Entering Gaussian System, Link 0=g16 Initial command: /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe "/tmpu/joaqbf_g/joaqbf/Gau-18260.inp" -scrdir="/tmpu/joaqbf_g/joaqbf/" Entering Link 1 = /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe PID= 18262. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 9-Oct-2024 ****************************************** %chk=caprolactona.chk %nprocshared=16 Will use up to 16 processors via shared memory. -------------------------------------------------------- #p opt freq wb97xd/cc-pvdz geom=connectivity pop=NBORead -------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,11=2,25=1,30=1,71=1,74=-58/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,11=2,25=1,30=1,71=1,74=-58/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=2/1,7; 99/9=1/99; Leave Link 1 at Wed Oct 9 13:14:33 2024, MaxMem= 0 cpu: 0.5 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l101.exe) -------------- E-COPROLACTONA -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0. 0. 1.52411 C 2.42452 0. 0.13871 C 0.61435 -1.27359 2.17761 C 2.73727 -1.39291 0.69609 C 1.50078 -2.11761 1.24925 H -1.04966 0.12019 1.82024 H 1.18398 -0.98058 3.07627 H 2.37319 0.74789 0.94688 H 3.50197 -1.27455 1.4848 H 0.53273 0.90213 1.86723 H 3.20691 0.32939 -0.55933 H -0.20885 -1.91376 2.53265 H 3.19058 -2.01582 -0.09262 H 1.82617 -3.02394 1.78637 H 0.88817 -2.47466 0.40315 O 1.21238 0.02535 -0.6329 O -0.9999 -0.0079 -0.67291 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 18 NQM= 18 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 IAtWgt= 1 1 1 1 1 1 16 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 NucSpn= 1 1 1 1 1 1 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 Leave Link 101 at Wed Oct 9 13:14:33 2024, MaxMem= 104857600 cpu: 1.8 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5241 estimate D2E/DX2 ! ! R2 R(1,17) 1.3679 estimate D2E/DX2 ! ! R3 R(1,18) 1.2053 estimate D2E/DX2 ! ! R4 R(2,4) 1.5577 estimate D2E/DX2 ! ! R5 R(2,7) 1.0972 estimate D2E/DX2 ! ! R6 R(2,11) 1.1024 estimate D2E/DX2 ! ! R7 R(3,5) 1.5325 estimate D2E/DX2 ! ! R8 R(3,9) 1.1023 estimate D2E/DX2 ! ! R9 R(3,12) 1.099 estimate D2E/DX2 ! ! R10 R(3,17) 1.4371 estimate D2E/DX2 ! ! R11 R(4,6) 1.5362 estimate D2E/DX2 ! ! R12 R(4,8) 1.1036 estimate D2E/DX2 ! ! R13 R(4,13) 1.1016 estimate D2E/DX2 ! ! R14 R(5,6) 1.5363 estimate D2E/DX2 ! ! R15 R(5,10) 1.1049 estimate D2E/DX2 ! ! R16 R(5,14) 1.1025 estimate D2E/DX2 ! ! R17 R(6,15) 1.1026 estimate D2E/DX2 ! ! R18 R(6,16) 1.1039 estimate D2E/DX2 ! ! A1 A(2,1,17) 117.5607 estimate D2E/DX2 ! ! A2 A(2,1,18) 123.9389 estimate D2E/DX2 ! ! A3 A(17,1,18) 118.4963 estimate D2E/DX2 ! ! A4 A(1,2,4) 114.8041 estimate D2E/DX2 ! ! A5 A(1,2,7) 105.6576 estimate D2E/DX2 ! ! A6 A(1,2,11) 108.1339 estimate D2E/DX2 ! ! A7 A(4,2,7) 110.7093 estimate D2E/DX2 ! ! A8 A(4,2,11) 110.3583 estimate D2E/DX2 ! ! A9 A(7,2,11) 106.7767 estimate D2E/DX2 ! ! A10 A(5,3,9) 111.0697 estimate D2E/DX2 ! ! A11 A(5,3,12) 110.985 estimate D2E/DX2 ! ! A12 A(5,3,17) 112.5462 estimate D2E/DX2 ! ! A13 A(9,3,12) 107.1856 estimate D2E/DX2 ! ! A14 A(9,3,17) 110.0225 estimate D2E/DX2 ! ! A15 A(12,3,17) 104.723 estimate D2E/DX2 ! ! A16 A(2,4,6) 115.0401 estimate D2E/DX2 ! ! A17 A(2,4,8) 109.1541 estimate D2E/DX2 ! ! A18 A(2,4,13) 108.398 estimate D2E/DX2 ! ! A19 A(6,4,8) 109.8852 estimate D2E/DX2 ! ! A20 A(6,4,13) 107.8591 estimate D2E/DX2 ! ! A21 A(8,4,13) 106.114 estimate D2E/DX2 ! ! A22 A(3,5,6) 113.2949 estimate D2E/DX2 ! ! A23 A(3,5,10) 107.6672 estimate D2E/DX2 ! ! A24 A(3,5,14) 109.7082 estimate D2E/DX2 ! ! A25 A(6,5,10) 110.5215 estimate D2E/DX2 ! ! A26 A(6,5,14) 108.7833 estimate D2E/DX2 ! ! A27 A(10,5,14) 106.6542 estimate D2E/DX2 ! ! A28 A(4,6,5) 115.014 estimate D2E/DX2 ! ! A29 A(4,6,15) 109.1172 estimate D2E/DX2 ! ! A30 A(4,6,16) 108.7029 estimate D2E/DX2 ! ! A31 A(5,6,15) 109.0038 estimate D2E/DX2 ! ! A32 A(5,6,16) 108.8599 estimate D2E/DX2 ! ! A33 A(15,6,16) 105.7396 estimate D2E/DX2 ! ! A34 A(1,17,3) 119.9226 estimate D2E/DX2 ! ! D1 D(17,1,2,4) -65.4461 estimate D2E/DX2 ! ! D2 D(17,1,2,7) 172.2701 estimate D2E/DX2 ! ! D3 D(17,1,2,11) 58.2393 estimate D2E/DX2 ! ! D4 D(18,1,2,4) 115.299 estimate D2E/DX2 ! ! D5 D(18,1,2,7) -6.9848 estimate D2E/DX2 ! ! D6 D(18,1,2,11) -121.0157 estimate D2E/DX2 ! ! D7 D(2,1,17,3) 2.3321 estimate D2E/DX2 ! ! D8 D(18,1,17,3) -178.3712 estimate D2E/DX2 ! ! D9 D(1,2,4,6) 18.0686 estimate D2E/DX2 ! ! D10 D(1,2,4,8) 142.1027 estimate D2E/DX2 ! ! D11 D(1,2,4,13) -102.7358 estimate D2E/DX2 ! ! D12 D(7,2,4,6) 137.5783 estimate D2E/DX2 ! ! D13 D(7,2,4,8) -98.3876 estimate D2E/DX2 ! ! D14 D(7,2,4,13) 16.7739 estimate D2E/DX2 ! ! D15 D(11,2,4,6) -104.4248 estimate D2E/DX2 ! ! D16 D(11,2,4,8) 19.6093 estimate D2E/DX2 ! ! D17 D(11,2,4,13) 134.7708 estimate D2E/DX2 ! ! D18 D(9,3,5,6) 81.7094 estimate D2E/DX2 ! ! D19 D(9,3,5,10) -40.818 estimate D2E/DX2 ! ! D20 D(9,3,5,14) -156.5136 estimate D2E/DX2 ! ! D21 D(12,3,5,6) -159.1534 estimate D2E/DX2 ! ! D22 D(12,3,5,10) 78.3192 estimate D2E/DX2 ! ! D23 D(12,3,5,14) -37.3765 estimate D2E/DX2 ! ! D24 D(17,3,5,6) -42.155 estimate D2E/DX2 ! ! D25 D(17,3,5,10) -164.6823 estimate D2E/DX2 ! ! D26 D(17,3,5,14) 79.622 estimate D2E/DX2 ! ! D27 D(5,3,17,1) 75.862 estimate D2E/DX2 ! ! D28 D(9,3,17,1) -48.5809 estimate D2E/DX2 ! ! D29 D(12,3,17,1) -163.473 estimate D2E/DX2 ! ! D30 D(2,4,6,5) 60.9815 estimate D2E/DX2 ! ! D31 D(2,4,6,15) -176.1957 estimate D2E/DX2 ! ! D32 D(2,4,6,16) -61.3328 estimate D2E/DX2 ! ! D33 D(8,4,6,5) -62.6659 estimate D2E/DX2 ! ! D34 D(8,4,6,15) 60.1568 estimate D2E/DX2 ! ! D35 D(8,4,6,16) 175.0197 estimate D2E/DX2 ! ! D36 D(13,4,6,5) -177.9199 estimate D2E/DX2 ! ! D37 D(13,4,6,15) -55.0971 estimate D2E/DX2 ! ! D38 D(13,4,6,16) 59.7658 estimate D2E/DX2 ! ! D39 D(3,5,6,4) -47.2921 estimate D2E/DX2 ! ! D40 D(3,5,6,15) -170.1756 estimate D2E/DX2 ! ! D41 D(3,5,6,16) 74.9377 estimate D2E/DX2 ! ! D42 D(10,5,6,4) 73.6369 estimate D2E/DX2 ! ! D43 D(10,5,6,15) -49.2465 estimate D2E/DX2 ! ! D44 D(10,5,6,16) -164.1333 estimate D2E/DX2 ! ! D45 D(14,5,6,4) -169.5852 estimate D2E/DX2 ! ! D46 D(14,5,6,15) 67.5314 estimate D2E/DX2 ! ! D47 D(14,5,6,16) -47.3554 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 108 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 9 13:14:33 2024, MaxMem= 104857600 cpu: 0.2 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.524113 3 6 0 2.424523 0.000000 0.138707 4 6 0 0.614354 -1.273586 2.177605 5 6 0 2.737265 -1.392910 0.696095 6 6 0 1.500782 -2.117612 1.249250 7 1 0 -1.049662 0.120188 1.820243 8 1 0 1.183976 -0.980579 3.076271 9 1 0 2.373187 0.747888 0.946882 10 1 0 3.501969 -1.274550 1.484795 11 1 0 0.532728 0.902127 1.867233 12 1 0 3.206913 0.329386 -0.559331 13 1 0 -0.208847 -1.913758 2.532648 14 1 0 3.190585 -2.015822 -0.092620 15 1 0 1.826168 -3.023937 1.786373 16 1 0 0.888167 -2.474662 0.403147 17 8 0 1.212377 0.025350 -0.632896 18 8 0 -0.999899 -0.007902 -0.672912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524113 0.000000 3 C 2.428488 2.792429 0.000000 4 C 2.596424 1.557725 3.009292 0.000000 5 C 3.149185 3.180948 1.532542 2.591499 0.000000 6 C 2.880495 2.610014 2.563374 1.536222 1.536250 7 H 2.104643 1.097237 3.861602 2.199833 4.230129 8 H 3.439009 2.184613 3.336132 1.103596 2.871927 9 H 2.662318 2.554319 1.102324 2.948649 2.185970 10 H 4.011594 3.726904 2.144136 2.969564 1.104912 11 H 2.141072 1.102435 2.716712 2.199255 3.390980 12 H 3.271947 3.838428 1.099039 4.096548 2.182422 13 H 3.181256 2.173300 4.040799 1.101605 3.510525 14 H 3.775175 4.105751 2.168848 3.513090 1.102538 15 H 3.958562 3.542296 3.495286 2.164551 2.163112 16 H 2.659947 2.858208 2.924768 2.160153 2.162214 17 O 1.367866 2.474507 1.437119 3.153376 2.470417 18 O 1.205268 2.413872 3.519298 3.511868 4.214122 