001 -0.00061 -0.00159 0.00006 0.00000 87 4ZZ 0.00000 -0.00035 -0.00071 -0.00009 0.00000 88 4XY -0.00006 0.00067 0.00145 0.00082 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00189 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00016 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00014 0.00039 0.00014 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00014 0.00015 0.00037 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 -0.00019 -0.00067 -0.00007 0.00000 107 2S 0.00022 -0.00315 -0.00979 -0.00073 0.00000 108 3PX 0.00000 0.00000 0.00005 0.00001 0.00000 109 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 111 11 H 1S -0.00208 0.03275 0.00509 0.09409 0.00000 112 2S -0.00179 0.01761 0.00340 0.06281 0.00000 113 3PX -0.00001 0.00016 0.00081 0.00040 0.00000 114 3PY -0.00026 0.00296 0.00040 0.00265 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00124 116 12 H 1S 0.00000 -0.00019 -0.00071 -0.00002 0.00000 117 2S 0.00022 -0.00315 -0.01016 -0.00036 0.00000 118 3PX 0.00000 0.00001 0.00008 0.00000 0.00000 119 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 66 67 68 69 70 66 3S 0.22546 67 3PX 0.00000 0.04408 68 3PY 0.00000 0.00000 0.03554 69 3PZ 0.00000 0.00000 0.00000 0.15058 70 4XX -0.00296 0.00000 0.00000 0.00000 0.00123 71 4YY -0.00065 0.00000 0.00000 0.00000 -0.00024 72 4ZZ -0.00708 0.00000 0.00000 0.00000 0.00010 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00023 -0.00121 -0.00001 0.00000 -0.00023 77 2S 0.00812 0.01687 0.00255 0.00000 0.00300 78 2PX 0.03292 0.01264 0.00184 0.00000 0.00071 79 2PY 0.00077 0.00526 0.00480 0.00000 0.00103 80 2PZ 0.00000 0.00000 0.00000 0.03164 0.00000 81 3S -0.00195 0.01047 0.00385 0.00000 0.00344 82 3PX 0.01575 0.00082 0.00048 0.00000 0.00033 83 3PY -0.00143 0.00357 0.00690 0.00000 0.00047 84 3PZ 0.00000 0.00000 0.00000 0.05099 0.00000 85 4XX 0.00287 0.00053 0.00014 0.00000 0.00002 86 4YY -0.00128 -0.00153 -0.00013 0.00000 -0.00007 87 4ZZ -0.00057 -0.00047 -0.00009 0.00000 -0.00005 88 4XY 0.00036 0.00011 0.00029 0.00000 -0.00008 89 4XZ 0.00000 0.00000 0.00000 0.00125 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 91 7 H 1S 0.00009 0.00024 -0.00002 0.00000 0.00000 92 2S 0.00129 0.00265 -0.00007 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00001 0.00000 0.00001 0.00000 0.00000 97 2S 0.00025 0.00002 0.00031 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00009 0.00013 0.00009 0.00000 0.00000 102 2S 0.00129 0.00134 0.00124 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00379 -0.00155 -0.00056 0.00000 0.00013 107 2S -0.01295 -0.00848 -0.00156 0.00000 0.00104 108 3PX -0.00004 0.00012 0.00001 0.00000 0.00000 109 3PY 0.00003 0.00006 -0.00001 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 111 11 H 1S 0.03804 0.00206 0.03813 0.00000 -0.00131 112 2S 0.02565 0.00195 0.03598 0.00000 -0.00321 113 3PX 0.00007 0.00037 0.00007 0.00000 0.00000 114 3PY 0.00138 0.00007 0.00010 0.00000 -0.00005 115 3PZ 0.00000 0.00000 0.00000 0.00112 0.00000 116 12 H 1S -0.00379 -0.00227 0.00016 0.00000 0.00009 117 2S -0.01295 -0.01016 0.00013 0.00000 0.00043 118 3PX 0.00000 0.00019 0.00001 0.00000 0.00001 119 3PY -0.00002 -0.00002 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 71 72 73 74 75 71 4YY 0.00136 72 4ZZ 0.00008 0.00092 73 4XY 0.00000 0.00000 0.00118 74 4XZ 0.00000 0.00000 0.00000 0.00068 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 76 6 C 1S 0.00001 0.00000 -0.00006 0.00000 0.00000 77 2S -0.00058 -0.00035 0.00073 0.00000 0.00000 78 2PX -0.00147 -0.00075 0.00156 0.00000 0.00000 79 2PY 0.00007 -0.00005 0.00081 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00187 0.00018 81 3S -0.00171 -0.00057 0.00021 0.00000 0.00000 82 3PX -0.00137 -0.00056 0.00009 0.00000 0.00000 83 3PY -0.00025 0.00000 0.00013 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00128 0.00010 85 4XX -0.00010 -0.00005 -0.00011 0.00000 0.00000 86 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 87 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 88 4XY -0.00001 -0.00002 -0.00011 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00003 90 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00002 0.00000 -0.00001 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00001 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00003 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 107 2S -0.00050 0.00008 -0.00009 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00409 -0.00072 0.00070 0.00000 0.00000 112 2S 0.00465 -0.00090 0.00017 0.00000 0.00000 113 3PX -0.00001 0.00000 -0.00006 0.00000 0.00000 114 3PY 0.00008 -0.00006 0.00001 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 116 12 H 1S -0.00001 0.00000 0.00003 0.00000 0.00000 117 2S -0.00012 0.00008 0.00014 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05301 77 2S -0.01411 0.33149 78 2PX 0.00000 0.00000 0.41880 79 2PY 0.00000 0.00000 0.00000 0.41909 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.32877 81 3S -0.03078 0.20897 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.06815 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.06857 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.12624 85 4XX -0.00130 -0.00301 0.00000 0.00000 0.00000 86 4YY -0.00130 -0.00301 0.00000 0.00000 0.00000 87 4ZZ -0.00089 -0.01143 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00019 -0.00029 -0.00044 0.00000 92 2S 0.00022 -0.00315 -0.00450 -0.00602 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00001 0.00002 0.00005 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00014 -0.00001 0.00053 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00014 0.00053 -0.00001 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 -0.00019 -0.00040 -0.00034 0.00000 112 2S 0.00022 -0.00315 -0.00533 -0.00520 0.00000 113 3PX 0.00000 0.00001 0.00004 0.00002 0.00000 114 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 116 12 H 1S -0.00208 0.03275 0.05287 0.04631 0.00000 117 2S -0.00179 0.01762 0.03529 0.03092 0.00000 118 3PX -0.00015 0.00166 0.00015 0.00204 0.00000 119 3PY -0.00013 0.00146 0.00204 0.00002 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00124 81 82 83 84 85 81 3S 0.22548 82 3PX 0.00000 0.03951 83 3PY 0.00000 0.00000 0.04012 84 3PZ 0.00000 0.00000 0.00000 0.15060 85 4XX -0.00172 0.00000 0.00000 0.00000 0.00114 86 4YY -0.00189 0.00000 0.00000 0.00000 -0.00019 87 4ZZ -0.00708 0.00000 0.00000 0.00000 0.00009 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00379 -0.00018 -0.00193 0.00000 0.00003 92 2S -0.01295 -0.00279 -0.00724 0.00000 0.00057 93 3PX -0.00006 0.00001 0.00000 0.00000 0.00000 94 3PY 0.00004 0.00009 0.00009 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 96 8 H 1S 0.00009 -0.00002 0.00024 0.00000 0.00000 97 2S 0.00129 -0.00024 0.00282 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 102 2S 0.00025 0.00017 0.00015 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00009 0.00023 -0.00001 0.00000 0.00000 107 2S 0.00129 0.00272 -0.00013 0.00000 -0.00001 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00379 -0.00181 -0.00030 0.00000 -0.00002 112 2S -0.01295 -0.00661 -0.00343 0.00000 -0.00053 113 3PX 0.00005 0.00007 0.00009 0.00000 0.00000 114 3PY -0.00006 0.00001 0.00001 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 116 12 H 1S 0.03804 0.02143 0.01877 0.00000 0.00016 117 2S 0.02565 0.02022 0.01771 0.00000 0.00066 118 3PX 0.00078 -0.00004 0.00033 0.00000 0.00001 119 3PY 0.00068 0.00033 -0.00002 0.00000 -0.00007 120 3PZ 0.00000 0.00000 0.00000 0.00112 0.00000 86 87 88 89 90 86 4YY 0.00113 87 4ZZ 0.00009 0.00092 88 4XY 0.00000 0.00000 0.00139 89 4XZ 0.00000 0.00000 0.00000 0.00048 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00051 91 7 H 1S -0.00001 0.00000 0.00009 0.00000 0.00000 92 2S -0.00048 0.00008 0.00036 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S -0.00001 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00004 0.00000 0.00009 0.00000 0.00000 112 2S 0.00067 0.00008 0.00032 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00024 -0.00072 0.00357 0.00000 0.00000 117 2S 0.00008 -0.00089 0.00089 0.00000 0.00000 118 3PX -0.00007 -0.00003 0.00005 0.00000 0.00000 119 3PY 0.00001 -0.00003 0.00004 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00003 91 92 93 94 95 91 7 H 1S 0.22183 92 2S 0.12067 0.17048 93 3PX 0.00000 0.00000 0.00050 94 3PY 0.00000 0.00000 0.00000 0.00016 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 96 8 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 97 2S -0.00090 -0.00453 -0.00003 -0.00003 0.00000 98 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00002 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00453 0.00000 -0.00005 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 8 H 1S 0.22183 97 2S 0.12068 0.17050 98 3PX 0.00000 0.00000 0.00015 99 3PY 0.00000 0.00000 0.00000 0.00052 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 101 9 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 102 2S -0.00090 -0.00453 -0.00005 0.00000 0.00000 103 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00002 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 9 H 1S 0.22184 102 2S 0.12067 0.17048 103 3PX 0.00000 0.00000 0.00035 104 3PY 0.00000 0.00000 0.00000 0.00032 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 106 10 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 107 2S -0.00090 -0.00453 0.00000 -0.00005 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00002 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 10 H 1S 0.22184 107 2S 0.12067 0.17048 108 3PX 0.00000 0.00000 0.00050 109 3PY 0.00000 0.00000 0.00000 0.00016 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 111 11 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 112 2S -0.00090 -0.00453 -0.00003 -0.00003 0.00000 113 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 11 H 1S 0.22184 112 2S 0.12068 0.17050 113 3PX 0.00000 0.00000 0.00015 114 3PY 0.00000 0.00000 0.00000 0.00052 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 116 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00453 -0.00005 0.00000 0.00000 