6 7 8 9 10 6 C 0.000000 7 H 3.440719 0.000000 8 H 2.175135 2.788985 0.000000 9 H 3.010583 3.587849 2.989335 0.000000 10 H 2.184259 4.772334 2.827067 2.377763 0.000000 11 H 3.230767 1.765671 2.330339 2.063522 3.701429 12 H 3.488503 4.881042 4.361868 1.771700 2.614981 13 H 2.147439 2.313316 1.762471 4.033102 3.908547 14 H 2.160188 5.118718 3.891025 3.063788 1.770504 15 H 1.102634 4.261111 2.500311 3.902645 2.441232 16 H 1.103935 3.535052 3.076586 3.589674 3.072815 17 O 2.866694 3.338219 3.843256 2.089315 3.378844 18 O 3.794600 2.496939 4.446548 3.817415 5.150429 11 12 13 14 15 11 H 0.000000 12 H 3.656161 0.000000 13 H 2.986958 5.124397 0.000000 14 H 4.406773 2.391252 4.296345 0.000000 15 H 4.134429 4.318977 2.435304 2.531511 0.000000 16 H 3.697646 3.763726 2.460249 2.399468 1.759222 17 O 2.735197 2.018916 3.975007 2.893369 3.940526 18 O 3.103133 4.221840 3.812304 4.682802 4.809491 16 17 18 16 H 0.000000 17 O 2.725537 0.000000 18 O 3.287491 2.212888 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 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 1.298205 -0.141481 -0.040083 2 6 0 0.739630 1.027061 0.763299 3 6 0 -0.710734 -1.352730 0.588084 4 6 0 -0.584410 1.629551 0.206137 5 6 0 -1.811088 -0.619229 -0.186437 6 6 0 -1.350000 0.724548 -0.771011 7 1 0 1.534358 1.783458 0.777451 8 1 0 -1.238441 1.908850 1.050032 9 1 0 -0.619952 -0.960836 1.614386 10 1 0 -2.663054 -0.470561 0.501226 11 1 0 0.600401 0.692269 1.804401 12 1 0 -0.934615 -2.425692 0.668814 13 1 0 -0.345441 2.567944 -0.319074 14 1 0 -2.175916 -1.257377 -1.008178 15 1 0 -2.228346 1.269322 -1.155109 16 1 0 -0.710098 0.530803 -1.649453 17 8 0 0.562722 -1.294250 -0.075393 18 8 0 2.348714 -0.111313 -0.630160 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0073541 1.9959361 1.4729907 Leave Link 202 at Wed Oct 9 13:14:34 2024, MaxMem= 104857600 cpu: 0.2 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 16 primitive shells out of 226 were deleted. There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 334 primitive gaussians, 170 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 398.2207823053 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 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. R6Disp: Grimme-D2 Dispersion energy= -0.0113567286 Hartrees. Nuclear repulsion after empirical dispersion term = 398.2094255767 Hartrees. Leave Link 301 at Wed Oct 9 13:14:34 2024, MaxMem= 104857600 cpu: 0.8 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 162 RedAO= T EigKep= 2.47D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 18 MxSgA2= 18. Leave Link 302 at Wed Oct 9 13:14:34 2024, MaxMem= 104857600 cpu: 2.9 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 9 13:14:35 2024, MaxMem= 104857600 cpu: 0.9 elap: 0.5 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -368.545065122437 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Wed Oct 9 13:14:38 2024, MaxMem= 104857600 cpu: 23.0 elap: 2.3 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104794682 LenY= 104765341 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -384.932486393387 DIIS: error= 2.14D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -384.932486393387 IErMin= 1 ErrMin= 2.14D-02 ErrMax= 2.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-01 BMatP= 1.68D-01 IDIUse=3 WtCom= 7.86D-01 WtEn= 2.14D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.443 Goal= None Shift= 0.000 GapD= 0.443 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.93D-03 MaxDP=1.02D-01 OVMax= 9.16D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.92D-03 CP: 9.91D-01 E= -384.945981004530 Delta-E= -0.013494611143 Rises=F Damp=F DIIS: error= 1.85D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -384.945981004530 IErMin= 2 ErrMin= 1.85D-02 ErrMax= 1.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-02 BMatP= 1.68D-01 IDIUse=3 WtCom= 8.15D-01 WtEn= 1.85D-01 Coeff-Com: 0.416D+00 0.584D+00 Coeff-En: 0.449D+00 0.551D+00 Coeff: 0.422D+00 0.578D+00 Gap= 0.448 Goal= None Shift= 0.000 RMSDP=1.65D-03 MaxDP=7.68D-02 DE=-1.35D-02 OVMax= 9.01D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 8.98D-04 CP: 9.94D-01 5.28D-01 E= -385.009456092867 Delta-E= -0.063475088337 Rises=F Damp=F DIIS: error= 7.22D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -385.009456092867 IErMin= 3 ErrMin= 7.22D-03 ErrMax= 7.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-02 BMatP= 9.75D-02 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.22D-02 Coeff-Com: 0.442D-01 0.268D+00 0.688D+00 Coeff-En: 0.000D+00 0.573D-01 0.943D+00 Coeff: 0.410D-01 0.253D+00 0.706D+00 Gap= 0.431 Goal= None Shift= 0.000 RMSDP=5.92D-04 MaxDP=2.19D-02 DE=-6.35D-02 OVMax= 4.39D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.59D-04 CP: 9.93D-01 6.52D-01 6.65D-01 E= -385.017758872565 Delta-E= -0.008302779698 Rises=F Damp=F DIIS: error= 2.24D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -385.017758872565 IErMin= 4 ErrMin= 2.24D-03 ErrMax= 2.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 1.29D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.24D-02 Coeff-Com: -0.477D-02 0.857D-01 0.364D+00 0.556D+00 Coeff-En: 0.000D+00 0.000D+00 0.387D-01 0.961D+00 Coeff: -0.466D-02 0.838D-01 0.356D+00 0.565D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=1.97D-04 MaxDP=8.49D-03 DE=-8.30D-03 OVMax= 9.25D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 9.29D-05 CP: 9.93D-01 6.59D-01 7.94D-01 6.44D-01 E= -385.018919712595 Delta-E= -0.001160840030 Rises=F Damp=F DIIS: error= 4.18D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -385.018919712595 IErMin= 5 ErrMin= 4.18D-04 ErrMax= 4.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-05 BMatP= 1.61D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03 Coeff-Com: -0.392D-02 0.217D-01 0.124D+00 0.251D+00 0.607D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.391D-02 0.216D-01 0.124D+00 0.250D+00 0.609D+00 Gap= 0.430 Goal= None Shift= 0.000 RMSDP=3.89D-05 MaxDP=1.41D-03 DE=-1.16D-03 OVMax= 2.03D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 3.11D-05 CP: 9.93D-01 6.62D-01 8.04D-01 6.87D-01 8.59D-01 E= -385.018965250842 Delta-E= -0.000045538247 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -385.018965250842 IErMin= 6 ErrMin= 1.30D-04 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-06 BMatP= 5.89D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: -0.219D-03-0.960D-02-0.241D-01-0.276D-01 0.181D+00 0.881D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.219D-03-0.958D-02-0.240D-01-0.275D-01 0.180D+00 0.881D+00 Gap= 0.431 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=3.98D-04 DE=-4.55D-05 OVMax= 8.90D-04 Cycle 7 Pass 0 IDiag 1: RMSU= 9.34D-06 CP: 9.93D-01 6.63D-01 8.15D-01 7.04D-01 9.92D-01 CP: 1.08D+00 E= -385.018971292983 Delta-E= -0.000006042141 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -385.018971292983 IErMin= 7 ErrMin= 2.43D-05 ErrMax= 2.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-07 BMatP= 4.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-03-0.451D-02-0.152D-01-0.277D-01 0.122D-01 0.252D+00 Coeff-Com: 0.783D+00 Coeff: 0.274D-03-0.451D-02-0.152D-01-0.277D-01 0.122D-01 0.252D+00 Coeff: 0.783D+00 Gap= 0.431 Goal= None Shift= 0.000 RMSDP=5.42D-06 MaxDP=1.03D-04 DE=-6.04D-06 OVMax= 2.91D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -385.018962139372 Delta-E= 0.000009153610 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -385.018962139372 IErMin= 1 ErrMin= 1.77D-05 ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 1.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.431 Goal= None Shift= 0.000 RMSDP=5.42D-06 MaxDP=1.03D-04 DE= 9.15D-06 OVMax= 1.11D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.53D-06 CP: 1.00D+00 E= -385.018962308424 Delta-E= -0.000000169052 Rises=F Damp=F DIIS: error= 8.44D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -385.018962308424 IErMin= 2 ErrMin= 8.44D-06 ErrMax= 8.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 1.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D+00 0.798D+00 Coeff: 0.202D+00 0.798D+00 Gap= 0.431 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=4.60D-05 DE=-1.69D-07 OVMax= 9.27D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.35D-06 CP: 1.00D+00 1.09D+00 E= -385.018962329733 Delta-E= -0.000000021309 Rises=F Damp=F DIIS: error= 6.04D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -385.018962329733 IErMin= 3 ErrMin= 6.04D-06 ErrMax= 6.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-08 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-01 0.412D+00 0.646D+00 Coeff: -0.588D-01 0.412D+00 0.646D+00 Gap= 0.431 Goal= None Shift= 0.000 RMSDP=6.55D-07 MaxDP=2.45D-05 DE=-2.13D-08 OVMax= 3.38D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.01D-07 CP: 1.00D+00 1.15D+00 7.90D-01 E= -385.018962341639 Delta-E= -0.000000011906 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -385.018962341639 IErMin= 4 ErrMin= 2.27D-06 ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 1.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-01 0.144D+00 0.294D+00 0.604D+00 Coeff: -0.421D-01 0.144D+00 0.294D+00 0.604D+00 Gap= 0.431 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=6.83D-06 DE=-1.19D-08 OVMax= 1.99D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.99D-07 CP: 1.00D+00 1.16D+00 8.24D-01 9.40D-01 E= -385.018962342900 Delta-E= -0.000000001261 Rises=F Damp=F DIIS: error= 7.56D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -385.018962342900 IErMin= 5 ErrMin= 7.56D-07 ErrMax= 7.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.528D-02-0.545D-01-0.110D+00 0.156D+00 0.100D+01 Coeff: 0.528D-02-0.545D-01-0.110D+00 0.156D+00 0.100D+01 Gap= 0.431 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=3.46D-06 DE=-1.26D-09 OVMax= 7.61D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.97D-08 CP: 1.00D+00 1.16D+00 8.43D-01 1.18D+00 1.18D+00 E= -385.018962343133 Delta-E= -0.000000000233 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -385.018962343133 IErMin= 6 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-12 BMatP= 1.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.529D-02-0.305D-01-0.655D-01 0.162D-01 0.320D+00 0.754D+00 Coeff: 0.529D-02-0.305D-01-0.655D-01 0.162D-01 0.320D+00 0.754D+00 Gap= 0.431 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=8.06D-07 DE=-2.33D-10 OVMax= 2.18D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.70D-08 CP: 1.00D+00 1.16D+00 8.45D-01 1.22D+00 1.25D+00 CP: 9.52D-01 E= -385.018962343139 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 6.27D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -385.018962343139 IErMin= 7 ErrMin= 6.27D-08 ErrMax= 6.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-12 BMatP= 9.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-02-0.575D-02-0.143D-01-0.619D-02 0.165D-01 0.295D+00 Coeff-Com: 0.713D+00 Coeff: 0.144D-02-0.575D-02-0.143D-01-0.619D-02 0.165D-01 0.295D+00 Coeff: 0.713D+00 Gap= 0.431 Goal= None Shift= 0.000 RMSDP=9.03D-09 MaxDP=2.67D-07 DE=-6.25D-12 OVMax= 4.86D-07 SCF Done: E(RwB97XD) = -385.018962343 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0070 KE= 3.823316200856D+02 PE=-1.694403015360D+03 EE= 5.288430073542D+02 Leave Link 502 at Wed Oct 9 13:14:53 2024, MaxMem= 104857600 cpu: 249.7 elap: 15.6 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.29875 -19.23884 -10.42137 -10.36223 -10.31675 Alpha occ. eigenvalues -- -10.31616 -10.31167 -10.30974 -1.19398 -1.11273 Alpha occ. eigenvalues -- -0.92181 -0.87558 -0.80829 -0.75916 -0.68048 Alpha occ. eigenvalues -- -0.64654 -0.59838 -0.58590 -0.56175 -0.52780 Alpha occ. eigenvalues -- -0.52077 -0.50614 -0.49769 -0.48970 -0.46441 Alpha occ. eigenvalues -- -0.43350 -0.42083 -0.41248 -0.40957 -0.36995 Alpha occ. eigenvalues -- -0.34273 Alpha virt. eigenvalues -- 0.08787 0.12003 0.14168 0.16707 0.17475 Alpha virt. eigenvalues -- 0.18332 0.20078 0.20391 0.21193 0.21772 Alpha virt. eigenvalues -- 0.23698 0.25273 0.26982 0.30698 0.31183 Alpha virt. eigenvalues -- 0.31615 0.35887 0.40540 0.44110 0.46749 Alpha virt. eigenvalues -- 0.50345 0.51800 0.52987 0.54887 0.55549 Alpha virt. eigenvalues -- 0.57519 0.60318 0.62232 0.65697 0.65925 Alpha virt. eigenvalues -- 0.67651 0.68245 0.70045 0.70197 0.71844 Alpha virt. eigenvalues -- 0.72468 0.73109 0.74119 0.75061 0.75171 Alpha virt. eigenvalues -- 0.75943 0.76835 0.78178 0.80023 0.81783 Alpha virt. eigenvalues -- 0.85373 0.89450 0.92353 0.95233 0.99734 Alpha virt. eigenvalues -- 1.08061 1.09486 1.13595 1.15804 1.18812 Alpha virt. eigenvalues -- 1.21121 1.22733 1.24022 1.26264 1.29565 Alpha virt. eigenvalues -- 1.32509 1.33795 1.37175 1.40912 1.43295 Alpha virt. eigenvalues -- 1.44375 1.49152 1.53158 1.54537 1.58263 Alpha virt. eigenvalues -- 1.61112 1.63648 1.64952 1.67640 1.68286 Alpha virt. eigenvalues -- 1.69223 1.70977 1.71829 1.73286 1.73881 Alpha virt. eigenvalues -- 1.75382 1.76492 1.77248 1.80413 1.81407 Alpha virt. eigenvalues -- 1.81682 1.84297 1.85638 1.87911 1.90393 Alpha virt. eigenvalues -- 1.91427 1.94253 1.97229 2.01321 2.02963 Alpha virt. eigenvalues -- 2.04543 2.05301 2.10159 2.12507 2.15629 Alpha virt. eigenvalues -- 2.16676 2.21702 2.22558 2.25139 2.28017 Alpha virt. eigenvalues -- 2.31200 2.32064 2.36417 2.38155 2.41248 Alpha virt. eigenvalues -- 2.45227 2.50189 2.51704 2.53724 2.57681 Alpha virt. eigenvalues -- 2.60255 2.62878 2.66164 2.70052 2.73470 Alpha virt. eigenvalues -- 2.75598 2.79928 2.84369 2.93617 3.08972 Alpha virt. eigenvalues -- 3.13278 3.20407 3.23041 3.44544 3.57168 Alpha virt. eigenvalues -- 3.62107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.464058 0.332421 -0.062722 -0.036766 -0.003828 -0.003876 2 C 0.332421 4.890368 0.011918 0.389241 -0.006731 -0.059510 3 C -0.062722 0.011918 4.542201 -0.008508 0.413171 -0.052224 4 C -0.036766 0.389241 -0.008508 4.627996 -0.057991 0.435440 5 C -0.003828 -0.006731 0.413171 -0.057991 4.697981 0.416039 6 C -0.003876 -0.059510 -0.052224 0.435440 0.416039 4.663420 7 H -0.011113 0.369979 0.000111 -0.014161 -0.000164 0.003893 8 H 0.003340 -0.021585 -0.002253 0.382418 -0.002656 -0.030725 9 H -0.013711 0.010644 0.380252 -0.000007 -0.036683 -0.005562 10 H 0.000773 -0.001793 -0.020625 -0.002956 0.369278 -0.023553 11 H -0.011614 0.357134 -0.000439 -0.017447 0.000211 0.000841 12 H 0.003595 -0.000586 0.396725 -0.000059 -0.022108 0.005575 13 H -0.000632 -0.023405 0.000093 0.381812 0.006058 -0.012554 14 H -0.000883 0.000508 -0.020913 0.005501 0.375090 -0.016950 15 H -0.000720 0.007490 0.006280 -0.015295 -0.017921 0.379649 16 H 0.012593 -0.013794 -0.009136 -0.022164 -0.020197 0.381228 17 O 0.359838 -0.079519 0.311244 -0.002043 -0.049008 0.007226 18 O 0.782314 -0.080449 0.001677 0.002152 0.000105 -0.001313 7 8 9 10 11 12 1 C -0.011113 0.003340 -0.013711 0.000773 -0.011614 0.003595 2 C 0.369979 -0.021585 0.010644 -0.001793 0.357134 -0.000586 3 C 0.000111 -0.002253 0.380252 -0.020625 -0.000439 0.396725 4 C -0.014161 0.382418 -0.000007 -0.002956 -0.017447 -0.000059 5 C -0.000164 -0.002656 -0.036683 0.369278 0.000211 -0.022108 6 C 0.003893 -0.030725 -0.005562 -0.023553 0.000841 0.005575 7 H 0.621570 0.003324 0.000254 -0.000015 -0.026113 -0.000016 8 H 0.003324 0.677974 0.000374 0.004005 -0.016735 -0.000078 9 H 0.000254 0.000374 0.689394 -0.006946 -0.000501 -0.033838 10 H -0.000015 0.004005 -0.006946 0.674190 -0.000048 0.002433 11 H -0.026113 -0.016735 -0.000501 -0.000048 0.648399 0.000457 12 H -0.000016 -0.000078 -0.033838 0.002433 0.000457 0.620430 13 H -0.015976 -0.033634 -0.000041 -0.000060 0.007054 