118 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.22183 117 2S 0.12067 0.17048 118 3PX 0.00000 0.00000 0.00035 119 3PY 0.00000 0.00000 0.00000 0.00032 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71314 3 2PX 0.74691 4 2PY 0.76008 5 2PZ 0.56283 6 3S 0.50812 7 3PX 0.21031 8 3PY 0.16888 9 3PZ 0.42622 10 4XX 0.00040 11 4YY 0.00008 12 4ZZ -0.02442 13 4XY 0.01173 14 4XZ 0.00243 15 4YZ 0.00576 16 2 C 1S 1.99192 17 2S 0.71314 18 2PX 0.76061 19 2PY 0.74639 20 2PZ 0.56284 21 3S 0.50811 22 3PX 0.16721 23 3PY 0.21196 24 3PZ 0.42621 25 4XX 0.00023 26 4YY 0.00057 27 4ZZ -0.02442 28 4XY 0.01142 29 4XZ 0.00590 30 4YZ 0.00230 31 3 C 1S 1.99192 32 2S 0.71313 33 2PX 0.75301 34 2PY 0.75399 35 2PZ 0.56283 36 3S 0.50816 37 3PX 0.19123 38 3PY 0.18799 39 3PZ 0.42623 40 4XX -0.00067 41 4YY -0.00070 42 4ZZ -0.02442 43 4XY 0.01358 44 4XZ 0.00397 45 4YZ 0.00423 46 4 C 1S 1.99192 47 2S 0.71314 48 2PX 0.74695 49 2PY 0.76004 50 2PZ 0.56284 51 3S 0.50812 52 3PX 0.21028 53 3PY 0.16891 54 3PZ 0.42622 55 4XX 0.00041 56 4YY 0.00008 57 4ZZ -0.02442 58 4XY 0.01173 59 4XZ 0.00243 60 4YZ 0.00576 61 5 C 1S 1.99192 62 2S 0.71314 63 2PX 0.76058 64 2PY 0.74642 65 2PZ 0.56284 66 3S 0.50811 67 3PX 0.16723 68 3PY 0.21194 69 3PZ 0.42621 70 4XX 0.00023 71 4YY 0.00057 72 4ZZ -0.02442 73 4XY 0.01142 74 4XZ 0.00590 75 4YZ 0.00230 76 6 C 1S 1.99192 77 2S 0.71313 78 2PX 0.75294 79 2PY 0.75405 80 2PZ 0.56283 81 3S 0.50816 82 3PX 0.19129 83 3PY 0.18794 84 3PZ 0.42623 85 4XX -0.00067 86 4YY -0.00069 87 4ZZ -0.02442 88 4XY 0.01358 89 4XZ 0.00397 90 4YZ 0.00423 91 7 H 1S 0.53873 92 2S 0.36397 93 3PX 0.00765 94 3PY 0.00247 95 3PZ 0.00275 96 8 H 1S 0.53873 97 2S 0.36398 98 3PX 0.00227 99 3PY 0.00786 100 3PZ 0.00275 101 9 H 1S 0.53873 102 2S 0.36397 103 3PX 0.00527 104 3PY 0.00486 105 3PZ 0.00275 106 10 H 1S 0.53873 107 2S 0.36396 108 3PX 0.00766 109 3PY 0.00247 110 3PZ 0.00275 111 11 H 1S 0.53873 112 2S 0.36398 113 3PX 0.00227 114 3PY 0.00786 115 3PZ 0.00275 116 12 H 1S 0.53873 117 2S 0.36397 118 3PX 0.00527 119 3PY 0.00486 120 3PZ 0.00275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803141 0.549437 -0.035796 -0.040510 -0.035794 0.549614 2 C 0.549437 4.803139 0.549607 -0.035795 -0.040522 -0.035793 3 C -0.035796 0.549607 4.803209 0.549453 -0.035792 -0.040514 4 C -0.040510 -0.035795 0.549453 4.803135 0.549602 -0.035796 5 C -0.035794 -0.040522 -0.035792 0.549602 4.803135 0.549444 6 C 0.549614 -0.035793 -0.040514 -0.035796 0.549444 4.803212 7 H 0.368558 -0.042251 0.004829 0.000601 0.004829 -0.042251 8 H -0.042255 0.368555 -0.042253 0.004829 0.000601 0.004829 9 H 0.004828 -0.042247 0.368564 -0.042249 0.004830 0.000601 10 H 0.000601 0.004830 -0.042253 0.368559 -0.042251 0.004828 11 H 0.004829 0.000601 0.004829 -0.042254 0.368556 -0.042255 12 H -0.042248 0.004829 0.000601 0.004829 -0.042247 0.368564 7 8 9 10 11 12 1 C 0.368558 -0.042255 0.004828 0.000601 0.004829 -0.042248 2 C -0.042251 0.368555 -0.042247 0.004830 0.000601 0.004829 3 C 0.004829 -0.042253 0.368564 -0.042253 0.004829 0.000601 4 C 0.000601 0.004829 -0.042249 0.368559 -0.042254 0.004829 5 C 0.004829 0.000601 0.004830 -0.042251 0.368556 -0.042247 6 C -0.042251 0.004829 0.000601 0.004828 -0.042255 0.368564 7 H 0.634526 -0.006453 -0.000189 0.000015 -0.000189 -0.006455 8 H -0.006453 0.634545 -0.006455 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006455 0.634525 -0.006456 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006456 0.634527 -0.006453 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006453 0.634547 -0.006455 12 H -0.006455 -0.000189 0.000015 -0.000189 -0.006455 0.634524 Mulliken charges: 1 1 C -0.084406 2 C -0.084390 3 C -0.084481 4 C -0.084403 5 C -0.084389 6 C -0.084481 7 H 0.084432 8 H 0.084421 9 H 0.084422 10 H 0.084432 11 H 0.084420 12 H 0.084423 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000026 2 C 0.000031 3 C -0.000059 4 C 0.000028 5 C 0.000031 6 C -0.000058 APT charges: 1 1 C -0.015341 2 C -0.015256 3 C -0.015163 4 C -0.015343 5 C -0.015256 6 C -0.015161 7 H 0.015253 8 H 0.015251 9 H 0.015256 10 H 0.015254 11 H 0.015252 12 H 0.015255 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000088 2 C -0.000004 3 C 0.000093 4 C -0.000089 5 C -0.000004 6 C 0.000094 Electronic spatial extent (au): = 458.0729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4719 YY= -31.4728 ZZ= -38.5315 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3535 YY= 2.3526 ZZ= -4.7061 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= -0.0017 ZZZ= 0.0001 XYY= -0.0021 XXY= 0.0017 XXZ= 0.0007 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6742 YYYY= -270.6755 ZZZZ= -39.8992 XXXY= 0.0004 XXXZ= -0.0003 YYYX= 0.0005 YYYZ= -0.0003 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -90.2251 XXZZ= -60.4102 YYZZ= -60.4089 XXYZ= 0.0007 YYXZ= 0.0005 ZZXY= -0.0001 N-N= 2.032654267493D+02 E-N=-9.439023063116D+02 KE= 2.299465695484D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187930 15.870317 2 O -10.187665 15.875473 3 O -10.187663 15.875472 4 O -10.187112 15.885359 5 O -10.187110 15.885359 6 O -10.186845 15.893477 7 O -0.846781 1.490454 8 O -0.740049 1.605412 9 O -0.740049 1.605418 10 O -0.597406 1.464528 11 O -0.597403 1.464493 12 O -0.517954 0.936782 13 O -0.458219 1.301997 14 O -0.438544 1.446483 15 O -0.416567 1.212116 16 O -0.416562 1.212132 17 O -0.359988 0.932277 18 O -0.339625 1.390293 19 O -0.339606 1.390296 20 O -0.246910 1.117566 21 O -0.246908 1.117580 22 V 0.002667 1.352465 23 V 0.002674 1.352458 24 V 0.091160 0.908885 25 V 0.145164 0.956707 26 V 0.145167 0.956722 27 V 0.161899 1.640308 28 V 0.181868 1.212427 29 V 0.181875 1.212424 30 V 0.190744 1.131408 31 V 0.300724 1.472914 32 V 0.300733 1.472914 33 V 0.318204 1.525550 34 V 0.318220 1.525507 35 V 0.467257 1.458981 36 V 0.526957 1.993654 37 V 0.548337 2.908082 38 V 0.550317 1.681350 39 V 0.561149 1.936028 40 V 0.591832 1.506295 41 V 0.601243 2.488805 42 V 0.601253 2.488816 43 V 0.601535 2.040082 44 V 0.601551 2.040049 45 V 0.624668 1.981562 46 V 0.624675 1.981601 47 V 0.667119 2.202995 48 V 0.667125 2.202980 49 V 0.742513 2.250299 50 V 0.819893 2.601619 51 V 0.819898 2.601592 52 V 0.826321 2.918581 53 V 0.844275 2.381462 54 V 0.844281 2.381467 55 V 0.924616 2.493115 56 V 0.936998 2.434509 57 V 0.937010 2.434594 58 V 0.958456 2.939223 59 V 1.078919 2.075264 60 V 1.078926 2.075273 61 V 1.129618 2.258499 62 V 1.129678 2.258515 63 V 1.201793 2.358456 64 V 1.261738 2.396463 65 V 1.300378 2.363396 66 V 1.406661 2.491290 67 V 1.406669 2.491298 68 V 1.428364 2.555566 69 V 1.428383 2.555586 70 V 1.431622 2.479008 71 V 1.431636 2.478997 72 V 1.750025 2.893980 73 V 1.757838 3.068525 74 V 1.814858 3.088142 75 V 1.882138 2.983726 76 V 1.923762 3.299623 77 V 1.923774 3.299633 78 V 1.969142 3.307618 79 V 1.969144 3.307621 80 V 1.978026 3.022648 81 V 1.978034 3.022662 82 V 2.023834 2.966076 83 V 2.074181 3.347383 84 V 2.074193 3.347337 85 V 2.296530 3.515726 86 V 2.296550 3.515687 87 V 2.356669 3.484745 88 V 2.356712 3.484753 89 V 2.366985 3.251799 90 V 2.411032 3.272241 91 V 2.414941 3.342706 92 V 2.414972 3.342806 93 V 2.443309 3.813939 94 V 2.443323 3.813923 95 V 2.494623 4.091541 96 V 2.494649 4.091603 97 V 2.525970 3.849209 98 V 2.593376 3.753145 99 V 2.600373 3.594356 100 V 2.600381 3.594364 101 V 2.657886 3.926158 102 V 2.771963 3.826401 103 V 2.811477 4.249484 104 V 2.811511 4.249480 105 V 3.049295 4.437291 106 V 3.049327 4.437439 107 V 3.192652 5.012978 108 V 3.235274 4.849000 109 V 3.248148 4.868906 110 V 3.248161 4.868849 111 V 3.394788 4.946376 112 V 3.509238 5.397569 113 V 3.509257 5.397616 114 V 3.952912 5.926572 115 V 4.130455 10.116818 116 V 4.161867 10.149937 117 V 4.161878 10.149955 118 V 4.439044 9.908764 119 V 4.439053 9.908746 120 V 4.830924 10.081129 Total kinetic energy from orbitals= 2.299465695484D+02 Exact polarizability: 71.767 0.000 71.764 0.000 0.000 21.424 Approx polarizability: 119.408 -0.001 119.404 0.000 0.000 32.010 ******************************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: Benzene Frequency Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -10.04020 2 C 1 S Val( 2S) 0.96398 -0.16543 3 C 1 S Ryd( 3S) 0.00055 1.21907 4 C 1 S Ryd( 4S) 0.00003 4.03357 5 C 1 px Val( 2p) 1.18783 -0.04683 6 C 1 px Ryd( 3p) 0.00514 1.08975 7 C 1 py Val( 2p) 1.07586 -0.03091 8 C 1 py Ryd( 3p) 0.00442 0.73368 9 C 1 pz Val( 2p) 0.99845 -0.09665 10 C 1 pz Ryd( 3p) 0.00061 0.62618 11 C 1 dxy Ryd( 3d) 0.00066 2.49664 12 C 1 dxz Ryd( 3d) 0.00032 1.91065 13 C 1 dyz Ryd( 3d) 0.00049 1.94875 14 C 1 dx2y2 Ryd( 3d) 0.00071 2.54523 15 C 1 dz2 Ryd( 3d) 0.00037 2.35778 16 C 2 S Cor( 1S) 1.99910 -10.04019 17 C 2 S Val( 2S) 0.96397 -0.16542 18 C 2 S Ryd( 3S) 0.00055 1.21899 19 C 2 S Ryd( 4S) 0.00003 4.03365 20 C 2 px Val( 2p) 1.07141 -0.03027 21 C 2 px Ryd( 3p) 0.00439 0.71952 22 C 2 py Val( 2p) 1.19230 -0.04747 23 C 2 py Ryd( 3p) 0.00517 1.10395 24 C 2 pz Val( 2p) 0.99845 -0.09664 25 C 2 pz Ryd( 3p) 0.00061 0.62618 26 C 2 dxy Ryd( 3d) 0.00064 2.48204 27 C 2 dxz Ryd( 3d) 0.00050 1.95029 28 C 2 dyz Ryd( 3d) 0.00031 1.90912 29 C 2 dx2y2 Ryd( 3d) 0.00073 2.55984 30 C 2 dz2 Ryd( 3d) 0.00037 2.35778 31 C 3 S Cor( 1S) 1.99910 -10.04019 32 C 3 S Val( 2S) 0.96397 -0.16542 33 C 3 S Ryd( 3S) 0.00055 1.21909 34 C 3 S Ryd( 4S) 0.00003 4.03353 35 C 3 px Val( 2p) 1.13636 -0.03951 36 C 3 px Ryd( 3p) 0.00481 0.92598 37 C 3 py Val( 2p) 1.12734 -0.03823 38 C 3 py Ryd( 3p) 0.00475 0.89745 39 C 3 pz Val( 2p) 0.99846 -0.09665 40 C 3 pz Ryd( 3p) 0.00061 0.62617 41 C 3 dxy Ryd( 3d) 0.00076 2.58421 42 C 3 dxz Ryd( 3d) 0.00040 1.92825 43 C 3 dyz Ryd( 3d) 0.00041 1.93116 44 C 3 dx2y2 Ryd( 3d) 0.00061 2.45767 45 C 3 dz2 Ryd( 3d) 0.00037 2.35778 46 C 4 S Cor( 1S) 1.99910 -10.04019 47 C 4 S Val( 2S) 0.96397 -0.16542 48 C 4 S Ryd( 3S) 0.00055 1.21908 49 C 4 S Ryd( 4S) 0.00003 4.03355 50 C 4 px Val( 2p) 1.18788 -0.04683 51 C 4 px Ryd( 3p) 0.00514 1.08983 52 C 4 py Val( 2p) 1.07582 -0.03091 53 C 4 py Ryd( 3p) 0.00442 0.73361 54 C 4 pz Val( 2p) 0.99845 -0.09664 55 C 4 pz Ryd( 3p) 0.00061 0.62618 56 C 4 dxy Ryd( 3d) 0.00066 2.49653 57 C 4 dxz Ryd( 3d) 0.00032 1.91071 58 C 4 dyz Ryd( 3d) 0.00049 1.94869 59 C 4 dx2y2 Ryd( 3d) 0.00071 2.54536 60 C 4 dz2 Ryd( 3d) 0.00037 2.35779 61 C 5 S Cor( 1S) 1.99910 -10.04019 62 C 5 S Val( 2S) 0.96396 -0.16542 63 C 5 S Ryd( 3S) 0.00055 1.21900 64 C 5 S Ryd( 4S) 0.00003 4.03363 65 C 5 px Val( 2p) 1.07137 -0.03027 66 C 5 px Ryd( 3p) 0.00439 0.71947 67 C 5 py Val( 2p) 1.19234 -0.04747 68 C 5 py Ryd( 3p) 0.00517 1.10400 69 C 5 pz Val( 2p) 0.99845 -0.09664 70 C 5 pz Ryd( 3p) 0.00061 0.62618 71 C 5 dxy Ryd( 3d) 0.00064 2.48196 72 C 5 dxz Ryd( 3d) 0.00050 1.95024 73 C 5 dyz Ryd( 3d) 0.00031 1.90917 74 C 5 dx2y2 Ryd( 3d) 0.00073 2.55995 75 C 5 dz2 Ryd( 3d) 0.00037 2.35778 76 C 6 S Cor( 1S) 1.99910 -10.04019 77 C 6 S Val( 2S) 0.96398 -0.16543 78 C 6 S Ryd( 3S) 0.00055 1.21909 79 C 6 S Ryd( 4S) 0.00003 4.03354 80 C 6 px Val( 2p) 1.13628 -0.03950 81 C 6 px Ryd( 3p) 0.00481 0.92586 82 C 6 py Val( 2p) 1.12743 -0.03824 83 C 6 py Ryd( 3p) 0.00475 0.89758 84 C 6 pz Val( 2p) 0.99846 -0.09665 85 C 6 pz Ryd( 3p) 0.00061 0.62617 86 C 6 dxy Ryd( 3d) 0.00076 2.58422 87 C 6 dxz Ryd( 3d) 0.00040 1.92814 88 C 6 dyz Ryd( 3d) 0.00041 1.93127 89 C 6 dx2y2 Ryd( 3d) 0.00061 2.45766 90 C 6 dz2 Ryd( 3d) 0.00037 2.35778 91 H 7 S Val( 1S) 0.76002 0.09829 92 H 7 S Ryd( 2S) 0.00083 0.57219 93 H 7 px Ryd( 2p) 0.00039 2.98837 94 H 7 py Ryd( 2p) 0.00009 2.58199 95 H 7 pz Ryd( 2p) 0.00012 2.23655 96 H 8 S Val( 1S) 0.76002 0.09828 97 H 8 S Ryd( 2S) 0.00083 0.57220 98 H 8 px Ryd( 2p) 0.00008 2.56580 99 H 8 py Ryd( 2p) 0.00040 3.00455 100 H 8 pz Ryd( 2p) 0.00012 2.23654 101 H 9 S Val( 1S) 0.76002 0.09829 102 H 9 S Ryd( 2S) 0.00083 0.57218 103 H 9 px Ryd( 2p) 0.00025 2.80146 104 H 9 py Ryd( 2p) 0.00023 2.76893 105 H 9 pz Ryd( 2p) 0.00012 2.23655 106 H 10 S Val( 1S) 0.76002 0.09829 107 H 10 S Ryd( 2S) 0.00083 0.57218 108 H 10 px Ryd( 2p) 0.00039 2.98845 109 H 10 py Ryd( 2p) 0.00009 2.58193 110 H 10 pz Ryd( 2p) 0.00012 2.23655 111 H 11 S Val( 1S) 0.76002 0.09829 112 H 11 S Ryd( 2S) 0.00083 0.57220 113 H 11 px Ryd( 2p) 0.00008 2.56576 114 H 11 py Ryd( 2p) 0.00040 3.00462 115 H 11 pz Ryd( 2p) 0.00012 2.23655 116 H 12 S Val( 1S) 0.76002 0.09829 117 H 12 S Ryd( 2S) 0.00083 0.57218 118 H 12 px Ryd( 2p) 0.00025 2.80133 119 H 12 py Ryd( 2p) 0.00023 2.76904 120 H 12 pz Ryd( 2p) 0.00012 2.23655 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23854 1.99910 4.22612 0.01331 6.23854 C 2 -0.23854 1.99910 4.22613 0.01331 6.23854 C 3 -0.23855 1.99910 4.22614 0.01331 6.23855 C 4 -0.23854 1.99910 4.22612 0.01331 6.23854 C 5 -0.23854 1.99910 4.22613 0.01331 6.23854 C 6 -0.23856 1.99910 4.22614 0.01331 6.23856 H 7 0.23855 0.00000 0.76002 0.00144 0.76145 H 8 0.23854 0.00000 0.76002 0.00144 0.76146 H 9 0.23855 0.00000 0.76002 0.00144 0.76145 H 10 0.23855 0.00000 0.76002 0.00144 0.76145 H 11 0.23854 0.00000 0.76002 0.00144 0.76146 H 12 0.23855 0.00000 0.76002 0.00144 0.76145 ======================================================================= * Total * 0.00000 11.99462 29.91692 0.08846 42.00000 Natural Population -------------------------------------------------------- Core 11.99462 ( 99.9552% of 12) Valence 29.91692 ( 99.7231% of 30) Natural Minimal Basis 41.91154 ( 99.7894% of 42) Natural Rydberg Basis 0.08846 ( 0.2106% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 2 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.26)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.76) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.76) 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 38.77568 3.22432 6 12 0 3 3 3 0.44 2(2) 1.90 38.77568 3.22432 6 12 0 3 3 3 0.44 3(1) 1.80 38.77568 3.22432 6 12 0 3 3 3 0.44 4(2) 1.80 38.77568 3.22432 6 12 0 3 3 3 0.44 5(1) 1.70 38.77568 3.22432 6 12 0 3 3 3 0.44 6(2) 1.70 38.77568 3.22432 6 12 0 3 3 3 0.44 7(1) 1.60 40.77477 1.22523 6 15 0 0 0 3 0.44 8(2) 1.60 40.10804 1.89196 6 14 0 1 1 3 0.44 9(3) 1.60 40.77477 1.22523 6 15 0 0 0 3 0.44 10(1) 1.50 40.77477 1.22523 6 15 0 0 0 3 0.44 11(2) 1.50 40.10804 1.89196 6 14 0 1 1 3 0.44 12(3) 1.50 40.77477 1.22523 6 15 0 0 0 3 0.44 13(1) 1.60 40.77477 1.22523 6 15 0 0 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99464 ( 99.955% of 12) Valence Lewis 28.78012 ( 95.934% of 30) ================== ============================ Total Lewis 40.77477 ( 97.083% of 42) ----------------------------------------------------- Valence non-Lewis 1.16530 ( 2.775% of 42) Rydberg non-Lewis 0.05993 ( 0.143% of 42) ================== ============================ Total non-Lewis 1.22523 ( 2.917% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98096) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.5728 -0.0098 0.5642 0.0343 -0.0001 0.0000 0.0164 0.0000 0.0000 0.0026 -0.0109 ( 50.00%) 0.7071* C 2 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.6009 -0.0336 -0.5341 0.0120 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0004 -0.0109 2. (1.98097) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.1621 -0.0272 -0.7874 -0.0231 0.0000 0.0000 -0.0087 0.0000 0.0000 -0.0141 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.2022 -0.0346 0.7781 0.0087 0.0000 0.0000 -0.0059 0.0000 0.0000 -0.0155 -0.0109 3. (1.66533) BD ( 2) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.9997 -0.0133 0.0000 0.0134 -0.0141 0.0000 0.0000 ( 50.00%) 0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0058 0.0186 0.0000 0.0000 4. (1.98305) BD ( 1) C 1 - H 7 ( 62.04%) 0.7876* C 1 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.8026 -0.0140 -0.2439 0.0042 0.0000 0.0000 0.0093 0.0000 0.0000 -0.0138 0.0105 ( 37.96%) 0.6161* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0218 0.0066 0.0000 5. (1.98098) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.7749 0.0249 -0.2139 0.0256 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0129 -0.0109 ( 50.00%) 0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.7630 -0.0064 0.2533 0.0351 -0.0001 0.0000 -0.0079 0.0000 0.0000 0.0146 -0.0109 6. (1.66534) BD ( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0132 -0.0143 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0190 -0.0046 0.0000 0.0000 7. (1.98305) BD ( 1) C 2 - H 8 ( 62.04%) 0.7876* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.1902 0.0033 0.8170 -0.0142 0.0000 0.0000 -0.0074 0.0000 0.0000 -0.0149 -0.0105 ( 37.96%) 0.6161* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0052 -0.0222 0.0000 8. (1.98096) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.2022 0.0346 -0.7782 -0.0087 0.0000 0.0000 -0.0059 0.0000 0.0000 -0.0155 -0.0109 ( 50.00%) 0.7071* C 4 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.1622 0.0272 0.7875 0.0231 0.0000 0.0000 -0.0087 0.0000 0.0000 -0.0141 -0.0109 9. (1.98305) BD ( 1) C 3 - H 9 ( 62.04%) 0.7876* C 3 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.6125 -0.0107 0.5731 -0.0100 0.0001 0.0000 0.0166 0.0000 0.0000 0.0011 -0.0105 ( 37.96%) 0.6161* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0166 -0.0156 0.0000 10. (1.98098) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.5727 0.0097 -0.5642 -0.0344 -0.0001 0.0000 0.0164 0.0000 0.0000 0.0026 -0.0109 ( 50.00%) 0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.6009 0.0336 0.5341 -0.0120 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0004 -0.0109 11. (1.66533) BD ( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.9997 -0.0133 0.0000 -0.0190 -0.0043 0.0000 0.0000 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0055 0.0187 0.0000 0.0000 12. (1.98305) BD ( 1) C 4 - H 10 ( 62.04%) 0.7876* C 4 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.8026 -0.0140 -0.2438 0.0042 0.0000 0.0000 -0.0093 0.0000 0.0000 0.0138 -0.0105 ( 37.96%) 0.6161* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0218 0.0066 0.0000 13. (1.98096) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.7750 -0.0249 0.2140 -0.0256 0.0001 0.0000 -0.0104 0.0000 0.0000 0.0129 -0.0109 ( 50.00%) 0.7071* C 6 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.7630 0.0064 -0.2533 -0.0351 -0.0001 0.0000 -0.0079 0.0000 0.0000 0.0146 -0.0109 14. (1.98305) BD ( 1) C 5 - H 11 ( 62.04%) 0.7876* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.1901 0.0033 0.8170 -0.0142 0.0000 0.0000 0.0073 0.0000 0.0000 0.0149 0.0105 ( 37.96%) 0.6161* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0052 -0.0222 0.0000 15. (1.98305) BD ( 1) C 6 - H 12 ( 62.04%) 0.7876* C 6 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.6124 -0.0107 0.5732 -0.0100 0.0000 0.0000 -0.0166 0.0000 0.0000 -0.0011 0.0105 ( 37.96%) 0.6161* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0166 -0.0156 0.0000 16. (1.99911) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99911) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99911) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99911) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99911) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99911) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00482) RY*( 1) C 1 s( 0.43%)p99.99( 92.53%)d16.36( 7.04%) 0.0000 -0.0135 0.0631 0.0115 -0.0288 -0.9199 0.0087 0.2797 0.0000 0.0000 0.1466 0.0000 0.0000 -0.2190 0.0305 23. (0.00273) RY*( 2) C 1 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0002 0.0000 -0.0115 0.2884 -0.0378 0.9484 0.0000 -0.0002 -0.1049 0.0000 0.0000 -0.0700 0.0000 24. (0.00061) RY*( 3) C 1 s( 0.00%)p 1.00( 1.58%)d62.32( 98.42%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1254 0.0000 -0.2457 -0.9612 0.0001 0.0000 25. (0.00040) RY*( 4) C 1 s( 0.00%)p 1.00( 87.23%)d 0.15( 12.77%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0081 0.9339 0.0000 0.3560 0.0308 0.0000 0.0000 26. (0.00023) RY*( 5) C 1 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.33%) 0.0000 0.0032 0.9771 0.1067 0.0191 0.0161 -0.0058 -0.0051 0.0000 0.0000 -0.0991 0.0001 0.0003 0.1488 0.0360 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 28. (0.00005) RY*( 7) C 1 s( 55.08%)p 0.01( 0.29%)d 0.81( 44.63%) 29. (0.00001) RY*( 8) C 1 s( 6.73%)p 1.06( 7.12%)d12.81( 86.15%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 31. (0.00001) RY*(10) C 1 s( 41.18%)p 0.00( 0.03%)d 1.43( 58.78%) 32. (0.00482) RY*( 1) C 2 s( 0.43%)p99.99( 92.53%)d16.34( 7.04%) 0.0000 -0.0135 0.0632 0.0115 -0.0068 -0.2181 0.0294 0.9364 0.0000 0.0001 0.1163 0.0000 0.0000 0.2364 0.0305 33. (0.00273) RY*( 2) C 2 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0003 0.0000 0.0384 -0.9654 0.0089 -0.2249 0.0000 -0.0001 -0.1133 0.0000 0.0000 0.0556 0.0000 34. (0.00061) RY*( 3) C 2 s( 0.00%)p 1.00( 1.59%)d62.09( 98.41%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1256 0.0001 0.9753 0.1814 -0.0001 0.0000 35. (0.00040) RY*( 4) C 2 s( 0.00%)p 1.00( 87.23%)d 0.15( 12.77%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0081 -0.9339 0.0000 0.0545 0.3532 0.0000 -0.0001 36. (0.00023) RY*( 5) C 2 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.32%) 0.0000 0.0032 0.9771 0.1067 0.0046 0.0041 -0.0195 -0.0165 0.0000 0.0001 -0.0786 -0.0001 -0.0001 -0.1605 0.0359 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 38. (0.00005) RY*( 7) C 2 s( 55.09%)p 0.01( 0.29%)d 0.81( 44.62%) 39. (0.00001) RY*( 8) C 2 s( 6.72%)p 1.06( 7.12%)d12.81( 86.16%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 41. (0.00001) RY*(10) C 2 s( 41.18%)p 0.00( 0.03%)d 1.43( 58.79%) 42. (0.00482) RY*( 1) C 3 s( 0.43%)p99.99( 92.53%)d16.36( 7.04%) 0.0000 -0.0135 0.0631 0.0115 0.0220 0.7021 0.0206 0.6568 0.0000 0.0000 -0.2629 0.0000 0.0000 -0.0175 0.0305 43. (0.00273) RY*( 2) C 3 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0003 0.0000 -0.0270 0.6772 0.0288 -0.7239 0.0000 0.0001 -0.0082 0.0000 0.0000 0.1259 0.0000 44. (0.00061) RY*( 3) C 3 s( 0.00%)p 1.00( 1.60%)d61.44( 98.40%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1263 0.0000 0.7096 -0.6932 -0.0001 0.0000 45. (0.00040) RY*( 4) C 3 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0081 0.9338 0.0000 -0.1508 -0.3243 0.0000 -0.0001 46. (0.00023) RY*( 5) C 3 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.32%) 0.0000 0.0032 0.9771 0.1068 -0.0146 -0.0125 -0.0136 -0.0114 0.0000 -0.0001 0.1784 0.0000 0.0001 0.0113 0.0360 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 48. (0.00005) RY*( 7) C 3 s( 55.09%)p 0.01( 0.29%)d 0.81( 44.62%) 49. (0.00001) RY*( 8) C 3 s( 6.74%)p 1.06( 7.12%)d12.79( 86.15%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 51. (0.00001) RY*(10) C 3 s( 41.17%)p 0.00( 0.03%)d 1.43( 58.80%) 52. (0.00482) RY*( 1) C 4 s( 0.43%)p99.99( 92.53%)d16.36( 7.04%) 0.0000 -0.0135 0.0631 0.0115 0.0288 0.9200 -0.0088 -0.2793 0.0000 0.0000 0.1466 0.0000 0.0000 -0.2190 0.0305 53. (0.00273) RY*( 2) C 4 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0002 0.0000 -0.0115 0.2880 -0.0377 0.9485 0.0000 0.0002 0.1048 0.0000 0.0000 0.0703 0.0000 54. (0.00061) RY*( 3) C 4 s( 0.00%)p 1.00( 1.61%)d61.01( 98.39%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1267 -0.0001 0.3307 0.9351 0.0001 0.0000 55. (0.00040) RY*( 4) C 4 s( 0.00%)p 1.00( 87.20%)d 0.15( 12.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0081 0.9338 0.0000 -0.2783 0.2249 0.0000 0.0000 56. (0.00023) RY*( 5) C 4 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.32%) 0.0000 0.0032 0.9771 0.1067 -0.0191 -0.0162 0.0058 0.0047 0.0000 0.0001 -0.0999 -0.0001 -0.0002 0.1482 0.0360 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 58. (0.00005) RY*( 7) C 4 s( 55.08%)p 0.01( 0.29%)d 0.81( 44.63%) 59. (0.00001) RY*( 8) C 4 s( 15.15%)p 0.43( 6.49%)d 5.17( 78.36%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 61. (0.00001) RY*(10) C 4 s( 32.77%)p 0.02( 0.66%)d 2.03( 66.58%) 62. (0.00482) RY*( 1) C 5 s( 0.43%)p99.99( 92.53%)d16.34( 7.04%) 0.0000 -0.0135 0.0632 0.0115 0.0069 0.2177 -0.0294 -0.9365 0.0000 0.0000 0.1163 0.0000 0.0000 0.2364 0.0305 63. (0.00273) RY*( 2) C 5 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0002 0.0000 0.0384 -0.9655 0.0090 -0.2245 0.0000 0.0001 0.1131 0.0000 0.0000 -0.0558 0.0000 64. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 1.60%)d61.33( 98.40%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.1264 0.0001 -0.9551 -0.2680 -0.0001 0.0000 65. (0.00040) RY*( 4) C 5 s( 0.00%)p 1.00( 87.21%)d 0.15( 12.79%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0081 0.9338 0.0000 -0.2056 0.2927 0.0000 0.0001 66. (0.00023) RY*( 5) C 5 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.32%) 0.0000 0.0032 0.9771 0.1067 -0.0045 -0.0037 0.0195 0.0166 0.0000 0.0001 -0.0795 0.0001 0.0001 -0.1601 0.0359 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 68. (0.00005) RY*( 7) C 5 s( 55.09%)p 0.01( 0.29%)d 0.81( 44.62%) 69. (0.00001) RY*( 8) C 5 s( 6.72%)p 1.06( 7.12%)d12.81( 86.16%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 71. (0.00001) RY*(10) C 5 s( 41.18%)p 0.00( 0.03%)d 1.43( 58.79%) 72. (0.00482) RY*( 1) C 6 s( 0.43%)p99.99( 92.53%)d16.36( 7.04%) 0.0000 -0.0135 0.0631 0.0115 -0.0220 -0.7019 -0.0206 -0.6571 0.0000 0.0000 -0.2629 0.0000 0.0000 -0.0175 0.0305 73. (0.00273) RY*( 2) C 6 s( 0.00%)p 1.00( 98.41%)d 0.02( 1.59%) 0.0000 0.0000 0.0001 0.0000 -0.0270 0.6774 0.0288 -0.7236 0.0000 -0.0001 0.0085 0.0000 0.0000 -0.1259 0.0000 74. (0.00061) RY*( 3) C 6 s( 0.00%)p 1.00( 1.59%)d62.02( 98.41%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1257 0.0000 -0.6447 0.7540 -0.0001 0.0000 75. (0.00040) RY*( 4) C 6 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0081 0.9339 0.0000 0.3332 0.1294 0.0000 -0.0001 76. (0.00023) RY*( 5) C 6 s( 96.61%)p 0.00( 0.07%)d 0.03( 3.32%) 0.0000 0.0032 0.9771 0.1068 0.0146 0.0123 0.0137 0.0117 0.0000 0.0000 0.1783 0.0001 -0.0001 0.0123 0.0360 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.64%)d60.09( 98.36%) 78. (0.00005) RY*( 7) C 6 s( 55.09%)p 0.01( 0.29%)d 0.81( 44.62%) 79. (0.00001) RY*( 8) C 6 s( 6.79%)p 1.05( 7.12%)d12.68( 86.09%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.23%)d 7.91( 88.77%) 81. (0.00001) RY*(10) C 6 s( 41.11%)p 0.00( 0.03%)d 1.43( 58.85%) 82. (0.00083) RY*( 1) H 7 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0075 -0.0023 0.0000 83. (0.00012) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0001 1.0000 84. (0.00006) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 85. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 86. (0.00083) RY*( 1) H 8 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0017 -0.0077 0.0000 87. (0.00012) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 88. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 89. (0.00001) RY*( 4) H 8 s( 0.06%)p99.99( 99.94%) 90. (0.00083) RY*( 1) H 9 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0057 -0.0054 0.0001 91. (0.00012) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 -0.0001 0.0000 1.0000 92. (0.00006) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 93. (0.00001) RY*( 4) H 9 s( 0.06%)p99.99( 99.94%) 94. (0.00083) RY*( 1) H 10 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0075 0.0024 0.0000 95. (0.00012) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0002 1.0000 96. (0.00006) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 97. (0.00001) RY*( 4) H 10 s( 0.06%)p99.99( 99.94%) 98. (0.00083) RY*( 1) H 11 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 -0.0018 0.0077 0.0000 99. (0.00012) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 100. (0.00006) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 101. (0.00001) RY*( 4) H 11 s( 0.06%)p99.99( 99.94%) 102. (0.00083) RY*( 1) H 12 s( 99.99%)p 0.00( 0.01%) -0.0016 1.0000 0.0058 0.0054 0.0000 103. (0.00012) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 104. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 105. (0.00001) RY*( 4) H 12 s( 0.06%)p99.99( 99.94%) 106. (0.01576) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 0.5728 -0.0098 0.5642 0.0343 -0.0001 0.0000 0.0164 0.0000 0.0000 0.0026 -0.0109 ( 50.00%) -0.7071* C 2 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5932 -0.0078 0.0006 -0.6009 -0.0336 -0.5341 0.0120 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0004 -0.0109 107. (0.01576) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.1621 -0.0272 -0.7874 -0.0231 0.0000 0.0000 -0.0087 0.0000 0.0000 -0.0141 -0.0109 ( 50.00%) -0.7071* C 6 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.2022 -0.0346 0.7781 0.0087 0.0000 0.0000 -0.0059 0.0000 0.0000 -0.0155 -0.0109 108. (0.33241) BD*( 2) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.9997 -0.0133 0.0000 0.0134 -0.0141 0.0000 0.0000 ( 50.00%) -0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0058 0.0186 0.0000 0.0000 109. (0.01225) BD*( 1) C 1 - H 7 ( 37.96%) 0.6161* C 1 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.8026 0.0140 0.2439 -0.0042 0.0000 0.0000 -0.0093 0.0000 0.0000 0.0138 -0.0105 ( 62.04%) -0.7876* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0218 -0.0066 0.0000 110. (0.01576) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 -0.7749 -0.0249 0.2139 -0.0256 0.0000 0.0000 0.0105 0.0000 0.0000 -0.0129 0.0109 ( 50.00%) -0.7071* C 3 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0001 -0.5933 0.0079 -0.0006 0.7630 0.0064 -0.2533 -0.0351 0.0001 0.0000 0.0079 0.0000 0.0000 -0.0146 0.0109 111. (0.33240) BD*( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0132 -0.0143 0.0000 0.0000 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 -0.0190 -0.0046 0.0000 0.0000 112. (0.01226) BD*( 1) C 2 - H 8 ( 37.96%) 0.6161* C 2 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 0.1902 -0.0033 -0.8170 0.0142 0.0000 0.0000 0.0074 0.0000 0.0000 0.0149 0.0105 ( 62.04%) -0.7876* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 -0.0052 0.0222 0.0000 113. (0.01577) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 -0.2022 -0.0346 0.7782 0.0087 0.0000 0.0000 0.0059 0.0000 0.0000 0.0155 0.0109 ( 50.00%) -0.7071* C 4 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 0.1622 -0.0272 -0.7875 -0.0231 0.0000 0.0000 0.0087 0.0000 0.0000 0.0141 0.0109 114. (0.01225) BD*( 1) C 3 - H 9 ( 37.96%) 0.6161* C 3 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.6125 0.0107 -0.5731 0.0100 -0.0001 0.0000 -0.0166 0.0000 0.0000 -0.0011 0.0105 ( 62.04%) -0.7876* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0166 0.0156 0.0000 115. (0.01576) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 -0.5727 0.0097 -0.5642 -0.0344 -0.0001 0.0000 0.0164 0.0000 0.0000 0.0026 -0.0109 ( 50.00%) -0.7071* C 5 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0001 0.5933 -0.0079 0.0006 0.6009 0.0336 0.5341 -0.0120 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0004 -0.0109 116. (0.33240) BD*( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.9997 -0.0133 0.0000 -0.0190 -0.0043 0.0000 0.0000 ( 50.00%) -0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0133 0.0000 0.0055 0.0187 0.0000 0.0000 117. (0.01225) BD*( 1) C 4 - H 10 ( 37.96%) 0.6161* C 4 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) 0.0003 -0.5437 -0.0126 0.0010 -0.8026 0.0140 0.2438 -0.0042 0.0000 0.0000 0.0093 0.0000 0.0000 -0.0138 0.0105 ( 62.04%) -0.7876* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0014 0.0218 -0.0066 0.0000 118. (0.01576) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 0.7750 0.0249 -0.2140 0.0256 -0.0001 0.0000 0.0104 0.0000 0.0000 -0.0129 0.0109 ( 50.00%) -0.7071* C 6 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5932 0.0078 -0.0006 -0.7630 -0.0064 0.2533 0.0351 0.0001 0.0000 0.0079 0.0000 0.0000 -0.0146 0.0109 119. (0.01226) BD*( 1) C 5 - H 11 ( 37.96%) 0.6161* C 5 s( 29.57%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 0.1901 -0.0033 -0.8170 0.0142 0.0000 0.0000 -0.0073 0.0000 0.0000 -0.0149 -0.0105 ( 62.04%) -0.7876* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 -0.0052 0.0222 0.0000 120. (0.01225) BD*( 1) C 6 - H 12 ( 37.96%) 0.6161* C 6 s( 29.58%)p 2.38( 70.39%)d 0.00( 0.04%) -0.0003 0.5437 0.0126 -0.0010 -0.6124 0.0107 -0.5732 0.0100 0.0000 0.0000 0.0166 0.0000 0.0000 0.0011 -0.0105 ( 62.04%) -0.7876* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0014 0.0166 0.0156 0.0000 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) C 1 - C 2 90.0 43.1 90.0 46.7 3.7 90.0 219.5 3.6 2. BD ( 1) C 1 - C 6 90.0 283.1 90.0 279.4 3.7 90.0 106.8 3.7 3. BD ( 2) C 1 - C 6 90.0 283.1 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 343.1 90.0 346.8 3.7 90.0 159.4 3.7 6. BD ( 2) C 2 - C 3 90.0 343.1 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 283.1 90.0 286.8 3.6 90.0 99.5 3.6 10. BD ( 1) C 4 - C 5 90.0 223.1 90.0 226.8 3.7 90.0 39.4 3.7 11. BD ( 2) C 4 - C 5 90.0 223.1 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 163.1 90.0 166.7 3.6 90.0 339.5 3.6 108. BD*( 2) C 1 - C 6 90.0 283.1 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 343.1 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 223.1 0.0 0.0 90.0 0.0 0.0 90.0 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) C 1 - C 2 / 42. RY*( 1) C 3 0.71 1.96 0.034 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.41 1.40 0.040 1. BD ( 1) C 1 - C 2 / 72. RY*( 1) C 6 0.71 1.96 0.034 1. BD ( 1) C 1 - C 2 / 73. RY*( 2) C 6 1.41 1.40 0.040 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - C 6 2.50 1.27 0.050 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 2.50 1.27 0.050 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 8 1.13 1.17 0.033 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.32 1.17 0.047 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 6 - H 12 2.32 1.17 0.047 2. BD ( 1) C 1 - C 6 / 32. RY*( 1) C 2 0.72 1.96 0.034 2. BD ( 1) C 1 - C 6 / 33. RY*( 2) C 2 1.41 1.40 0.040 2. BD ( 1) C 1 - C 6 / 62. RY*( 1) C 5 0.72 1.96 0.034 2. BD ( 1) C 1 - C 6 / 63. RY*( 2) C 5 1.41 1.40 0.040 2. BD ( 1) C 1 - C 6 /106. BD*( 1) C 1 - C 2 2.50 1.27 0.050 2. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 2. BD ( 1) C 1 - C 6 /112. BD*( 1) C 2 - H 8 2.31 1.17 0.046 2. BD ( 1) C 1 - C 6 /118. BD*( 1) C 5 - C 6 2.50 1.27 0.050 2. BD ( 1) C 1 - C 6 /119. BD*( 1) C 5 - H 11 2.31 1.17 0.046 2. BD ( 1) C 1 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 3. BD ( 2) C 1 - C 6 / 35. RY*( 4) C 2 1.48 1.00 0.038 3. BD ( 2) C 1 - C 6 / 65. RY*( 4) C 5 1.48 1.00 0.038 3. BD ( 2) C 1 - C 6 /111. BD*( 2) C 2 - C 3 20.42 0.28 0.068 3. BD ( 2) C 1 - C 6 /116. BD*( 2) C 4 - C 5 20.42 0.28 0.068 4. BD ( 1) C 1 - H 7 / 32. RY*( 1) C 2 1.11 1.79 0.040 4. BD ( 1) C 1 - H 7 / 72. RY*( 1) C 6 1.11 1.79 0.040 4. BD ( 1) C 1 - H 7 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 4. BD ( 1) C 1 - H 7 /107. BD*( 1) C 1 - C 6 0.78 1.10 0.026 4. BD ( 1) C 1 - H 7 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 4. BD ( 1) C 1 - H 7 /118. BD*( 1) C 5 - C 6 3.56 1.10 0.056 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.41 1.40 0.040 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 2.50 1.27 0.050 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 7 2.31 1.17 0.046 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 8 1.13 1.17 0.033 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.50 1.27 0.050 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 10 2.31 1.17 0.046 6. BD ( 2) C 2 - C 3 / 25. RY*( 4) C 1 1.48 1.00 0.038 6. BD ( 2) C 2 - C 3 / 55. RY*( 4) C 4 1.48 1.00 0.038 6. BD ( 2) C 2 - C 3 /108. BD*( 2) C 1 - C 6 20.42 0.28 0.068 6. BD ( 2) C 2 - C 3 /116. BD*( 2) C 4 - C 5 20.42 0.28 0.068 7. BD ( 1) C 2 - H 8 / 22. RY*( 1) C 1 1.11 1.79 0.040 7. BD ( 1) C 2 - H 8 / 42. RY*( 1) C 3 1.11 1.79 0.040 7. BD ( 1) C 2 - H 8 /106. BD*( 1) C 1 - C 2 0.78 1.10 0.026 7. BD ( 1) C 2 - H 8 /107. BD*( 1) C 1 - C 6 3.56 1.10 0.056 7. BD ( 1) C 2 - H 8 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 7. BD ( 1) C 2 - H 8 /113. BD*( 1) C 3 - C 4 3.57 1.10 0.056 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.71 1.96 0.034 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.41 1.40 0.040 8. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 0.71 1.96 0.034 8. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.41 1.40 0.040 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 2.50 1.27 0.050 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 8 2.32 1.17 0.047 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.033 8. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.32 1.17 0.047 9. BD ( 1) C 3 - H 9 / 32. RY*( 1) C 2 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 / 52. RY*( 1) C 4 1.11 1.79 0.040 9. BD ( 1) C 3 - H 9 /106. BD*( 1) C 1 - C 2 3.57 1.10 0.056 9. BD ( 1) C 3 - H 9 /110. BD*( 1) C 2 - C 3 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /113. BD*( 1) C 3 - C 4 0.78 1.10 0.026 9. BD ( 1) C 3 - H 9 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 / 72. RY*( 1) C 6 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 73. RY*( 2) C 6 1.41 1.40 0.040 10. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 2.50 1.27 0.050 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.31 1.17 0.046 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.033 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - C 6 2.50 1.27 0.050 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 10. BD ( 1) C 4 - C 5 /120. BD*( 1) C 6 - H 12 2.31 1.17 0.046 11. BD ( 2) C 4 - C 5 / 45. RY*( 4) C 3 1.48 1.00 0.038 11. BD ( 2) C 4 - C 5 / 75. RY*( 4) C 6 1.48 1.00 0.038 11. BD ( 2) C 4 - C 5 /108. BD*( 2) C 1 - C 6 20.42 0.28 0.068 11. BD ( 2) C 4 - C 5 /111. BD*( 2) C 2 - C 3 20.42 0.28 0.068 12. BD ( 1) C 4 - H 10 / 42. RY*( 1) C 3 1.11 1.79 0.040 12. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.11 1.79 0.040 12. BD ( 1) C 4 - H 10 /110. BD*( 1) C 2 - C 3 3.56 1.10 0.056 12. BD ( 1) C 4 - H 10 /113. BD*( 1) C 3 - C 4 0.78 1.10 0.026 12. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 12. BD ( 1) C 4 - H 10 /118. BD*( 1) C 5 - C 6 3.56 1.10 0.056 13. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 0.71 1.96 0.034 13. BD ( 1) C 5 - C 6 / 23. RY*( 2) C 1 1.41 1.40 0.040 13. BD ( 1) C 5 - C 6 / 52. RY*( 1) C 4 0.71 1.96 0.034 13. BD ( 1) C 5 - C 6 / 53. RY*( 2) C 4 1.41 1.40 0.040 13. BD ( 1) C 5 - C 6 /107. BD*( 1) C 1 - C 6 2.50 1.27 0.050 13. BD ( 1) C 5 - C 6 /109. BD*( 1) C 1 - H 7 2.32 1.17 0.047 13. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.50 1.27 0.050 13. BD ( 1) C 5 - C 6 /117. BD*( 1) C 4 - H 10 2.32 1.17 0.047 13. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 13. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 / 72. RY*( 1) C 6 1.11 1.79 0.040 14. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 6 3.56 1.10 0.056 14. BD ( 1) C 5 - H 11 /113. BD*( 1) C 3 - C 4 3.57 1.10 0.056 14. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.78 1.10 0.026 14. BD ( 1) C 5 - H 11 /118. BD*( 1) C 5 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 / 22. RY*( 1) C 1 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 / 62. RY*( 1) C 5 1.11 1.79 0.040 15. BD ( 1) C 6 - H 12 /106. BD*( 1) C 1 - C 2 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /107. BD*( 1) C 1 - C 6 0.78 1.10 0.026 15. BD ( 1) C 6 - H 12 /115. BD*( 1) C 4 - C 5 3.56 1.10 0.056 15. BD ( 1) C 6 - H 12 /118. BD*( 1) C 5 - C 6 0.78 1.10 0.026 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.62 10.76 0.118 16. CR ( 1) C 1 / 73. RY*( 2) C 6 1.62 10.76 0.118 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 16. CR ( 1) C 1 /112. BD*( 1) C 2 - H 8 0.66 10.53 0.075 16. CR ( 1) C 1 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.078 16. CR ( 1) C 1 /120. BD*( 1) C 6 - H 12 0.67 10.53 0.075 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.62 10.76 0.118 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.62 10.76 0.118 17. CR ( 1) C 2 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.078 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 7 0.66 10.53 0.075 17. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.078 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 9 0.67 10.53 0.075 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.62 10.76 0.118 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.62 10.76 0.118 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 8 0.67 10.53 0.075 18. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 18. CR ( 1) C 3 /117. BD*( 1) C 4 - H 10 0.66 10.53 0.075 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.62 10.76 0.118 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.62 10.76 0.118 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 9 0.66 10.53 0.075 19. CR ( 1) C 4 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.078 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.67 10.53 0.075 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.62 10.76 0.118 20. CR ( 1) C 5 / 73. RY*( 2) C 6 1.62 10.76 0.118 20. CR ( 1) C 5 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.078 20. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.078 20. CR ( 1) C 5 /117. BD*( 1) C 4 - H 10 0.67 10.53 0.075 20. CR ( 1) C 5 /120. BD*( 1) C 6 - H 12 0.66 10.53 0.075 21. CR ( 1) C 6 / 23. RY*( 2) C 1 1.62 10.76 0.118 21. CR ( 1) C 6 / 63. RY*( 2) C 5 1.62 10.76 0.118 21. CR ( 1) C 6 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 21. CR ( 1) C 6 /109. BD*( 1) C 1 - H 7 0.67 10.53 0.075 21. CR ( 1) C 6 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 21. CR ( 1) C 6 /119. BD*( 1) C 5 - H 11 0.66 10.53 0.075 108. BD*( 2) C 1 - C 6 / 25. RY*( 4) C 1 1.71 0.72 0.077 108. BD*( 2) C 1 - C 6 / 75. RY*( 4) C 6 1.71 0.72 0.077 111. BD*( 2) C 2 - C 3 / 35. RY*( 4) C 2 1.71 0.72 0.077 111. BD*( 2) C 2 - C 3 / 45. RY*( 4) C 3 1.70 0.72 0.077 116. BD*( 2) C 4 - C 5 / 55. RY*( 4) C 4 1.70 0.72 0.077 116. BD*( 2) C 4 - C 5 / 65. RY*( 4) C 5 1.70 0.72 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6) 1. BD ( 1) C 1 - C 2 1.98096 -0.68185 110(g),107(g),114(v),120(v) 43(v),73(v),109(g),112(g) 42(v),72(v) 2. BD ( 1) C 1 - C 6 1.98097 -0.68199 106(g),118(g),119(v),112(v) 63(v),33(v),120(g),109(g) 32(v),62(v) 3. BD ( 2) C 1 - C 6 1.66533 -0.23794 116(v),111(v),65(v),35(v) 4. BD ( 1) C 1 - H 7 1.98305 -0.51236 118(v),110(v),72(v),32(v) 107(g),106(g) 5. BD ( 1) C 2 - C 3 1.98098 -0.68201 106(g),113(g),109(v),117(v) 53(v),23(v),114(g),112(g) 22(v),52(v) 6. BD ( 2) C 2 - C 3 1.66534 -0.23795 108(v),116(v),55(v),25(v) 7. BD ( 1) C 2 - H 8 1.98305 -0.51235 113(v),107(v),42(v),22(v) 110(g),106(g) 8. BD ( 1) C 3 - C 4 1.98096 -0.68183 110(g),115(g),112(v),119(v) 33(v),63(v),114(g),117(g) 62(v),32(v) 9. BD ( 1) C 3 - H 9 1.98305 -0.51236 106(v),115(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - C 5 1.98098 -0.68201 118(g),113(g),120(v),114(v) 43(v),73(v),117(g),119(g) 42(v),72(v) 11. BD ( 2) C 4 - C 5 1.66533 -0.23794 108(v),111(v),45(v),75(v) 12. BD ( 1) C 4 - H 10 1.98305 -0.51236 118(v),110(v),62(v),42(v) 115(g),113(g) 13. BD ( 1) C 5 - C 6 1.98096 -0.68186 115(g),107(g),117(v),109(v) 23(v),53(v),119(g),120(g) 52(v),22(v) 14. BD ( 1) C 5 - H 11 1.98305 -0.51235 113(v),107(v),52(v),72(v) 115(g),118(g) 15. BD ( 1) C 6 - H 12 1.98305 -0.51235 106(v),115(v),22(v),62(v) 107(g),118(g) 16. CR ( 1) C 1 1.99911 -10.04058 73(v),33(v),118(v),110(v) 120(v),112(v) 17. CR ( 1) C 2 1.99911 -10.04057 43(v),23(v),113(v),107(v) 114(v),109(v) 18. CR ( 1) C 3 1.99911 -10.04057 33(v),53(v),106(v),115(v) 112(v),117(v) 19. CR ( 1) C 4 1.99911 -10.04057 63(v),43(v),118(v),110(v) 119(v),114(v) 20. CR ( 1) C 5 1.99911 -10.04057 53(v),73(v),113(v),107(v) 117(v),120(v) 21. CR ( 1) C 6 1.99911 -10.04057 23(v),63(v),106(v),115(v) 109(v),119(v) 22. RY*( 1) C 1 0.00482 1.27863 23. RY*( 2) C 1 0.00273 0.71507 24. RY*( 3) C 1 0.00061 1.93088 25. RY*( 4) C 1 0.00040 0.76526 26. RY*( 5) C 1 0.00023 1.11052 27. RY*( 6) C 1 0.00010 2.42554 28. RY*( 7) C 1 0.00005 3.50249 29. RY*( 8) C 1 0.00001 2.43634 30. RY*( 9) C 1 0.00000 1.79029 31. RY*( 10) C 1 0.00001 2.98817 32. RY*( 1) C 2 0.00482 1.27866 33. RY*( 2) C 2 0.00273 0.71508 34. RY*( 3) C 2 0.00061 1.93082 35. RY*( 4) C 2 0.00040 0.76533 36. RY*( 5) C 2 0.00023 1.11053 37. RY*( 6) C 2 0.00010 2.42553 38. RY*( 7) C 2 0.00005 3.50263 39. RY*( 8) C 2 0.00001 2.43631 40. RY*( 9) C 2 0.00000 1.79029 41. RY*( 10) C 2 0.00001 2.98806 42. RY*( 1) C 3 0.00482 1.27863 43. RY*( 2) C 3 0.00273 0.71508 44. RY*( 3) C 3 0.00061 1.93059 45. RY*( 4) C 3 0.00040 0.76559 46. RY*( 5) C 3 0.00023 1.11045 47. RY*( 6) C 3 0.00010 2.42554 48. RY*( 7) C 3 0.00005 3.50266 49. RY*( 8) C 3 0.00001 2.43654 50. RY*( 9) C 3 0.00000 1.79026 51. RY*( 10) C 3 0.00001 2.98786 52. RY*( 1) C 4 0.00482 1.27863 53. RY*( 2) C 4 0.00273 0.71507 54. RY*( 3) C 4 0.00061 1.93043 55. RY*( 4) C 4 0.00040 0.76570 56. RY*( 5) C 4 0.00023 1.11053 57. RY*( 6) C 4 0.00010 2.42554 58. RY*( 7) C 4 0.00005 3.50248 59. RY*( 8) C 4 0.00001 2.57154 60. RY*( 9) C 4 0.00000 1.79030 61. RY*( 10) C 4 0.00001 2.85299 62. RY*( 1) C 5 0.00482 1.27866 63. RY*( 2) C 5 0.00273 0.71509 64. RY*( 3) C 5 0.00061 1.93056 65. RY*( 4) C 5 0.00040 0.76559 66. RY*( 5) C 5 0.00023 1.11053 67. RY*( 6) C 5 0.00010 2.42554 68. RY*( 7) C 5 0.00005 3.50265 69. RY*( 8) C 5 0.00001 2.43632 70. RY*( 9) C 5 0.00000 1.79029 71. RY*( 10) C 5 0.00001 2.98804 72. RY*( 1) C 6 0.00482 1.27863 73. RY*( 2) C 6 0.00273 0.71508 74. RY*( 3) C 6 0.00061 1.93079 75. RY*( 4) C 6 0.00040 0.76539 76. RY*( 5) C 6 0.00023 1.11046 77. RY*( 6) C 6 0.00010 2.42554 78. RY*( 7) C 6 0.00005 3.50263 79. RY*( 8) C 6 0.00001 2.43741 80. RY*( 9) C 6 0.00000 1.79026 81. RY*( 10) C 6 0.00001 2.98700 82. RY*( 1) H 7 0.00083 0.57367 83. RY*( 2) H 7 0.00012 2.23655 84. RY*( 3) H 7 0.00006 2.54064 85. RY*( 4) H 7 0.00001 3.02223 86. RY*( 1) H 8 0.00083 0.57369 87. RY*( 2) H 8 0.00012 2.23654 88. RY*( 3) H 8 0.00006 2.54065 89. RY*( 4) H 8 0.00001 3.02221 90. RY*( 1) H 9 0.00083 0.57366 91. RY*( 2) H 9 0.00012 2.23655 92. RY*( 3) H 9 0.00006 2.54065 93. RY*( 4) H 9 0.00001 3.02224 94. RY*( 1) H 10 0.00083 0.57367 95. RY*( 2) H 10 0.00012 2.23655 96. RY*( 3) H 10 0.00006 2.54065 97. RY*( 4) H 10 0.00001 3.02224 98. RY*( 1) H 11 0.00083 0.57369 99. RY*( 2) H 11 0.00012 2.23655 100. RY*( 3) H 11 0.00006 2.54065 101. RY*( 4) H 11 0.00001 3.02223 102. RY*( 1) H 12 0.00083 0.57366 103. RY*( 2) H 12 0.00012 2.23655 104. RY*( 3) H 12 0.00006 2.54065 105. RY*( 4) H 12 0.00001 3.02223 106. BD*( 1) C 1 - C 2 0.01576 0.58805 107. BD*( 1) C 1 - C 6 0.01576 0.58829 108. BD*( 2) C 1 - C 6 0.33241 0.04294 111(v),116(v),25(g),75(g) 109. BD*( 1) C 1 - H 7 0.01225 0.48658 110. BD*( 1) C 2 - C 3 0.01576 0.58833 111. BD*( 2) C 2 - C 3 0.33240 0.04295 116(v),108(v),35(g),45(g) 112. BD*( 1) C 2 - H 8 0.01226 0.48656 113. BD*( 1) C 3 - C 4 0.01577 0.58801 114. BD*( 1) C 3 - H 9 0.01225 0.48659 115. BD*( 1) C 4 - C 5 0.01576 0.58834 116. BD*( 2) C 4 - C 5 0.33240 0.04295 111(v),108(v),65(g),55(g) 117. BD*( 1) C 4 - H 10 0.01225 0.48659 118. BD*( 1) C 5 - C 6 0.01576 0.58805 119. BD*( 1) C 5 - H 11 0.01226 0.48657 120. BD*( 1) C 6 - H 12 0.01225 0.48658 ------------------------------- Total Lewis 40.77477 ( 97.0828%) Valence non-Lewis 1.16530 ( 2.7745%) Rydberg non-Lewis 0.05993 ( 0.1427%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.6728 -0.0009 -0.0009 0.0001 6.6686 15.6846 Low frequencies --- 414.0392 414.6031 621.0860 Diagonal vibrational polarizability: 0.2796010 0.2794350 4.1548187 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 414.0392 414.6031 621.0860 Red. masses -- 2.9400 2.9439 6.0699 Frc consts -- 0.2970 0.2982 1.3795 IR Inten -- 0.0001 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 0.00 0.00 0.21 0.34 -0.06 0.00 2 6 0.00 0.00 0.24 0.00 0.00 0.00 0.04 0.28 0.00 3 6 0.00 0.00 -0.12 0.00 0.00 -0.21 -0.04 0.16 0.00 4 6 0.00 0.00 -0.12 0.00 0.00 0.21 -0.34 0.06 0.00 5 6 0.00 0.00 0.24 0.00 0.00 0.00 -0.04 -0.28 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.21 0.04 -0.16 0.00 7 1 0.00 0.00 -0.26 0.00 0.00 0.45 0.31 -0.16 0.00 8 1 0.00 0.00 0.52 0.00 0.00 0.00 -0.21 0.22 0.00 9 1 0.00 0.00 -0.26 0.00 0.00 -0.45 0.21 -0.11 0.00 10 1 0.00 0.00 -0.26 0.00 0.00 0.45 -0.31 0.16 0.00 11 1 0.00 0.00 0.52 0.00 0.00 0.00 0.21 -0.22 0.00 12 1 0.00 0.00 -0.26 0.00 0.00 -0.45 -0.21 0.11 0.00 4 5 6 A A A Frequencies -- 621.2808 693.5410 718.1947 Red. masses -- 6.0701 1.0848 3.8769 Frc consts -- 1.3804 0.3074 1.1782 IR Inten -- 0.0000 74.2612 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.17 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.17 -0.21 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 0.28 0.22 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.06 0.17 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.17 0.21 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 -0.28 -0.22 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 0.16 0.18 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 -0.11 -0.28 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 0.22 0.28 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 -0.16 -0.18 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 0.11 0.28 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 -0.22 -0.28 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 864.4917 864.7226 973.9488 Red. masses -- 1.2476 1.2476 1.3598 Frc consts -- 0.5493 0.5496 0.7600 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 0.06 2 6 0.00 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 -0.10 3 6 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 0.05 4 6 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 0.06 5 6 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 -0.10 6 6 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 0.05 7 1 0.00 0.00 0.05 0.00 0.00 0.57 0.00 0.00 -0.32 8 1 0.00 0.00 -0.47 0.00 0.00 0.33 0.00 0.00 0.57 9 1 0.00 0.00 -0.52 0.00 0.00 -0.24 0.00 0.00 -0.25 10 1 0.00 0.00 -0.05 0.00 0.00 -0.57 0.00 0.00 -0.32 11 1 0.00 0.00 0.47 0.00 0.00 -0.33 0.00 0.00 0.57 12 1 0.00 0.00 0.52 0.00 0.00 0.24 0.00 0.00 -0.25 10 11 12 A A A Frequencies -- 974.3697 1012.8852 1017.8792 Red. masses -- 1.3589 1.2230 6.5560 Frc consts -- 0.7601 0.7393 4.0020 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 0.00 -0.06 0.28 -0.08 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.06 -0.07 0.28 0.00 3 6 0.00 0.00 0.09 0.00 0.00 -0.06 -0.21 -0.20 0.00 4 6 0.00 0.00 -0.09 0.00 0.00 0.06 0.28 -0.08 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.07 0.28 0.00 6 6 0.00 0.00 0.09 0.00 0.00 0.06 -0.21 -0.20 0.00 7 1 0.00 0.00 0.47 0.00 0.00 0.40 0.27 -0.08 0.00 8 1 0.00 0.00 0.04 0.00 0.00 -0.40 -0.06 0.28 0.00 9 1 0.00 0.00 -0.51 0.00 0.00 0.40 -0.21 -0.20 0.00 10 1 0.00 0.00 0.47 0.00 0.00 -0.40 0.27 -0.08 0.00 11 1 0.00 0.00 0.04 0.00 0.00 0.40 -0.06 0.28 0.00 12 1 0.00 0.00 -0.51 0.00 0.00 -0.40 -0.21 -0.20 0.00 13 14 15 A A A Frequencies -- 1019.8909 1066.4296 1066.8819 Red. masses -- 6.0153 1.6836 1.6840 Frc consts -- 3.6865 1.1281 1.1293 IR Inten -- 0.0000 3.4100 3.4096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.08 0.00 0.07 -0.07 0.00 -0.09 -0.04 0.00 2 6 -0.06 0.27 0.00 -0.08 0.00 0.00 -0.02 0.12 0.00 3 6 0.20 0.19 0.00 0.06 0.10 0.00 0.08 -0.02 0.00 4 6 0.26 -0.08 0.00 0.07 -0.07 0.00 -0.09 -0.04 0.00 5 6 0.06 -0.27 0.00 -0.08 0.00 0.00 -0.02 0.12 0.00 6 6 -0.20 -0.19 0.00 0.06 0.10 0.00 0.09 -0.02 0.00 7 1 -0.29 0.09 0.00 0.00 -0.34 0.00 -0.20 -0.39 0.00 8 1 -0.07 0.29 0.00 -0.53 -0.11 0.00 0.04 0.14 0.00 9 1 0.22 0.21 0.00 -0.06 0.23 0.00 0.38 -0.33 0.00 10 1 0.29 -0.09 0.00 0.00 -0.34 0.00 -0.20 -0.39 0.00 11 1 0.07 -0.29 0.00 -0.53 -0.11 0.00 0.04 0.14 0.00 12 1 -0.22 -0.21 0.00 -0.06 0.23 0.00 0.38 -0.33 0.00 16 17 18 A A A Frequencies -- 1179.4039 1202.2291 1202.4830 Red. masses -- 1.0791 1.1338 1.1343 Frc consts -- 0.8844 0.9655 0.9664 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.02 0.06 0.00 2 6 0.03 0.01 0.00 0.06 0.01 0.00 -0.02 0.00 0.00 3 6 -0.02 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 0.00 4 6 -0.01 -0.03 0.00 0.00 0.01 0.00 -0.02 -0.06 0.00 5 6 0.03 0.01 0.00 -0.06 -0.01 0.00 0.02 0.00 0.00 6 6 -0.02 0.02 0.00 0.03 -0.04 0.00 0.03 -0.03 0.00 7 1 -0.12 -0.39 0.00 -0.02 -0.09 0.00 0.16 0.54 0.00 8 1 0.40 0.09 0.00 0.52 0.12 0.00 -0.20 -0.04 0.00 9 1 -0.28 0.30 0.00 -0.30 0.32 0.00 -0.25 0.27 0.00 10 1 -0.12 -0.39 0.00 0.02 0.09 0.00 -0.16 -0.54 0.00 11 1 0.40 0.09 0.00 -0.52 -0.12 0.00 0.20 0.04 0.00 12 1 -0.28 0.30 0.00 0.30 -0.32 0.00 0.25 -0.27 0.00 19 20 21 A A A Frequencies -- 1356.1355 1380.3474 1524.4013 Red. masses -- 6.7153 1.2476 2.0391 Frc consts -- 7.2765 1.4005 2.7918 IR Inten -- 0.0000 0.0000 6.6103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.28 0.00 -0.02 -0.06 0.00 -0.05 0.11 0.00 2 6 0.29 0.07 0.00 -0.06 -0.01 0.00 0.15 0.02 0.00 3 6 -0.20 0.21 0.00 -0.04 0.04 0.00 -0.02 -0.10 0.00 4 6 -0.09 -0.28 0.00 0.02 0.06 0.00 -0.05 0.11 0.00 5 6 0.29 0.07 0.00 0.06 0.01 0.00 0.15 0.02 0.00 6 6 -0.20 0.21 0.00 0.04 -0.04 0.00 -0.02 -0.10 0.00 7 1 0.08 0.27 0.00 0.12 0.39 0.00 -0.18 -0.28 0.00 8 1 -0.28 -0.06 0.00 0.39 0.09 0.00 -0.52 -0.13 0.00 9 1 0.19 -0.21 0.00 0.28 -0.29 0.00 -0.22 0.08 0.00 10 1 0.08 0.27 0.00 -0.12 -0.39 0.00 -0.18 -0.28 0.00 11 1 -0.28 -0.06 0.00 -0.39 -0.09 0.00 -0.52 -0.13 0.00 12 1 0.19 -0.21 0.00 -0.28 0.29 0.00 -0.22 0.08 0.00 22 23 24 A A A Frequencies -- 1524.8711 1653.0732 1653.3307 Red. masses -- 2.0384 5.3959 5.4081 Frc consts -- 2.7926 8.6876 8.7099 IR Inten -- 6.6021 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.10 0.00 0.12 0.31 0.00 0.13 -0.10 0.00 2 6 0.00 -0.10 0.00 -0.18 -0.16 0.00 -0.27 0.04 0.00 3 6 -0.12 0.07 0.00 0.02 0.18 0.00 0.25 -0.19 0.00 4 6 0.09 0.10 0.00 -0.12 -0.31 0.00 -0.13 0.10 0.00 5 6 0.01 -0.10 0.00 0.18 0.16 0.00 0.27 -0.04 0.00 6 6 -0.12 0.07 0.00 -0.02 -0.18 0.00 -0.25 0.19 0.00 7 1 -0.06 -0.43 0.00 -0.09 -0.40 0.00 0.18 0.02 0.00 8 1 0.09 -0.10 0.00 0.29 -0.07 0.00 0.29 0.18 0.00 9 1 0.30 -0.39 0.00 0.21 0.00 0.00 -0.22 0.32 0.00 10 1 -0.06 -0.43 0.00 0.09 0.40 0.00 -0.18 -0.02 0.00 11 1 0.08 -0.10 0.00 -0.29 0.07 0.00 -0.28 -0.18 0.00 12 1 0.30 -0.39 0.00 -0.21 0.00 0.00 0.22 -0.32 0.00 25 26 27 A A A Frequencies -- 3175.0490 3184.4203 3184.8037 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4347 6.4979 6.4995 IR Inten -- 0.0055 0.0000 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.04 0.01 0.00 -0.03 0.01 0.00 2 6 0.01 -0.03 0.00 0.01 -0.04 0.00 0.00 0.02 0.00 3 6 0.02 0.02 0.00 0.00 0.01 0.00 -0.04 -0.03 0.00 4 6 -0.03 0.01 0.00 0.04 -0.01 0.00 0.03 -0.01 0.00 5 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.00 -0.02 0.00 6 6 0.02 0.02 0.00 0.00 -0.01 0.00 0.04 0.03 0.00 7 1 0.39 -0.12 0.00 0.42 -0.13 0.00 0.36 -0.11 0.00 8 1 -0.09 0.40 0.00 -0.12 0.53 0.00 0.04 -0.20 0.00 9 1 -0.29 -0.27 0.00 -0.07 -0.07 0.00 0.41 0.38 0.00 10 1 0.39 -0.12 0.00 -0.42 0.13 0.00 -0.36 0.11 0.00 11 1 -0.09 0.40 0.00 0.12 -0.53 0.00 -0.04 0.20 0.00 12 1 -0.29 -0.27 0.00 0.07 0.07 0.00 -0.41 -0.38 0.00 28 29 30 A A A Frequencies -- 3200.0666 3200.4682 3210.8419 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.6085 6.6101 6.6799 IR Inten -- 46.5725 46.5737 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.03 -0.01 0.00 0.04 -0.01 0.00 2 6 -0.01 0.05 0.00 -0.01 0.02 0.00 0.01 -0.04 0.00 3 6 0.01 0.00 0.00 0.04 0.04 0.00 -0.03 -0.03 0.00 4 6 -0.04 0.01 0.00 0.03 -0.01 0.00 -0.04 0.01 0.00 5 6 -0.01 0.05 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 6 6 0.01 0.00 0.00 0.04 0.04 0.00 0.03 0.03 0.00 7 1 0.45 -0.14 0.00 -0.31 0.10 0.00 -0.39 0.12 0.00 8 1 0.12 -0.51 0.00 0.06 -0.23 0.00 -0.09 0.39 0.00 9 1 -0.04 -0.03 0.00 -0.42 -0.39 0.00 0.30 0.28 0.00 10 1 0.45 -0.14 0.00 -0.31 0.10 0.00 0.39 -0.12 0.00 11 1 0.12 -0.51 0.00 0.06 -0.24 0.00 0.09 -0.39 0.00 12 1 -0.04 -0.03 0.00 -0.42 -0.39 0.00 -0.30 -0.28 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 317.12935 317.13829 634.26765 X 0.99935 0.03602 0.00000 Y -0.03602 0.99935 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27312 0.27311 0.13656 Rotational constants (GHZ): 5.69087 5.69071 2.84539 Zero-point vibrational energy 264232.2 (Joules/Mol) 63.15300 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 595.71 596.52 893.60 893.88 997.85 (Kelvin) 1033.32 1243.81 1244.14 1401.29 1401.90 1457.31 1464.50 1467.39 1534.35 1535.00 1696.90 1729.74 1730.10 1951.17 1986.01 2193.27 2193.95 2378.40 2378.77 4568.18 4581.66 4582.22 4604.18 4604.75 4619.68 Zero-point correction= 0.100641 (Hartree/Particle) Thermal correction to Energy= 0.105030 Thermal correction to Enthalpy= 0.105975 Thermal correction to Gibbs Free Energy= 0.073179 Sum of electronic and zero-point Energies= -232.157579 Sum of electronic and thermal Energies= -232.153189 Sum of electronic and thermal Enthalpies= -232.152245 Sum of electronic and thermal Free Energies= -232.185041 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.908 17.147 69.025 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.659 Vibrational 64.130 11.185 4.387 Vibration 1 0.778 1.440 0.912 Vibration 2 0.778 1.439 0.911 Q Log10(Q) Ln(Q) Total Bot 0.218922D-33 -33.659711 -77.504349 Total V=0 0.428260D+13 12.631707 29.085580 Vib (Bot) 0.893458D-46 -46.048926 -106.031570 Vib (Bot) 1 0.426013D+00 -0.370577 -0.853286 Vib (Bot) 2 0.425252D+00 -0.371353 -0.855072 Vib (V=0) 0.174780D+01 0.242493 0.558360 Vib (V=0) 1 0.115688D+01 0.063287 0.145724 Vib (V=0) 2 0.115638D+01 0.063102 0.145298 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.904118D+05 4.956225 11.412130 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108756 -0.000034237 -0.000002514 2 6 -0.000076761 0.000071673 -0.000013964 3 6 0.000015945 0.000070166 0.000010742 4 6 -0.000056717 -0.000146543 -0.000000444 5 6 -0.000103719 -0.000030080 -0.000014944 6 6 0.000105327 0.000065367 0.000014771 7 1 -0.000193306 -0.000058689 0.000003527 8 1 -0.000035251 -0.000191182 0.000000226 9 1 0.000135350 -0.000143555 0.000002657 10 1 0.000191497 0.000078792 -0.000001220 11 1 0.000053257 0.000191782 0.000004350 12 1 -0.000144377 0.000126506 -0.000003188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193306 RMS 0.000094076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01478 0.01483 0.02877 0.03255 0.05066 Eigenvalues --- 0.05070 0.05398 0.06384 0.06390 0.07744 Eigenvalues --- 0.07754 0.10401 0.10406 0.17886 0.19017 Eigenvalues --- 0.19056 0.19070 0.19742 0.28158 0.39435 Eigenvalues --- 0.39441 0.68099 0.68108 0.82080 0.95127 Eigenvalues --- 1.03844 1.11370 1.11420 1.29137 1.29200 Angle between quadratic step and forces= 39.47 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000001 -0.000013 -0.000003 0.000000 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.52422 0.00011 0.00000 -0.00008 -0.00009 -2.52431 Y1 -0.76797 -0.00003 0.00000 -0.00007 -0.00006 -0.76802 Z1 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00002 X2 -0.59681 -0.00008 0.00000 -0.00013 -0.00014 -0.59695 Y2 -2.57001 0.00007 0.00000 -0.00024 -0.00024 -2.57025 Z2 0.00013 -0.00001 0.00000 -0.00014 -0.00015 -0.00002 X3 1.92716 0.00002 0.00000 0.00031 0.00030 1.92746 Y3 -1.80204 0.00007 0.00000 -0.00026 -0.00027 -1.80231 Z3 -0.00010 0.00001 0.00000 0.00009 0.00008 -0.00003 X4 2.52416 -0.00006 0.00000 0.00015 0.00015 2.52431 Y4 0.76818 -0.00015 0.00000 -0.00015 -0.00016 0.76802 Z4 0.00002 0.00000 0.00000 -0.00002 -0.00004 -0.00002 X5 0.59703 -0.00010 0.00000 -0.00009 -0.00008 0.59695 Y5 2.56995 -0.00003 0.00000 0.00030 0.00029 2.57025 Z5 0.00012 -0.00001 0.00000 -0.00012 -0.00014 -0.00002 X6 -1.92731 0.00011 0.00000 -0.00016 -0.00015 -1.92746 Y6 1.80189 0.00007 0.00000 0.00041 0.00042 1.80231 Z6 -0.00011 0.00001 0.00000 0.00010 0.00009 -0.00002 X7 -4.48765 -0.00019 0.00000 -0.00061 -0.00062 -4.48827 Y7 -1.36557 -0.00006 0.00000 -0.00026 -0.00024 -1.36581 Z7 -0.00012 0.00000 0.00000 0.00011 0.00010 -0.00002 X8 -1.06141 -0.00004 0.00000 -0.00011 -0.00013 -1.06155 Y8 -4.56911 -0.00019 0.00000 -0.00079 -0.00079 -4.56990 Z8 0.00015 0.00000 0.00000 -0.00016 -0.00017 -0.00003 X9 3.42648 0.00014 0.00000 0.00059 0.00057 3.42705 Y9 -3.20353 -0.00014 0.00000 -0.00074 -0.00076 -3.20430 Z9 -0.00028 0.00000 0.00000 0.00027 0.00025 -0.00003 X10 4.48773 0.00019 0.00000 0.00054 0.00054 4.48827 Y10 1.36529 0.00008 0.00000 0.00054 0.00052 1.36581 Z10 0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00002 X11 1.06116 0.00005 0.00000 0.00037 0.00039 1.06155 Y11 4.56915 0.00019 0.00000 0.00075 0.00074 4.56989 Z11 0.00003 0.00000 0.00000 -0.00003 -0.00005 -0.00002 X12 -3.42630 -0.00014 0.00000 -0.00077 -0.00076 -3.42705 Y12 3.20376 0.00013 0.00000 0.00052 0.00054 3.20429 Z12 -0.00011 0.00000 0.00000 0.00011 0.00009 -0.00002 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.000787 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-4.828252D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-135|Freq|RB3LYP|6-31G(d,p)|C6H6|PG1716|17-M ay-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||B enzene Frequency||0,1|C,-1.335761,-0.406391,0.000004|C,-0.31582,-1.359 989,0.000067|C,1.01981,-0.9536,-0.000055|C,1.335726,0.406504,0.000008| C,0.315934,1.35996,0.000061|C,-1.019889,0.953518,-0.000057|H,-2.374763 ,-0.72263,-0.000065|H,-0.561676,-2.417868,0.000078|H,1.813217,-1.69523 7,-0.000148|H,2.374802,0.722479,0.000009|H,0.561541,2.41789,0.000015|H ,-1.813119,1.695355,-0.000059||Version=EM64W-G09RevD.01|State=1-A|HF=- 232.2582195|RMSD=4.616e-009|RMSF=9.408e-005|ZeroPoint=0.1006407|Therma l=0.1050304|Dipole=0.0000045,-0.0000004,-0.0000407|DipoleDeriv=0.11328 89,0.0548343,0.0000194,0.0549528,-0.050663,-0.0000017,0.0000543,-0.000 0027,-0.1086495,-0.0570787,0.0435322,-0.0000087,0.0433957,0.119979,-0. 0000244,-0.0000021,0.0000183,-0.1086673,0.0380914,-0.0983554,-0.000033 3,-0.0983377,0.0250393,0.0000266,-0.0000166,0.0000043,-0.1086192,0.113 2751,0.0548631,0.0000029,0.0549461,-0.0506553,0.0000069,0.0000184,0.00 00183,-0.1086496,-0.0570694,0.0435285,0.000005,0.043429,0.119966,0.000 004,-0.0000089,-0.0000836,-0.1086661,0.0381073,-0.0983404,0.0000138,-0 .0983581,0.0250294,-0.0000091,-0.0000491,0.0000541,-0.1086199,-0.10507 02,-0.0493748,-0.0000061,-0.0494348,0.0421754,0.0000024,-0.0000263,0.0 000077,0.1086529,0.0481464,-0.0391469,0.0000049,-0.0390762,-0.1110473, 0.0000111,0.,-0.0000283,0.1086554,-0.0374011,0.0884695,0.0000148,0.088 4491,-0.0254598,-0.0000111,0.0000045,0.0000057,0.1086273,-0.1050892,-0 .0493674,0.000001,-0.0493762,0.0421973,-0.0000043,0.000004,-0.0000124, 0.1086533,0.0481625,-0.0390904,-0.0000037,-0.0390677,-0.1110618,-0.000 0067,0.0000025,0.0000454,0.1086553,-0.0373631,0.0884479,-0.00001,0.088 478,-0.0254992,0.0000064,0.0000193,-0.000027,0.1086273|Polar=71.766542 2,-0.0001078,71.7644821,-0.0000042,0.0000317,21.4237442|PG=C01 [X(C6H6 )]|NImag=0||0.73757589,0.02053022,0.67754477,0.00002866,-0.00001939,0. 13235726,-0.24191499,0.07215166,-0.00001358,0.67500257,0.13926414,-0.2 2765616,0.00001103,0.01614924,0.73990203,-0.00000963,0.00000795,-0.061 33376,-0.00001788,-0.00001862,0.13228974,-0.05121878,0.05200407,0.0000 0231,-0.32331365,-0.09273106,0.00002613,0.71079075,0.00218904,0.059277 86,-0.00000073,-0.02561544,-0.14686583,0.00000591,-0.03599729,0.704892 22,-0.00000090,0.00000076,0.00777722,0.00002858,0.00000620,-0.06130875 ,-0.00004530,0.00002472,0.13218332,-0.00700999,0.01901560,-0.00000075, 0.00819193,-0.03645991,-0.00000169,-0.13999135,-0.08038297,-0.00000026 ,0.73787229,0.01901099,-0.06386312,0.00000203,-0.08627726,-0.00005213, -0.00000026,-0.01326192,-0.32990749,-0.00001505,0.02011110,0.67727329, 0.00000060,-0.00000210,-0.00825032,0.00000064,0.00000293,0.00774466,-0 .00000109,-0.00001545,-0.06139126,-0.00000822,0.00002460,0.13235468,0. 00818760,-0.08627769,0.00000050,-0.06611575,0.01505495,0.00000112,0.05 516965,0.05915191,-0.00000149,-0.24216966,0.07240963,0.00000969,0.6747 9136,-0.03646050,-0.00004816,-0.00000365,0.01505964,-0.00475555,-0.000 00012,0.00930739,-0.04724124,-0.00000183,0.13951616,-0.22787596,-0.000 00850,0.01570078,0.74013862,0.00000232,-0.00000083,0.00774466,-0.00000 106,0.00000044,-0.00825803,-0.00000021,-0.00000155,0.00781200,0.000006 74,-0.00000487,-0.06129608,0.00001473,0.00000176,0.13228697,-0.1399984 1,-0.01337551,0.00000001,0.05516726,0.00931069,-0.00000090,-0.03337568 ,-0.03400801,0.00000065,-0.05122050,0.05200077,-0.00000175,-0.32287715 ,-0.09259513,-0.00002332,0.71028673,-0.08048840,-0.33036056,0.00001286 ,0.05915494,-0.04723819,0.00000089,-0.03401247,-0.03759095,0.00000075, 0.00218581,0.05927952,0.00000211,-0.02547315,-0.14684017,-0.00000495,- 0.03602349,0.70537855,0.00000076,0.00001157,-0.06135413,-0.00000011,0. 00000147,0.00781182,-0.00000077,-0.00000068,-0.00818726,0.00000114,0.0 0000097,0.00777729,-0.00002448,-0.00000645,-0.06134519,0.00002548,-0.0 0000647,0.13218493,-0.31468753,-0.07756185,-0.00001760,-0.01744664,-0. 00983903,-0.00000054,-0.00117771,0.00434459,-0.00000072,0.00060838,0.0 0059958,0.00000003,0.00175875,-0.00126682,-0.00000055,-0.00317109,0.00 057887,-0.00000033,0.33365071,-0.07755909,-0.08364531,-0.00000242,0.02 188453,0.01063202,0.00000052,0.00309963,-0.00281875,0.00000037,0.00059 733,-0.00117512,0.,-0.00002798,-0.00574946,0.00000077,-0.03114826,-0.0 0365601,-0.00000174,0.08374625,0.08415167,-0.00002034,-0.00000234,-0.0 3595180,0.00000075,-0.00000204,0.00257842,-0.00000092,-0.00000032,0.00 712572,-0.00000034,0.00000141,-0.00040049,0.00000085,0.00000039,0.0071 2767,0.00000134,-0.00000036,0.00258473,0.00001873,0.00000340,0.0255109 0,0.00969823,0.02371197,-0.00000018,-0.07414705,-0.06130330,0.00000227 ,-0.00160876,-0.03105929,-0.00000041,-0.00562997,-0.00052661,0.0000009 1,-0.00124868,0.00047205,-0.00000001,-0.00331296,0.00295356,0.00000004 ,0.00096188,-0.00046349,-0.00000006,0.07393084,-0.00801517,-0.01650986 ,-0.00000009,-0.06131692,-0.32403237,0.00000368,0.00069273,-0.00520927 ,-0.00000026,-0.00176373,0.00163910,0.00000036,0.00047332,0.00067948,- 0.00000006,0.00419156,-0.00069694,0.00000037,0.00020807,0.00094168,-0. 00000009,0.06622032,0.34374253,-0.00000035,0.00000181,0.00258119,0.000 00225,0.00000038,-0.03594260,-0.00000051,0.00000202,0.00259738,0.00000 148,0.00000019,0.00713082,0.00000067,-0.00000078,-0.00040006,-0.000001 55,-0.00000031,0.00712493,0.00000041,-0.00000008,-0.00395086,-0.000001 99,-0.00000390,0.02547581,-0.00443742,-0.00354566,0.00000118,-0.016746 41,0.02330135,0.00000126,-0.20857532,0.13890919,0.00001951,0.00882638, -0.00672393,-0.00000069,0.00081322,-0.00195190,0.00000071,-0.00021263, -0.00106313,-0.00000006,-0.00101826,0.00120521,-0.00000016,0.00104992, -0.00027193,-0.00000049,0.21905422,-0.00230635,0.00044338,-0.00000026, -0.00844308,0.00994661,0.00000063,0.13892791,-0.18981911,-0.00001641,0 .02500380,-0.01564720,-0.00000177,-0.00319093,-0.00481102,-0.00000055, -0.00107049,-0.00036513,0.00000006,-0.00051058,0.00039708,-0.00000019, 0.00041399,0.00084225,0.00000026,-0.15000047,0.19881553,0.00000106,0.0 0000069,0.00712798,0.00000059,-0.00000230,0.00256796,0.00001920,-0.000 01546,-0.03592451,0.00000102,-0.00000120,0.00257603,-0.00000129,-0.000 00042,0.00712298,0.00000003,0.00000095,-0.00039850,0.00000015,-0.00000 033,0.00032866,-0.00000025,-0.00000009,-0.00396580,-0.00002072,0.00001 795,0.02551387,0.00060816,0.00059941,0.,0.00175763,-0.00126785,0.,-0.0 0317486,0.00057927,0.00000009,-0.31473697,-0.07751005,0.00000102,-0.01 744352,-0.00983719,-0.00000014,-0.00117513,0.00434375,0.00000033,-0.00 005663,-0.00008941,-0.00000002,-0.00025820,0.00007127,0.,0.00083651,-0 .00028076,-0.00000003,0.33369917,0.00059812,-0.00117494,0.,-0.00002923 ,-0.00575160,-0.00000080,-0.03114970,-0.00365723,0.00000085,-0.0775033 7,-0.08360638,-0.00000249,0.02188538,0.01063364,0.00000013,0.00309864, -0.00281798,-0.00000064,-0.00008925,0.00020983,0.00000007,-0.00164515, -0.00036373,0.00000030,0.00039978,0.00107576,0.00000029,0.08369386,0.0 8411384,0.00000052,-0.00000151,-0.00040048,-0.00000124,-0.00000043,0.0 0712151,-0.00000013,0.00000208,0.00258337,0.00000094,-0.00000396,-0.03 595032,0.00000041,0.00000148,0.00258006,0.00000088,0.00000038,0.007131 96,0.00000011,-0.00000006,-0.00130882,-0.00000015,0.00000001,0.0003289 2,-0.00000045,0.00000026,-0.00396860,-0.00000096,0.00000184,0.02550922 ,-0.00563198,-0.00052792,-0.00000097,-0.00124853,0.00047286,0.00000001 ,-0.00331205,0.00295255,0.00000020,0.00969972,0.02371316,-0.00000034,- 0.07411796,-0.06124770,0.00000082,-0.00160962,-0.03105978,0.00000107,- 0.00025811,-0.00164513,0.00000008,0.00022058,-0.00007067,0.00000004,0. 00034411,0.00129687,0.00000019,0.00096204,-0.00046436,-0.00000005,0.07 390228,-0.00176475,0.00163784,0.00000009,0.00047323,0.00067930,0.00000 003,0.00419068,-0.00069470,-0.00000003,-0.00801352,-0.01650751,0.00000 056,-0.06126412,-0.32407381,0.00000997,0.00069346,-0.00521239,0.000000 48,0.00007128,-0.00036378,0.00000005,-0.00007083,-0.00006752,-0.000000 03,-0.00041877,-0.00096532,-0.00000006,0.00020819,0.00094176,-0.000000 17,0.06616682,0.34378370,-0.00000137,0.00000006,0.00712463,-0.00000062 ,0.00000058,-0.00040007,0.00000141,0.00000038,0.00713126,0.00000096,-0 .00000291,0.00258326,0.00000174,0.00001571,-0.03594117,-0.00000088,-0. 00000313,0.00259567,-0.00000007,-0.00000019,0.00032895,-0.00000005,-0. 00000005,-0.00130852,0.00000007,-0.00000007,0.00032878,-0.00000010,0.0 0000023,-0.00395550,-0.00000130,-0.00001069,0.02547398,0.00882922,-0.0 0672429,0.00000042,0.00081363,-0.00195207,-0.00000016,-0.00021224,-0.0 0106356,0.00000006,-0.00444025,-0.00354547,-0.00000081,-0.01674787,0.0 2330321,-0.00000003,-0.20850081,0.13890349,-0.00000306,0.00083625,0.00 040042,0.00000009,0.00034416,-0.00041883,0.00000006,0.00006567,0.00016 010,0.00000006,-0.00101820,0.00120529,0.00000011,0.00104953,-0.0002716 7,0.00000020,0.21898091,0.02500175,-0.01564573,0.00000052,-0.00319130, -0.00480813,0.00000019,-0.00106997,-0.00036549,-0.00000006,-0.00230629 ,0.00044302,-0.00000026,-0.00844209,0.00994366,-0.00000027,0.13892577, -0.18987973,0.00000107,-0.00028111,0.00107616,0.,0.00129678,-0.0009653 4,0.00000015,0.00016026,0.00008717,-0.00000001,-0.00051049,0.00039704, 0.00000006,0.00041331,0.00084244,0.00000008,-0.14999664,0.19887496,-0. 00000132,0.00000332,0.00257756,0.00000168,0.00000036,0.00712911,-0.000 00014,-0.00000093,-0.00039850,-0.00000103,-0.00000094,0.00712173,-0.00 000244,0.00000241,0.00256619,0.,-0.00000271,-0.03592625,0.00000039,-0. 00000024,-0.00397306,-0.00000011,0.00000011,0.00032880,-0.00000015,0.0 0000008,-0.00130883,-0.00000019,0.00000023,0.00032868,0.00000025,-0.00 000020,-0.00396128,0.00000306,-0.00000149,0.02551587||-0.00010876,0.00 003424,0.00000251,0.00007676,-0.00007167,0.00001396,-0.00001594,-0.000 07017,-0.00001074,0.00005672,0.00014654,0.00000044,0.00010372,0.000030 08,0.00001494,-0.00010533,-0.00006537,-0.00001477,0.00019331,0.0000586 9,-0.00000353,0.00003525,0.00019118,-0.00000023,-0.00013535,0.00014355 ,-0.00000266,-0.00019150,-0.00007879,0.00000122,-0.00005326,-0.0001917 8,-0.00000435,0.00014438,-0.00012651,0.00000319|||@ WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 16:56:43 2018.