0.000017 14 H 0.000033 0.000039 0.008353 -0.031560 -0.000098 -0.012691 15 H -0.000129 -0.006400 -0.000056 -0.009989 -0.000300 -0.000186 16 H 0.000145 0.008109 -0.000132 0.007698 -0.000088 -0.000024 17 O 0.004099 -0.000141 -0.028858 0.003080 -0.000409 -0.017435 18 O 0.005985 -0.000125 0.000056 -0.000002 0.001660 -0.000168 13 14 15 16 17 18 1 C -0.000632 -0.000883 -0.000720 0.012593 0.359838 0.782314 2 C -0.023405 0.000508 0.007490 -0.013794 -0.079519 -0.080449 3 C 0.000093 -0.020913 0.006280 -0.009136 0.311244 0.001677 4 C 0.381812 0.005501 -0.015295 -0.022164 -0.002043 0.002152 5 C 0.006058 0.375090 -0.017921 -0.020197 -0.049008 0.000105 6 C -0.012554 -0.016950 0.379649 0.381228 0.007226 -0.001313 7 H -0.015976 0.000033 -0.000129 0.000145 0.004099 0.005985 8 H -0.033634 0.000039 -0.006400 0.008109 -0.000141 -0.000125 9 H -0.000041 0.008353 -0.000056 -0.000132 -0.028858 0.000056 10 H -0.000060 -0.031560 -0.009989 0.007698 0.003080 -0.000002 11 H 0.007054 -0.000098 -0.000300 -0.000088 -0.000409 0.001660 12 H 0.000017 -0.012691 -0.000186 -0.000024 -0.017435 -0.000168 13 H 0.650878 -0.000345 -0.005429 -0.004978 -0.000207 0.000275 14 H -0.000345 0.655299 -0.000928 -0.008400 0.000931 -0.000004 15 H -0.005429 -0.000928 0.657213 -0.030467 0.000304 -0.000016 16 H -0.004978 -0.008400 -0.030467 0.640406 0.000159 0.000006 17 O -0.000207 0.000931 0.000304 0.000159 7.822520 -0.061928 18 O 0.000275 -0.000004 -0.000016 0.000006 -0.061928 7.578984 Mulliken charges: 1 1 C 0.186934 2 C -0.082331 3 C 0.113147 4 C -0.047161 5 C -0.060648 6 C -0.087045 7 H 0.058297 8 H 0.034749 9 H 0.037008 10 H 0.036091 11 H 0.058037 12 H 0.057957 13 H 0.051074 14 H 0.047017 15 H 0.036902 16 H 0.059036 17 O -0.269854 18 O -0.229209 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.186934 2 C 0.034003 3 C 0.208112 4 C 0.038662 5 C 0.022460 6 C 0.008892 17 O -0.269854 18 O -0.229209 Electronic spatial extent (au): = 902.1822 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8872 Y= 1.0401 Z= 1.9758 Tot= 4.4828 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.8003 YY= -46.8300 ZZ= -47.1468 XY= 2.8586 XZ= 3.2596 YZ= -1.1736 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2079 YY= 2.7624 ZZ= 2.4456 XY= 2.8586 XZ= 3.2596 YZ= -1.1736 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.2805 YYY= -4.8488 ZZZ= -0.5285 XYY= -0.1601 XXY= 0.0465 XXZ= 6.8938 XZZ= 0.9670 YZZ= -1.9095 YYZ= 0.5372 XYZ= -0.0160 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -632.3694 YYYY= -387.0675 ZZZZ= -162.9518 XXXY= -1.1647 XXXZ= 12.9665 YYYX= 9.1038 YYYZ= -4.9729 ZZZX= -4.5430 ZZZY= 0.5929 XXYY= -160.9198 XXZZ= -127.0919 YYZZ= -94.5038 XXYZ= -0.5151 YYXZ= -0.3510 ZZXY= -0.1594 N-N= 3.982094255767D+02 E-N=-1.694403018745D+03 KE= 3.823316200856D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Oct 9 13:14:54 2024, MaxMem= 104857600 cpu: 1.6 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) ******************************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 /E2PERT / : Analyze NBO Fock matrix /BOAO / : Print the AO bond-order matrix /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: E-COPROLACTONA Storage needed: 79884 in NPA, 105800 in NBO ( 104855800 available) Spinless AO bond-order matrix: AO 1 2 3 4 5 6 7 8 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 2.0582 -0.1032 -0.1198 -0.0053 -0.0122 -0.0023 0.0429 -0.0271 2. C 1 (S) -0.1032 0.3578 0.2209 0.0126 0.0251 0.0040 -0.0747 0.0389 3. C 1 (S) -0.1198 0.2209 0.1753 -0.0521 0.0420 0.0439 -0.0586 0.0292 4. C 1 (px) -0.0053 0.0126 -0.0521 0.4071 -0.0132 -0.0655 0.0473 -0.0141 5. C 1 (py) -0.0122 0.0251 0.0420 -0.0132 0.3744 0.0378 -0.0194 0.0717 6. C 1 (pz) -0.0023 0.0040 0.0439 -0.0655 0.0378 0.3535 0.0572 -0.0238 7. C 1 (px) 0.0429 -0.0747 -0.0586 0.0473 -0.0194 0.0572 0.0520 -0.0176 8. C 1 (py) -0.0271 0.0389 0.0292 -0.0141 0.0717 -0.0238 -0.0176 0.0599 9. C 1 (pz) -0.0315 0.0552 0.0364 0.0564 -0.0232 0.1177 0.0162 0.0009 10. C 1 (d5) 0.0019 -0.0062 -0.0018 -0.0028 0.0145 -0.0152 -0.0061 0.0000 11. C 1 (d2) 0.0024 -0.0101 -0.0040 -0.0081 -0.0058 0.0134 0.0037 -0.0013 12. C 1 (d3) -0.0011 0.0036 0.0044 -0.0047 0.0026 0.0025 -0.0025 -0.0084 13. C 1 (d4) -0.0006 0.0036 -0.0037 0.0223 0.0027 -0.0031 0.0038 0.0037 14. C 1 (d1) -0.0010 0.0028 0.0005 -0.0134 -0.0141 -0.0094 -0.0003 0.0150 15. C 2 (S) 0.0131 -0.0249 -0.0046 0.0227 -0.0416 -0.0291 0.0044 0.0085 16. C 2 (S) -0.0267 0.0491 0.0487 -0.0453 0.0819 0.0582 -0.0143 0.0052 17. C 2 (S) 0.0145 -0.0120 -0.0036 -0.0731 0.1003 0.0708 0.0084 -0.0466 18. C 2 (px) -0.0241 0.0502 0.0685 -0.0211 0.0758 0.0675 -0.0120 0.0122 19. C 2 (py) 0.0581 -0.1336 -0.1219 0.0953 -0.1654 -0.1441 0.0379 -0.0109 20. C 2 (pz) 0.0403 -0.0963 -0.0646 0.0838 -0.1438 -0.0600 0.0100 -0.0034 21. C 2 (px) -0.0023 0.0142 0.0256 0.0151 0.0364 0.0182 -0.0089 -0.0073 22. C 2 (py) 0.0070 -0.0244 -0.0317 0.0661 -0.0821 -0.0810 0.0029 0.0087 23. C 2 (pz) 0.0066 -0.0242 -0.0126 0.0384 -0.0772 -0.0357 -0.0031 0.0107 24. C 2 (d5) 0.0008 -0.0008 -0.0011 -0.0006 0.0025 -0.0091 -0.0030 0.0010 25. C 2 (d2) 0.0028 -0.0050 -0.0045 -0.0030 -0.0071 -0.0002 0.0012 -0.0027 26. C 2 (d3) -0.0061 0.0107 0.0089 -0.0087 0.0103 0.0027 -0.0027 0.0038 27. C 2 (d4) 0.0036 -0.0061 -0.0059 0.0096 -0.0013 -0.0077 0.0017 -0.0005 28. C 2 (d1) 0.0056 -0.0103 -0.0067 -0.0037 -0.0071 -0.0082 -0.0001 -0.0008 29. C 3 (S) -0.0032 0.0038 0.0167 -0.0073 -0.0062 0.0022 -0.0102 0.0009 30. C 3 (S) 0.0023 -0.0064 -0.0228 0.0244 0.0112 -0.0105 0.0095 -0.0027 31. C 3 (S) 0.0143 -0.0176 -0.0303 0.0154 0.0072 -0.0037 0.0109 -0.0014 32. C 3 (px) 0.0120 -0.0319 -0.0548 0.0390 0.0468 -0.0161 0.0018 0.0173 33. C 3 (py) 0.0077 -0.0250 -0.0621 0.0269 0.0190 -0.0014 0.0210 -0.0059 34. C 3 (pz) -0.0031 0.0031 -0.0014 -0.0206 -0.0149 -0.0165 -0.0084 -0.0169 35. C 3 (px) 0.0137 -0.0281 -0.0278 0.0179 0.0286 -0.0022 0.0050 0.0045 36. C 3 (py) 0.0185 -0.0295 -0.0371 0.0020 0.0055 0.0069 0.0123 -0.0031 37. C 3 (pz) -0.0002 0.0013 0.0041 -0.0158 -0.0145 -0.0123 -0.0069 -0.0035 38. C 3 (d5) 0.0005 -0.0014 -0.0027 0.0017 0.0039 -0.0045 0.0004 -0.0015 39. C 3 (d2) -0.0018 0.0045 0.0052 -0.0027 -0.0084 0.0031 -0.0007 -0.0019 40. C 3 (d3) 0.0006 -0.0020 -0.0012 0.0038 0.0049 0.0005 0.0005 -0.0017 41. C 3 (d4) 0.0020 -0.0052 -0.0065 0.0064 0.0045 0.0020 0.0026 0.0016 42. C 3 (d1) -0.0006 0.0035 0.0016 -0.0106 -0.0087 -0.0002 -0.0016 0.0031 43. C 4 (S) -0.0024 0.0035 0.0137 -0.0047 0.0056 0.0039 -0.0064 0.0065 44. C 4 (S) 0.0049 -0.0097 -0.0286 0.0098 -0.0136 -0.0090 0.0156 -0.0090 45. C 4 (S) 0.0011 -0.0081 -0.0232 0.0497 -0.0262 -0.0122 0.0129 -0.0079 46. C 4 (px) 0.0086 -0.0218 -0.0411 0.0125 -0.0257 -0.0273 0.0053 -0.0185 47. C 4 (py) -0.0089 0.0255 0.0315 -0.0133 0.0188 0.0270 -0.0080 -0.0024 48. C 4 (pz) -0.0014 0.0047 0.0234 -0.0049 0.0044 -0.0031 0.0113 0.0158 49. C 4 (px) 0.0090 -0.0153 -0.0169 0.0096 -0.0214 -0.0095 0.0034 -0.0086 50. C 4 (py) -0.0014 0.0098 0.0146 -0.0314 0.0174 0.0249 -0.0014 -0.0017 51. C 4 (pz) 0.0004 0.0019 0.0081 0.0050 0.0055 -0.0001 0.0049 0.0053 52. C 4 (d5) 0.0011 -0.0027 0.0004 0.0027 -0.0029 -0.0018 -0.0002 0.0008 53. C 4 (d2) 0.0021 -0.0046 -0.0058 0.0029 -0.0063 -0.0051 0.0010 -0.0001 54. C 4 (d3) 0.0001 -0.0004 0.0018 -0.0005 0.0005 0.0001 -0.0002 0.0006 55. C 4 (d4) 0.0007 -0.0017 -0.0019 -0.0004 -0.0004 -0.0023 0.0013 0.0005 56. C 4 (d1) 0.0012 -0.0034 -0.0038 0.0039 -0.0060 -0.0033 0.0011 -0.0003 57. C 5 (S) -0.0001 -0.0001 0.0017 -0.0034 0.0012 -0.0037 -0.0042 0.0003 58. C 5 (S) 0.0011 0.0012 -0.0039 0.0041 -0.0028 0.0102 0.0076 -0.0012 59. C 5 (S) -0.0117 0.0094 0.0053 0.0289 0.0022 0.0030 0.0033 -0.0057 60. C 5 (px) 0.0003 0.0015 -0.0105 0.0131 -0.0086 0.0176 0.0177 -0.0129 61. C 5 (py) -0.0007 0.0030 0.0041 -0.0045 0.0051 -0.0055 -0.0106 -0.0038 62. C 5 (pz) 0.0006 -0.0027 0.0185 0.0052 -0.0004 0.0076 -0.0052 -0.0039 63. C 5 (px) -0.0048 0.0032 0.0029 0.0147 0.0010 0.0068 0.0074 -0.0077 64. C 5 (py) -0.0091 0.0118 0.0027 0.0097 0.0081 -0.0059 -0.0056 -0.0051 65. C 5 (pz) -0.0008 -0.0022 0.0084 0.0041 0.0045 0.0073 0.0010 -0.0015 66. C 5 (d5) -0.0001 -0.0001 0.0007 -0.0012 0.0008 -0.0001 -0.0003 -0.0004 67. C 5 (d2) 0.0006 -0.0005 -0.0041 0.0004 -0.0001 0.0001 0.0022 -0.0007 68. C 5 (d3) 0.0001 -0.0007 -0.0029 0.0013 0.0006 -0.0008 0.0002 0.0004 69. C 5 (d4) -0.0000 -0.0011 -0.0008 0.0020 0.0016 -0.0003 -0.0002 0.0002 70. C 5 (d1) -0.0004 -0.0006 -0.0003 0.0014 -0.0008 -0.0008 -0.0006 -0.0002 71. C 6 (S) -0.0023 0.0029 0.0075 -0.0031 0.0064 0.0006 -0.0066 0.0006 72. C 6 (S) -0.0000 -0.0083 0.0055 0.0142 -0.0135 -0.0047 -0.0016 -0.0007 73. C 6 (S) 0.0214 -0.0261 -0.0072 -0.0196 -0.0309 0.0164 0.0074 0.0015 74. C 6 (px) 0.0044 -0.0221 0.0158 0.0180 -0.0145 -0.0019 -0.0134 -0.0026 75. C 6 (py) 0.0041 -0.0087 -0.0240 0.0069 -0.0051 -0.0093 0.0076 0.0033 76. C 6 (pz) 0.0036 -0.0021 -0.0453 0.0041 -0.0146 -0.0126 0.0108 -0.0054 77. C 6 (px) 0.0091 -0.0153 -0.0010 0.0039 -0.0096 0.0035 -0.0017 -0.0021 78. C 6 (py) -0.0031 -0.0002 -0.0086 0.0154 0.0005 -0.0086 0.0001 -0.0008 79. C 6 (pz) 0.0099 -0.0070 -0.0202 -0.0178 -0.0109 -0.0076 0.0037 -0.0006 80. C 6 (d5) 0.0003 -0.0006 0.0022 0.0005 0.0001 0.0006 -0.0001 0.0006 81. C 6 (d2) 0.0003 -0.0004 -0.0042 0.0000 -0.0016 -0.0012 0.0016 -0.0006 82. C 6 (d3) -0.0000 0.0002 0.0007 0.0001 0.0013 0.0006 0.0000 0.0003 83. C 6 (d4) 0.0003 -0.0010 0.0001 -0.0004 -0.0005 -0.0018 -0.0006 0.0002 84. C 6 (d1) 0.0005 -0.0011 -0.0021 0.0015 0.0001 -0.0003 -0.0001 -0.0008 85. H 7 (S) 0.0084 -0.0311 -0.0119 0.0106 -0.0287 -0.0185 0.0098 0.0025 86. H 7 (S) 0.0111 -0.0315 -0.0189 -0.0141 -0.0310 -0.0047 0.0143 0.0100 87. H 7 (px) -0.0002 0.0014 0.0012 -0.0013 0.0018 0.0020 -0.0003 0.0006 88. H 7 (py) 0.0016 -0.0027 -0.0034 0.0011 -0.0054 -0.0040 0.0003 -0.0015 89. H 7 (pz) 0.0009 -0.0024 -0.0017 0.0022 -0.0043 -0.0015 -0.0000 -0.0008 90. H 8 (S) -0.0077 0.0215 0.0418 -0.0163 0.0264 0.0199 0.0070 0.0159 91. H 8 (S) -0.0056 0.0144 0.0325 -0.0155 0.0239 0.0160 -0.0023 0.0073 92. H 8 (px) 0.0000 0.0001 -0.0003 0.0005 -0.0003 -0.0005 0.0009 0.0002 93. H 8 (py) -0.0006 0.0009 0.0006 0.0002 0.0001 0.0002 -0.0008 -0.0004 94. H 8 (pz) 0.0000 -0.0006 -0.0005 0.0003 -0.0002 -0.0004 -0.0005 -0.0003 95. H 9 (S) 0.0042 -0.0166 -0.0420 0.0120 0.0192 -0.0254 0.0066 -0.0188 96. H 9 (S) 0.0022 -0.0102 -0.0204 0.0139 0.0241 -0.0110 0.0055 -0.0102 97. H 9 (px) 0.0000 -0.0003 -0.0009 0.0017 0.0004 -0.0010 -0.0004 0.0004 98. H 9 (py) -0.0003 -0.0002 -0.0007 0.0021 0.0004 -0.0005 0.0001 0.0002 99. H 9 (pz) -0.0005 0.0012 0.0029 -0.0014 -0.0009 0.0014 -0.0008 0.0007 100. H10 (S) 0.0010 -0.0031 0.0199 -0.0027 0.0076 -0.0036 -0.0149 0.0071 101. H10 (S) 0.0007 -0.0037 0.0131 0.0008 0.0071 -0.0026 -0.0089 0.0045 102. H10 (px) 0.0006 -0.0007 0.0001 0.0002 0.0005 0.0007 0.0001 -0.0001 103. H10 (py) 0.0002 0.0000 0.0003 -0.0006 -0.0002 -0.0001 -0.0004 -0.0001 104. H10 (pz) 0.0000 -0.0000 0.0000 0.0005 -0.0000 0.0004 0.0002 -0.0004 105. H11 (S) 0.0088 -0.0308 -0.0131 0.0282 -0.0356 -0.0131 -0.0116 0.0031 106. H11 (S) 0.0096 -0.0204 -0.0160 0.0197 -0.0174 -0.0316 -0.0073 0.0051 107. H11 (px) -0.0005 0.0007 0.0019 -0.0023 0.0015 0.0027 -0.0003 0.0003 108. H11 (py) 0.0010 -0.0036 -0.0026 0.0027 -0.0049 -0.0025 0.0011 0.0003 109. H11 (pz) 0.0007 -0.0011 -0.0022 0.0016 -0.0020 -0.0037 0.0010 -0.0003 110. H12 (S) -0.0098 0.0312 0.0555 -0.0366 -0.0388 -0.0021 -0.0175 0.0040 111. H12 (S) -0.0004 0.0077 0.0208 -0.0280 -0.0221 0.0049 -0.0070 0.0033 112. H12 (px) -0.0004 0.0006 0.0000 -0.0000 0.0002 -0.0004 -0.0005 0.0001 113. H12 (py) -0.0004 0.0006 0.0013 0.0002 -0.0003 -0.0004 -0.0001 -0.0003 114. H12 (pz) 0.0000 -0.0005 -0.0009 0.0000 0.0004 -0.0002 0.0001 -0.0004 115. H13 (S) -0.0027 0.0104 -0.0075 -0.0017 0.0035 0.0145 -0.0036 -0.0168 116. H13 (S) -0.0040 0.0093 0.0018 0.0025 0.0052 0.0029 -0.0069 -0.0058 117. H13 (px) 0.0001 -0.0007 -0.0012 0.0005 -0.0012 -0.0009 0.0003 -0.0003 118. H13 (py) -0.0004 0.0006 0.0020 -0.0001 0.0005 0.0002 -0.0004 0.0011 119. H13 (pz) -0.0002 0.0006 0.0007 -0.0002 0.0000 0.0003 0.0003 -0.0001 120. H14 (S) 0.0015 -0.0031 -0.0212 0.0006 0.0004 -0.0050 0.0097 0.0060 121. H14 (S) -0.0003 -0.0029 -0.0148 0.0047 0.0063 -0.0054 0.0057 -0.0005 122. H14 (px) 0.0002 0.0001 -0.0007 -0.0001 -0.0001 0.0006 0.0007 -0.0003 123. H14 (py) 0.0002 -0.0002 -0.0003 -0.0003 0.0004 0.0001 0.0002 0.0002 124. H14 (pz) -0.0000 0.0001 0.0002 -0.0001 -0.0001 0.0001 0.0002 0.0003 125. H15 (S) -0.0008 0.0072 -0.0098 -0.0055 0.0055 -0.0024 0.0110 0.0035 126. H15 (S) 0.0036 0.0002 -0.0112 -0.0080 0.0008 0.0004 0.0086 0.0002 127. H15 (px) 0.0003 -0.0005 0.0004 0.0004 0.0001 0.0000 0.0002 0.0003 128. H15 (py) 0.0001 -0.0006 -0.0007 0.0002 -0.0006 -0.0003 -0.0001 -0.0000 129. H15 (pz) -0.0001 0.0002 -0.0017 0.0006 -0.0002 -0.0005 0.0006 -0.0001 130. H16 (S) -0.0021 -0.0099 0.0535 0.0073 0.0010 0.0058 -0.0190 0.0042 131. H16 (S) 0.0012 -0.0038 0.0257 -0.0047 0.0102 -0.0048 -0.0107 0.0040 132. H16 (px) -0.0002 0.0005 -0.0009 -0.0005 0.0004 -0.0006 -0.0001 0.0001 133. H16 (py) 0.0004 -0.0007 -0.0002 0.0004 -0.0003 0.0003 0.0003 0.0001 134. H16 (pz) 0.0001 -0.0009 0.0015 0.0010 -0.0007 -0.0009 -0.0009 -0.0000 135. O17 (S) 0.0077 -0.0091 0.0214 0.0190 0.0338 0.0026 -0.0175 0.0010 136. O17 (S) -0.0119 0.0138 -0.0241 -0.0382 -0.0724 -0.0062 0.0224 -0.0169 137. O17 (S) -0.0016 -0.0278 -0.0558 -0.0176 -0.0591 -0.0137 0.0443 -0.0029 138. O17 (px) -0.0339 0.0731 0.0785 -0.0462 -0.1599 0.0461 -0.0022 -0.0436 139. O17 (py) -0.0622 0.1393 0.0820 -0.1917 -0.2430 -0.0467 -0.0538 0.0558 140. O17 (pz) -0.0057 0.0102 -0.0001 0.0357 -0.0624 0.1033 0.0143 0.0226 141. O17 (px) -0.0173 0.0277 0.0307 -0.0028 -0.0663 0.0254 0.0050 -0.0164 142. O17 (py) -0.0321 0.0638 0.0304 -0.0986 -0.1463 -0.0347 -0.0252 0.0441 143. O17 (pz) -0.0033 0.0072 0.0036 0.0126 -0.0514 0.0566 0.0057 0.0140 144. O17 (d5) 0.0032 -0.0048 -0.0029 0.0038 0.0038 0.0023 0.0015 -0.0005 145. O17 (d2) -0.0004 0.0013 0.0026 -0.0011 -0.0015 0.0041 0.0004 -0.0008 146. O17 (d3) -0.0012 0.0021 0.0013 -0.0021 -0.0041 0.0078 0.0008 0.0004 147. O17 (d4) 0.0035 -0.0064 -0.0058 0.0116 0.0043 0.0003 0.0031 -0.0017 148. O17 (d1) -0.0041 0.0061 0.0046 0.0011 -0.0066 0.0007 -0.0006 -0.0017 149. O18 (S) 0.0136 -0.0156 0.0119 -0.0433 0.0019 0.0256 -0.0133 0.0046 150. O18 (S) -0.0223 0.0260 -0.0091 0.0871 -0.0066 -0.0524 0.0575 -0.0087 151. O18 (S) -0.0150 -0.0233 -0.0312 0.0163 -0.0189 -0.0168 0.0673 -0.0131 152. O18 (px) 0.0879 -0.2042 -0.0813 -0.2199 -0.0297 0.3060 0.1068 -0.0396 153. O18 (py) 0.0086 -0.0303 -0.0161 -0.0255 0.1520 -0.0593 0.0095 0.1693 154. O18 (pz) -0.0463 0.1085 0.0231 0.3083 -0.0560 0.1383 0.0572 0.0146 155. O18 (px) 0.0465 -0.1015 -0.0397 -0.1056 -0.0164 0.1704 0.0667 -0.0229 156. O18 (py) 0.0130 -0.0312 -0.0196 -0.0117 0.0816 -0.0433 0.0110 0.1075 157. O18 (pz) -0.0227 0.0498 0.0050 0.1735 -0.0389 0.0900 0.0361 0.0093 158. O18 (d5) 0.0010 -0.0017 -0.0009 0.0041 -0.0015 0.0131 0.0043 -0.0012 159. O18 (d2) 0.0056 -0.0105 -0.0039 -0.0186 0.0008 -0.0002 -0.0004 -0.0010 160. O18 (d3) 0.0004 -0.0008 -0.0000 -0.0010 0.0067 -0.0007 -0.0002 0.0031 161. O18 (d4) -0.0052 0.0099 0.0040 0.0084 0.0008 -0.0140 -0.0042 0.0021 162. O18 (d1) -0.0004 0.0007 -0.0003 0.0015 -0.0113 0.0010 0.0002 -0.0055 AO 9 10 11 12 13 14 15 16 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0315 0.0019 0.0024 -0.0011 -0.0006 -0.0010 0.0131 -0.0267 2. C 1 (S) 0.0552 -0.0062 -0.0101 0.0036 0.0036 0.0028 -0.0249 0.0491 3. C 1 (S) 0.0364 -0.0018 -0.0040 0.0044 -0.0037 0.0005 -0.0046 0.0487 4. C 1 (px) 0.0564 -0.0028 -0.0081 -0.0047 0.0223 -0.0134 0.0227 -0.0453 5. C 1 (py) -0.0232 0.0145 -0.0058 0.0026 0.0027 -0.0141 -0.0416 0.0819 6. C 1 (pz) 0.1177 -0.0152 0.0134 0.0025 -0.0031 -0.0094 -0.0291 0.0582 7. C 1 (px) 0.0162 -0.0061 0.0037 -0.0025 0.0038 -0.0003 0.0044 -0.0143 8. C 1 (py) 0.0009 0.0000 -0.0013 -0.0084 0.0037 0.0150 0.0085 0.0052 9. C 1 (pz) 0.0758 -0.0096 0.0035 -0.0031 0.0043 -0.0004 -0.0018 0.0129 10. C 1 (d5) -0.0096 0.0043 -0.0028 0.0004 -0.0009 -0.0025 -0.0011 0.0017 11. C 1 (d2) 0.0035 -0.0028 0.0047 0.0013 -0.0007 0.0018 0.0020 -0.0040 12. C 1 (d3) -0.0031 0.0004 0.0013 0.0046 -0.0001 -0.0039 -0.0079 0.0125 13. C 1 (d4) 0.0043 -0.0009 -0.0007 -0.0001 0.0067 -0.0007 0.0049 -0.0075 14. C 1 (d1) -0.0004 -0.0025 0.0018 -0.0039 -0.0007 0.0104 0.0075 -0.0126 15. C 2 (S) -0.0018 -0.0011 0.0020 -0.0079 0.0049 0.0075 2.0586 -0.0822 16. C 2 (S) 0.0129 0.0017 -0.0040 0.0125 -0.0075 -0.0126 -0.0822 0.2988 17. C 2 (S) -0.0193 0.0063 -0.0040 0.0198 -0.0084 -0.0319 -0.1607 0.2085 18. C 2 (px) 0.0053 0.0036 0.0060 0.0106 -0.0150 0.0035 0.0006 -0.0011 19. C 2 (py) -0.0298 -0.0131 0.0083 -0.0087 -0.0044 0.0166 -0.0023 0.0068 20. C 2 (pz) -0.0012 0.0113 -0.0050 -0.0016 0.0065 0.0164 0.0031 -0.0034 21. C 2 (px) -0.0021 0.0042 0.0025 0.0078 -0.0068 -0.0043 0.0099 -0.0085 22. C 2 (py) -0.0011 -0.0055 0.0021 -0.0065 -0.0009 0.0104 0.0108 -0.0010 23. C 2 (pz) 0.0049 0.0028 -0.0008 -0.0019 0.0046 0.0120 0.0137 -0.0068 24. C 2 (d5) -0.0039 0.0012 -0.0007 0.0001 0.0002 0.0002 0.0010 -0.0007 25. C 2 (d2) -0.0004 -0.0006 0.0004 0.0000 -0.0002 -0.0001 -0.0012 0.0016 26. C 2 (d3) -0.0003 -0.0002 -0.0000 0.0001 -0.0004 0.0002 -0.0017 0.0016 27. C 2 (d4) -0.0016 -0.0000 -0.0001 -0.0002 0.0005 -0.0007 -0.0003 0.0004 28. C 2 (d1) -0.0049 0.0003 0.0004 0.0002 -0.0008 0.0008 0.0031 -0.0022 29. C 3 (S) 0.0060 -0.0015 0.0008 0.0004 -0.0023 0.0022 -0.0018 0.0021 30. C 3 (S) -0.0064 0.0020 -0.0032 -0.0012 0.0055 -0.0038 0.0001 -0.0084 31. C 3 (S) -0.0005 0.0018 -0.0025 -0.0006 0.0077 -0.0047 0.0143 -0.0055 32. C 3 (px) -0.0067 0.0039 -0.0083 -0.0050 0.0175 -0.0036 0.0027 -0.0092 33. C 3 (py) -0.0019 -0.0007 -0.0026 -0.0024 0.0025 0.0013 0.0018 -0.0137 34. C 3 (pz) -0.0261 -0.0028 0.0057 0.0036 -0.0085 0.0045 0.0042 -0.0173 35. C 3 (px) -0.0054 0.0042 -0.0057 -0.0045 0.0019 -0.0021 0.0038 -0.0040 36. C 3 (py) -0.0010 0.0007 -0.0015 -0.0010 0.0038 -0.0005 0.0106 -0.0054 37. C 3 (pz) -0.0117 -0.0008 0.0010 -0.0008 -0.0048 0.0036 0.0010 -0.0080 38. C 3 (d5) -0.0035 -0.0002 0.0013 0.0018 0.0005 -0.0005 -0.0002 -0.0004 39. C 3 (d2) 0.0024 0.0001 -0.0004 -0.0006 -0.0021 0.0001 -0.0003 -0.0002 40. C 3 (d3) -0.0011 0.0004 -0.0002 0.0003 -0.0006 -0.0009 -0.0007 0.0012 41. C 3 (d4) 0.0013 0.0005 -0.0014 -0.0016 0.0004 0.0000 0.0005 -0.0008 42. C 3 (d1) 0.0005 -0.0009 0.0004 -0.0004 0.0012 0.0019 0.0008 -0.0016 43. C 4 (S) -0.0015 0.0015 0.0002 0.0011 -0.0006 0.0010 0.0104 -0.0173 44. C 4 (S) 0.0035 -0.0034 0.0003 -0.0024 0.0024 -0.0021 -0.0185 0.0235 45. C 4 (S) 0.0116 -0.0044 0.0012 -0.0025 0.0015 -0.0014 0.0032 0.0234 46. C 4 (px) 0.0030 -0.0086 -0.0008 -0.0039 0.0040 -0.0068 -0.0510 0.1084 47. C 4 (py) 0.0053 0.0065 -0.0001 0.0008 -0.0019 0.0043 0.0267 -0.0613 48. C 4 (pz) -0.0000 -0.0038 -0.0008 -0.0026 0.0016 -0.0021 -0.0197 0.0417 49. C 4 (px) 0.0032 -0.0045 0.0005 -0.0020 0.0018 -0.0018 -0.0148 0.0440 50. C 4 (py) -0.0011 0.0027 0.0007 0.0016 -0.0010 0.0016 0.0064 -0.0279 51. C 4 (pz) 0.0015 -0.0017 0.0001 -0.0006 0.0017 -0.0013 -0.0079 0.0166 52. C 4 (d5) -0.0001 0.0003 -0.0001 -0.0003 0.0002 0.0006 0.0028 -0.0045 53. C 4 (d2) -0.0003 -0.0002 -0.0002 -0.0002 0.0002 0.0005 -0.0053 0.0088 54. C 4 (d3) -0.0005 -0.0003 0.0004 0.0000 -0.0003 0.0001 0.0018 -0.0031 55. C 4 (d4) -0.0009 -0.0006 0.0003 0.0001 -0.0005 0.0000 -0.0050 0.0082 56. C 4 (d1) -0.0004 0.0000 0.0003 -0.0003 -0.0003 0.0012 0.0045 -0.0077 57. C 5 (S) -0.0024 -0.0006 0.0007 0.0008 0.0011 0.0002 -0.0004 0.0013 58. C 5 (S) 0.0078 0.0016 -0.0020 -0.0020 -0.0025 -0.0007 0.0025 -0.0004 59. C 5 (S) 0.0079 0.0043 -0.0057 -0.0056 -0.0104 -0.0002 -0.0105 0.0010 60. C 5 (px) 0.0099 0.0015 -0.0015 -0.0021 -0.0065 -0.0017 0.0010 -0.0044 61. C 5 (py) -0.0058 0.0001 0.0014 0.0018 0.0026 0.0005 0.0031 -0.0050 62. C 5 (pz) 0.0080 -0.0005 -0.0014 -0.0010 -0.0018 -0.0002 -0.0009 0.0063 63. C 5 (px) 0.0028 0.0005 0.0002 -0.0005 -0.0062 -0.0005 -0.0045 0.0003 64. C 5 (py) -0.0020 -0.0005 0.0018 0.0034 0.0028 -0.0015 -0.0024 -0.0023 65. C 5 (pz) 0.0038 0.0005 -0.0023 -0.0029 -0.0046 -0.0001 -0.0020 0.0016 66. C 5 (d5) -0.0010 -0.0001 0.0003 0.0002 -0.0003 0.0001 -0.0001 -0.0001 67. C 5 (d2) -0.0004 -0.0000 -0.0001 -0.0001 -0.0004 0.0001 -0.0002 -0.0005 68. C 5 (d3) -0.0002 0.0001 -0.0002 -0.0001 0.0003 0.0000 -0.0000 -0.0007 69. C 5 (d4) -0.0000 -0.0000 -0.0002 -0.0001 0.0005 -0.0001 -0.0003 -0.0005 70. C 5 (d1) -0.0004 -0.0000 0.0001 -0.0000 -0.0001 0.0002 0.0003 -0.0012 71. C 6 (S) 0.0003 -0.0004 -0.0005 0.0004 0.0002 -0.0004 -0.0024 0.0043 72. C 6 (S) 0.0027 0.0003 0.0006 -0.0003 -0.0016 0.0010 0.0030 -0.0063 73. C 6 (S) 0.0041 -0.0020 0.0026 -0.0017 0.0007 0.0045 0.0115 -0.0184 74. C 6 (px) -0.0014 -0.0006 0.0022 -0.0010 0.0001 0.0012 0.0102 -0.0215 75. C 6 (py) 0.0008 0.0000 -0.0010 0.0007 0.0005 0.0015 -0.0008 -0.0009 76. C 6 (pz) -0.0051 0.0009 0.0006 0.0015 -0.0013 0.0026 0.0047 -0.0142 77. C 6 (px) -0.0003 -0.0018 0.0032 0.0009 0.0031 0.0013 0.0082 -0.0209 78. C 6 (py) 0.0011 0.0017 -0.0020 0.0005 -0.0003 -0.0005 -0.0054 0.0054 79. C 6 (pz) -0.0078 0.0001 0.0016 0.0017 0.0003 0.0026 0.0059 -0.0111 80. C 6 (d5) 0.0002 -0.0001 0.0000 -0.0001 -0.0001 -0.0000 -0.0002 0.0001 81. C 6 (d2) 0.0000 -0.0002 -0.0001 -0.0001 0.0001 -0.0002 -0.0012 0.0023 82. C 6 (d3) -0.0004 0.0001 0.0001 0.0002 -0.0000 -0.0000 0.0007 -0.0021 83. C 6 (d4) -0.0004 -0.0005 0.0001 0.0000 0.0004 -0.0002 -0.0015 0.0037 84. C 6 (d1) -0.0002 0.0002 -0.0001 -0.0001 -0.0000 -0.0000 -0.0002 -0.0008 85. H 7 (S) -0.0110 -0.0055 0.0070 0.0070 -0.0154 0.0074 -0.0718 0.1429 86. H 7 (S) -0.0061 -0.0058 0.0053 -0.0019 -0.0042 0.0118 -0.0055 0.0141 87. H 7 (px) 0.0005 0.0002 0.0000 -0.0004 0.0005 0.0002 0.0090 -0.0131 88. H 7 (py) -0.0009 0.0001 -0.0002 -0.0006 0.0008 -0.0003 0.0083 -0.0115 89. H 7 (pz) -0.0001 0.0005 -0.0003 0.0002 0.0003 0.0000 -0.0010 0.0011 90. H 8 (S) 0.0002 0.0014 0.0004 -0.0001 -0.0012 0.0006 0.0095 -0.0301 91. H 8 (S) -0.0015 0.0009 0.0004 0.0010 -0.0020 -0.0013 0.0067 -0.0138 92. H 8 (px) 0.0003 -0.0001 -0.0001 -0.0002 0.0002 -0.0000 -0.0010 0.0015 93. H 8 (py) 0.0003 0.0002 -0.0001 0.0000 -0.0001 0.0001 0.0008 -0.0012 94. H 8 (pz) -0.0000 -0.0002 0.0000 -0.0000 0.0001 -0.0002 -0.0003 0.0017 95. H 9 (S) -0.0324 -0.0009 0.0043 0.0058 -0.0006 -0.0001 0.0011 -0.0175 96. H 9 (S) -0.0170 -0.0008 0.0047 0.0060 0.0000 -0.0011 0.0002 -0.0079 97. H 9 (px) 0.0001 0.0003 -0.0003 0.0000 0.0006 -0.0002 -0.0001 0.0006 98. H 9 (py) 0.0006 0.0002 -0.0003 -0.0000 0.0001 -0.0001 -0.0006 0.0013 99. H 9 (pz) 0.0014 -0.0000 0.0001 0.0000 -0.0001 -0.0000 -0.0004 0.0016 100. H10 (S) 0.0009 -0.0005 -0.0003 0.0006 0.0045 0.0003 0.0012 0.0047 101. H10 (S) -0.0010 -0.0010 0.0015 0.0018 0.0042 -0.0001 0.0001 0.0024 102. H10 (px) 0.0004 0.0000 -0.0001 -0.0001 -0.0001 -0.0000 0.0003 0.0002 103. H10 (py) -0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 -0.0001 104. H10 (pz) 0.0003 0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0000 -0.0000 105. H11 (S) 0.0031 0.0151 -0.0098 0.0054 0.0043 0.0038 -0.0669 0.1339 106. H11 (S) -0.0064 0.0078 -0.0052 -0.0016 0.0014 0.0050 -0.0022 0.0113 107. H11 (px) 0.0002 0.0003 0.0000 0.0004 -0.0005 0.0001 -0.0025 0.0032 108. H11 (py) 0.0001 -0.0003 0.0003 -0.0000 -0.0001 0.0007 -0.0045 0.0059 109. H11 (pz) -0.0012 -0.0008 0.0007 -0.0006 0.0001 0.0004 0.0110 -0.0157 110. H12 (S) 0.0008 -0.0007 0.0031 0.0019 -0.0012 0.0013 0.0012 0.0051 111. H12 (S) 0.0016 -0.0008 0.0017 0.0003 0.0001 0.0025 0.0039 0.0019 112. H12 (px) -0.0003 0.0000 -0.0001 0.0001 0.0004 -0.0002 -0.0000 -0.0000 113. H12 (py) -0.0005 0.0001 0.0000 0.0001 -0.0001 -0.0002 0.0001 0.0000 114. H12 (pz) -0.0007 -0.0001 0.0002 0.0001 -0.0001 0.0001 0.0002 -0.0007 115. H13 (S) 0.0069 0.0042 -0.0004 0.0001 0.0007 0.0014 0.0086 -0.0309 116. H13 (S) 0.0025 0.0039 -0.0017 0.0002 0.0004 0.0001 0.0070 -0.0147 117. H13 (px) 0.0001 -0.0003 0.0000 -0.0001 0.0001 -0.0001 -0.0010 0.0027 118. H13 (py) -0.0001 0.0001 -0.0001 0.0000 -0.0001 0.0000 0.0008 -0.0005 119. H13 (pz) 0.0003 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0003 0.0003 120. H14 (S) -0.0040 0.0005 -0.0002 -0.0004 -0.0001 0.0003 0.0003 -0.0032 121. H14 (S) -0.0061 -0.0004 0.0012 0.0015 -0.0003 -0.0004 -0.0012 -0.0035 122. H14 (px) 0.0002 0.0001 -0.0001 -0.0001 -0.0002 -0.0001 0.0002 -0.0002 123. H14 (py) -0.0002 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0002 -0.0002 124. H14 (pz) 0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0003 125. H15 (S) 0.0042 -0.0007 -0.0018 0.0002 0.0002 -0.0013 -0.0110 0.0229 126. H15 (S) 0.0015 -0.0020 0.0003 0.0003 0.0014 -0.0010 -0.0062 0.0138 127. H15 (px) 0.0002 0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0001 0.0004 128. H15 (py) -0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0001 0.0003 -0.0001 129. H15 (pz) 0.0000 0.0000 -0.0000 0.0001 -0.0001 0.0001 -0.0004 0.0003 130. H16 (S) 0.0019 -0.0005 0.0013 -0.0012 0.0003 -0.0007 0.0053 -0.0068 131. H16 (S) -0.0064 0.0012 0.0003 0.0006 -0.0004 0.0000 0.0030 -0.0046 132. H16 (px) -0.0005 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0001 -0.0004 133. H16 (py) 0.0003 0.0000 -0.0002 -0.0002 -0.0001 0.0000 0.0002 -0.0003 134. H16 (pz) -0.0003 0.0000 0.0001 -0.0000 -0.0000 0.0001 0.0004 -0.0009 135. O17 (S) 0.0089 0.0058 -0.0048 0.0013 0.0070 -0.0115 -0.0022 0.0058 136. O17 (S) -0.0179 -0.0119 0.0080 -0.0019 -0.0144 0.0229 0.0051 -0.0103 137. O17 (S) -0.0238 -0.0172 0.0143 -0.0057 -0.0154 0.0343 0.0079 -0.0237 138. O17 (px) 0.0267 -0.0064 0.0009 -0.0086 -0.0425 0.0137 0.0024 -0.0039 139. O17 (py) 0.0217 -0.0201 0.0094 -0.0058 0.0183 0.0423 0.0218 -0.0437 140. O17 (pz) 0.0795 0.0078 -0.0323 -0.0399 -0.0072 0.0029 0.0074 -0.0134 141. O17 (px) 0.0178 -0.0014 -0.0028 -0.0095 -0.0246 0.0082 0.0056 -0.0031 142. O17 (py) 0.0155 -0.0132 0.0060 -0.0059 0.0171 0.0281 0.0174 -0.0364 143. O17 (pz) 0.0473 0.0062 -0.0226 -0.0274 -0.0075 0.0026 0.0046 -0.0113 144. O17 (d5) 0.0003 0.0005 -0.0005 -0.0006 -0.0006 -0.0005 -0.0000 -0.0001 145. O17 (d2) 0.0017 -0.0004 0.0005 0.0002 -0.0007 0.0001 -0.0004 0.0008 146. O17 (d3) 0.0041 -0.0003 -0.0005 -0.0009 0.0000 0.0003 -0.0002 0.0000 147. O17 (d4) 0.0004 0.0004 -0.0003 0.0000 0.0004 -0.0012 0.0003 -0.0004 148. O17 (d1) 0.0015 -0.0002 -0.0002 -0.0001 -0.0011 0.0002 0.0002 0.0001 149. O18 (S) 0.0083 0.0005 0.0114 0.0023 -0.0129 0.0005 -0.0022 0.0055 150. O18 (S) -0.0339 -0.0013 -0.0213 -0.0037 0.0235 -0.0007 0.0052 -0.0134 151. O18 (S) -0.0398 -0.0016 -0.0199 -0.0049 0.0224 0.0015 0.0016 -0.0106 152. O18 (px) 0.0324 -0.0219 0.0268 0.0042 -0.0014 0.0074 -0.0075 0.0146 153. O18 (py) -0.0073 -0.0083 0.0063 -0.0393 -0.0024 0.0701 0.0229 -0.0440 154. O18 (pz) 0.1538 -0.0345 0.0222 -0.0011 0.0310 0.0078 0.0145 -0.0272 155. O18 (px) 0.0186 -0.0144 0.0146 0.0032 0.0028 0.0043 -0.0033 0.0069 156. O18 (py) -0.0055 -0.0062 0.0047 -0.0268 -0.0024 0.0479 0.0165 -0.0355 157. O18 (pz) 0.0934 -0.0230 0.0176 0.0002 0.0190 0.0065 0.0094 -0.0194 158. O18 (d5) 0.0057 -0.0012 0.0010 0.0001 0.0007 -0.0001 -0.0003 0.0002 159. O18 (d2) -0.0059 0.0008 0.0000 0.0001 -0.0012 0.0002 -0.0003 0.0007 160. O18 (d3) -0.0007 0.0001 0.0001 -0.0005 -0.0001 0.0008 -0.0003 0.0004 161. O18 (d4) -0.0020 0.0007 -0.0012 -0.0002 0.0004 0.0000 0.0003 -0.0009 162. O18 (d1) 0.0010 -0.0001 -0.0000 0.0009 0.0001 -0.0015 0.0007 -0.0006 AO 17 18 19 20 21 22 23 24 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0145 -0.0241 0.0581 0.0403 -0.0023 0.0070 0.0066 0.0008 2. C 1 (S) -0.0120 0.0502 -0.1336 -0.0963 0.0142 -0.0244 -0.0242 -0.0008 3. C 1 (S) -0.0036 0.0685 -0.1219 -0.0646 0.0256 -0.0317 -0.0126 -0.0011 4. C 1 (px) -0.0731 -0.0211 0.0953 0.0838 0.0151 0.0661 0.0384 -0.0006 5. C 1 (py) 0.1003 0.0758 -0.1654 -0.1438 0.0364 -0.0821 -0.0772 0.0025 6. C 1 (pz) 0.0708 0.0675 -0.1441 -0.0600 0.0182 -0.0810 -0.0357 -0.0091 7. C 1 (px) 0.0084 -0.0120 0.0379 0.0100 -0.0089 0.0029 -0.0031 -0.0030 8. C 1 (py) -0.0466 0.0122 -0.0109 -0.0034 -0.0073 0.0087 0.0107 0.0010 9. C 1 (pz) -0.0193 0.0053 -0.0298 -0.0012 -0.0021 -0.0011 0.0049 -0.0039 10. C 1 (d5) 0.0063 0.0036 -0.0131 0.0113 0.0042 -0.0055 0.0028 0.0012 11. C 1 (d2) -0.0040 0.0060 0.0083 -0.0050 0.0025 0.0021 -0.0008 -0.0007 12. C 1 (d3) 0.0198 0.0106 -0.0087 -0.0016 0.0078 -0.0065 -0.0019 0.0001 13. C 1 (d4) -0.0084 -0.0150 -0.0044 0.0065 -0.0068 -0.0009 0.0046 0.0002 14. C 1 (d1) -0.0319 0.0035 0.0166 0.0164 -0.0043 0.0104 0.0120 0.0002 15. C 2 (S) -0.1607 0.0006 -0.0023 0.0031 0.0099 0.0108 0.0137 0.0010 16. C 2 (S) 0.2085 -0.0011 0.0068 -0.0034 -0.0085 -0.0010 -0.0068 -0.0007 17. C 2 (S) 0.2655 -0.0137 -0.0422 -0.0909 -0.0057 -0.0504 -0.0704 -0.0015 18. C 2 (px) -0.0137 0.4027 0.0094 -0.0057 0.1780 0.0011 0.0113 -0.0033 19. C 2 (py) -0.0422 0.0094 0.3893 -0.0048 -0.0087 0.1717 0.0144 -0.0066 20. C 2 (pz) -0.0909 -0.0057 -0.0048 0.3929 0.0073 0.0154 0.1801 0.0095 21. C 2 (px) -0.0057 0.1780 -0.0087 0.0073 0.0901 -0.0053 0.0071 -0.0002 22. C 2 (py) -0.0504 0.0011 0.1717 0.0154 -0.0053 0.0900 0.0213 -0.0022 23. C 2 (pz) -0.0704 0.0113 0.0144 0.1801 0.0071 0.0213 0.0923 0.0037 24. C 2 (d5) -0.0015 -0.0033 -0.0066 0.0095 -0.0002 -0.0022 0.0037 0.0010 25. C 2 (d2) 0.0022 -0.0077 0.0064 -0.0029 -0.0031 0.0020 -0.0016 0.0000 26. C 2 (d3) 0.0019 0.0063 -0.0065 -0.0138 0.0015 -0.0028 -0.0051 -0.0003 27. C 2 (d4) 0.0002 -0.0069 0.0103 -0.0011 -0.0025 0.0047 0.0000 -0.0002 28. C 2 (d1) -0.0031 0.0088 0.0116 0.0069 0.0039 0.0047 0.0040 0.0003 29. C 3 (S) -0.0035 -0.0012 -0.0050 0.0030 -0.0035 -0.0018 0.0038 0.0003 30. C 3 (S) 0.0092 0.0080 0.0196 -0.0092 0.0017 0.0041 -0.0057 -0.0010 31. C 3 (S) 0.0161 -0.0190 0.0092 -0.0038 -0.0137 0.0022 -0.0062 0.0001 32. C 3 (px) 0.0031 0.0058 0.0116 0.0014 0.0023 -0.0021 0.0031 0.0004 33. C 3 (py) 0.0320 0.0096 0.0129 -0.0160 -0.0062 -0.0087 -0.0263 -0.0012 34. C 3 (pz) 0.0005 0.0141 0.0120 -0.0233 0.0061 -0.0177 -0.0168 -0.0004 35. C 3 (px) 0.0039 0.0055 0.0001 0.0035 0.0032 -0.0045 -0.0020 0.0003 36. C 3 (py) 0.0154 -0.0094 -0.0029 0.0091 -0.0089 -0.0082 -0.0045 0.0002 37. C 3 (pz) -0.0118 0.0161 0.0226 -0.0112 0.0068 0.0030 -0.0040 -0.0006 38. C 3 (d5) 0.0048 0.0021 -0.0010 -0.0007 0.0014 -0.0024 -0.0012 0.0001 39. C 3 (d2) -0.0019 -0.0000 0.0005 -0.0005 -0.0010 0.0011 -0.0006 -0.0002 40. C 3 (d3) 0.0043 0.0002 -0.0027 -0.0017 0.0010 -0.0023 -0.0020 0.0001 41. C 3 (d4) 0.0002 0.0009 0.0017 0.0006 0.0000 0.0009 -0.0004 -0.0001 42. C 3 (d1) -0.0052 -0.0012 0.0032 0.0024 -0.0032 0.0018 0.0032 -0.0001 43. C 4 (S) -0.0048 0.0504 -0.0206 0.0221 0.0163 -0.0048 0.0085 0.0025 44. C 4 (S) 0.0308 -0.1070 0.0406 -0.0497 -0.0475 0.0119 -0.0264 -0.0039 45. C 4 (S) 0.0066 -0.0888 0.0471 -0.0204 -0.0354 0.0219 -0.0078 -0.0024 46. C 4 (px) 0.0940 -0.2330 0.0974 -0.0956 -0.1048 0.0378 -0.0604 0.0016 47. C 4 (py) -0.0277 0.1125 -0.0461 0.0501 0.0494 -0.0228 0.0085 0.0004 48. C 4 (pz) 0.0400 -0.0914 0.0467 -0.0393 -0.0623 0.0195 -0.0111 -0.0103 49. C 4 (px) 0.0270 -0.0908 0.0539 -0.0328 -0.0387 0.0222 -0.0188 0.0002 50. C 4 (py) -0.0005 0.0646 -0.0304 0.0091 0.0257 -0.0193 -0.0038 -0.0002 51. C 4 (pz) 0.0157 -0.0429 0.0134 -0.0123 -0.0256 0.0053 -0.0043 -0.0037 52. C 4 (d5) -0.0070 0.0005 -0.0022 0.0104 0.0006 0.0000 0.0056 0.0002 53. C 4 (d2) 0.0040 -0.0101 0.0080 0.0080 -0.0051 0.0043 0.0035 0.0005 54. C 4 (d3) -0.0041 0.0084 0.0038 -0.0052 0.0039 0.0018 -0.0004 -0.0004 55. C 4 (d4) 0.0076 0.0005 0.0131 -0.0072 -0.0018 0.0055 -0.0028 -0.0005 56. C 4 (d1) -0.0081 0.0105 0.0063 0.0067 0.0049 0.0031 0.0035 0.0001 57. C 5 (S) -0.0007 -0.0033 0.0005 -0.0014 -0.0000 0.0013 0.0011 0.0001 58. C 5 (S) -0.0034 0.0033 -0.0051 0.0038 0.0042 0.0013 -0.0017 0.0000 59. C 5 (S) -0.0057 0.0201 0.0020 0.0073 0.0142 0.0060 -0.0054 0.0002 60. C 5 (px) 0.0150 0.0093 -0.0020 0.0030 -0.0004 -0.0018 -0.0110 -0.0014 61. C 5 (py) -0.0157 0.0077 -0.0040 0.0082 0.0150 -0.0067 0.0035 0.0005 62. C 5 (pz) -0.0171 -0.0025 0.0002 0.0018 0.0096 0.0095 0.0032 -0.0000 63. C 5 (px) 0.0049 0.0231 0.0073 -0.0023 0.0108 0.0020 -0.0061 -0.0014 64. C 5 (py) 0.0027 0.0024 -0.0079 -0.0019 0.0071 -0.0067 -0.0036 0.0005 65. C 5 (pz) -0.0051 0.0035 0.0039 -0.0111 0.0042 0.0053 -0.0057 -0.0009 66. C 5 (d5) 0.0010 -0.0003 -0.0001 -0.0017 -0.0004 -0.0010 -0.0012 -0.0001 67. C 5 (d2) 0.0042 -0.0001 0.0012 -0.0023 -0.0015 -0.0004 -0.0026 -0.0001 68. C 5 (d3) -0.0000 0.0016 -0.0003 0.0005 0.0008 -0.0005 0.0001 0.0001 69. C 5 (d4) -0.0011 0.0011 0.0010 -0.0005 0.0010 0.0001 -0.0001 -0.0001 70. C 5 (d1) -0.0033 0.0020 0.0002 0.0013 0.0018 -0.0004 0.0011 0.0000 71. C 6 (S) 0.0052 -0.0083 -0.0028 -0.0069 -0.0035 -0.0014 -0.0072 -0.0008 72. C 6 (S) -0.0252 0.0203 0.0052 0.0213 0.0114 0.0106 0.0193 0.0013 73. C 6 (S) -0.0361 0.0286 0.0182 0.0192 0.0118 0.0105 0.0199 0.0000 74. C 6 (px) -0.0876 0.0368 -0.0000 0.0294 0.0431 0.0007 0.0340 0.0009 75. C 6 (py) 0.0187 0.0115 0.0015 0.0055 -0.0043 0.0078 0.0032 0.0021 76. C 6 (pz) -0.0053 0.0326 -0.0035 0.0134 0.0229 -0.0071 0.0026 0.0017 77. C 6 (px) -0.0404 0.0158 -0.0019 0.0127 0.0178 -0.0027 0.0143 0.0006 78. C 6 (py) 0.0098 0.0090 -0.0039 0.0156 0.0032 0.0028 0.0053 0.0017 79. C 6 (pz) -0.0078 0.0316 0.0048 0.0078 0.0171 -0.0018 0.0052 0.0007 80. C 6 (d5) -0.0023 0.0005 0.0008 0.0001 0.0004 0.0007 0.0013 -0.0004 81. C 6 (d2) 0.0051 -0.0073 0.0021 -0.0039 -0.0042 0.0007 -0.0027 0.0000 82. C 6 (d3) -0.0015 0.0037 -0.0021 0.0003 0.0018 -0.0013 0.0008 -0.0002 83. C 6 (d4) 0.0020 -0.0080 0.0036 -0.0041 -0.0037 0.0018 -0.0012 -0.0000 84. C 6 (d1) -0.0015 0.0005 -0.0006 0.0009 0.0017 -0.0008 0.0001 0.0003 85. H 7 (S) 0.0635 0.2529 0.2504 -0.0039 0.0981 0.1052 0.0161 -0.0067 86. H 7 (S) -0.0151 0.0838 0.1066 0.0019 0.0252 0.0425 0.0111 -0.0032 87. H 7 (px) -0.0081 -0.0047 -0.0128 -0.0004 -0.0014 -0.0054 -0.0005 0.0002 88. H 7 (py) -0.0061 -0.0125 -0.0026 -0.0013 -0.0049 -0.0010 -0.0010 0.0002 89. H 7 (pz) -0.0008 -0.0002 -0.0012 0.0116 0.0004 -0.0001 0.0051 0.0003 90. H 8 (S) -0.0125 0.0486 -0.0118 -0.0124 0.0086 -0.0078 0.0051 -0.0103 91. H 8 (S) -0.0070 0.0501 -0.0109 -0.0199 0.0181 -0.0062 -0.0017 -0.0047 92. H 8 (px) 0.0020 -0.0070 0.0019 -0.0016 -0.0038 0.0007 -0.0010 -0.0004 93. H 8 (py) -0.0010 0.0023 -0.0015 0.0016 0.0015 -0.0005 0.0002 0.0003 94. H 8 (pz) 0.0010 -0.0030 0.0006 -0.0016 -0.0011 0.0004 -0.0009 0.0003 95. H 9 (S) 0.0312 0.0175 0.0074 -0.0197 0.0067 -0.0262 -0.0232 -0.0002 96. H 9 (S) 0.0227 0.0076 -0.0144 -0.0053 0.0059 -0.0216 -0.0109 0.0006 97. H 9 (px) -0.0001 -0.0006 -0.0010 0.0031 -0.0000 -0.0001 0.0016 0.0001 98. H 9 (py) 0.0010 -0.0013 -0.0015 0.0032 -0.0006 -0.0001 0.0010 0.0001 99. H 9 (pz) -0.0009 -0.0009 -0.0017 0.0015 -0.0002 0.0006 0.0014 0.0001 100. H10 (S) -0.0302 -0.0021 -0.0026 0.0057 0.0130 0.0065 0.0134 0.0010 101. H10 (S) -0.0185 0.0049 0.0011 0.0055 0.0100 0.0032 0.0109 0.0002 102. H10 (px) -0.0006 -0.0003 -0.0005 0.0002 0.0005 0.0001 0.0000 0.0000 103. H10 (py) -0.0005 0.0001 -0.0002 0.0007 0.0003 -0.0002 0.0004 0.0000 104. H10 (pz) 0.0005 -0.0002 -0.0003 0.0003 -0.0002 -0.0001 -0.0002 -0.0000 105. H11 (S) 0.0349 -0.0595 -0.1063 0.3322 -0.0161 -0.0343 0.1412 0.0114 106. H11 (S) -0.0210 -0.0292 -0.0421 0.1383 -0.0063 -0.0111 0.0577 0.0062 107. H11 (px) 0.0016 0.0117 0.0005 0.0022 0.0050 0.0001 0.0014 -0.0001 108. H11 (py) 0.0007 0.0000 0.0098 0.0063 -0.0004 0.0047 0.0034 -0.0001 109. H11 (pz) -0.0092 0.0031 0.0072 -0.0136 0.0013 0.0028 -0.0055 -0.0004 110. H12 (S) -0.0364 -0.0099 0.0000 0.0176 0.0007 0.0117 0.0258 0.0005 111. H12 (S) -0.0196 -0.0118 -0.0067 0.0181 -0.0038 0.0015 0.0154 0.0006 112. H12 (px) -0.0000 0.0003 -0.0002 -0.0002 0.0003 -0.0002 0.0002 0.0000 113. H12 (py) -0.0005 0.0001 0.0001 0.0003 0.0004 0.0002 0.0005 0.0000 114. H12 (pz) 0.0003 0.0004 0.0002 -0.0009 0.0001 -0.0008 -0.0007 -0.0000 115. H13 (S) -0.0050 0.0128 -0.0379 0.0267 0.0165 -0.0221 -0.0085 0.0040 116. H13 (S) -0.0077 0.0041 -0.0398 0.0341 0.0090 -0.0173 0.0056 0.0033 117. H13 (px) 0.0022 -0.0061 0.0030 -0.0026 -0.0030 0.0013 -0.0014 0.0000 118. H13 (py) -0.0014 0.0026 -0.0016 0.0017 0.0007 -0.0002 0.0016 -0.0001 119. H13 (pz) 0.0011 -0.0017 0.0018 -0.0017 -0.0012 0.0006 -0.0011 -0.0003 120. H14 (S) 0.0156 0.0019 0.0021 -0.0071 -0.0094 -0.0035 -0.0041 0.0001 121. H14 (S) 0.0137 0.0092 0.0026 -0.0119 0.0001 -0.0048 -0.0070 -0.0002 122. H14 (px) 0.0012 -0.0001 -0.0007 -0.0001 -0.0005 -0.0004 -0.0006 -0.0000 123. H14 (py) 0.0000 0.0003 -0.0002 -0.0001 0.0001 -0.0003 -0.0000 -0.0000 124. H14 (pz) 0.0002 -0.0002 0.0001 -0.0003 -0.0003 0.0003 0.0001 -0.0000 125. H15 (S) 0.0691 -0.0421 0.0092 -0.0252 -0.0443 0.0117 -0.0212 0.0002 126. H15 (S) 0.0395 -0.0392 0.0110 -0.0278 -0.0300 0.0056 -0.0185 -0.0004 127. H15 (px) 0.0006 0.0007 0.0005 0.0005 -0.0003 0.0008 0.0005 0.0000 128. H15 (py) -0.0012 0.0010 0.0004 0.0006 0.0009 0.0000 0.0005 0.0000 129. H15 (pz) 0.0018 0.0004 0.0002 0.0003 -0.0003 0.0002 -0.0003 0.0001 130. H16 (S) -0.0615 0.0174 0.0032 0.0165 0.0186 0.0088 0.0278 -0.0011 131. H16 (S) -0.0242 0.0207 -0.0043 0.0119 0.0146 -0.0004 0.0136 -0.0007 132. H16 (px) -0.0002 0.0016 -0.0007 0.0002 0.0011 -0.0007 -0.0000 0.0000 133. H16 (py) -0.0003 0.0002 0.0004 -0.0003 -0.0002 0.0006 0.0001 0.0000 134. H16 (pz) -0.0040 0.0018 0.0001 0.0023 0.0018 0.0004 0.0021 0.0001 135. O17 (S) -0.0054 0.0007 -0.0111 -0.0039 0.0044 0.0058 0.0006 0.0002 136. O17 (S) 0.0059 -0.0033 0.0237 0.0115 0.0005 -0.0033 -0.0024 0.0000 137. O17 (S) -0.0166 -0.0083 0.0657 0.0177 -0.0058 0.0106 0.0006 -0.0005 138. O17 (px) -0.0307 -0.0104 0.0166 -0.0004 -0.0088 0.0132 -0.0103 -0.0027 139. O17 (py) -0.1519 -0.0155 0.0914 0.0607 -0.0516 0.0679 0.0771 -0.0018 140. O17 (pz) -0.0672 -0.0111 0.0393 0.0013 -0.0294 0.0432 0.0030 -0.0054 141. O17 (px) -0.0207 -0.0138 0.0087 0.0034 -0.0095 0.0093 -0.0073 -0.0012 142. O17 (py) -0.1093 -0.0157 0.0784 0.0492 -0.0376 0.0527 0.0559 -0.0013 143. O17 (pz) -0.0480 -0.0081 0.0341 -0.0005 -0.0204 0.0334 0.0016 -0.0035 144. O17 (d5) 0.0010 0.0007 0.0003 -0.0005 0.0006 -0.0004 -0.0012 -0.0001 145. O17 (d2) -0.0001 0.0003 -0.0019 -0.0001 0.0002 -0.0007 -0.0001 -0.0001 146. O17 (d3) -0.0015 0.0005 -0.0006 -0.0004 -0.0011 0.0002 0.0001 -0.0003 147. O17 (d4) 0.0023 -0.0001 0.0018 0.0013 0.0013 0.0003 -0.0005 -0.0000 148. O17 (d1) -0.0013 -0.0011 -0.0007 0.0008 -0.0001 0.0005 0.0004 -0.0000 149. O18 (S) -0.0036 0.0088 -0.0037 -0.0071 0.0048 0.0075 0.0017 -0.0009 150. O18 (S) 0.0176 -0.0201 0.0114 0.0168 -0.0201 -0.0207 -0.0013 0.0009 151. O18 (S) 0.0310 -0.0316 0.0046 0.0224 -0.0311 -0.0339 -0.0023 0.0009 152. O18 (px) 0.0774 0.0124 -0.0269 -0.0421 -0.0201 -0.0721 -0.0325 -0.0086 153. O18 (py) -0.2004 -0.0494 0.0391 0.0644 -0.0619 0.0411 0.0485 0.0044 154. O18 (pz) -0.1109 -0.0449 0.0450 0.0106 -0.0184 0.0490 0.0283 -0.0080 155. O18 (px) 0.0428 0.0060 -0.0154 -0.0269 -0.0122 -0.0430 -0.0192 -0.0051 156. O18 (py) -0.1391 -0.0448 0.0367 0.0550 -0.0460 0.0314 0.0367 0.0031 157. O18 (pz) -0.0706 -0.0343 0.0355 0.0043 -0.0147 0.0319 0.0176 -0.0051 158. O18 (d5) -0.0001 0.0000 -0.0014 -0.0002 -0.0003 -0.0013 -0.0001 -0.0004 159. O18 (d2) 0.0049 0.0005 -0.0010 -0.0007 -0.0004 -0.0028 -0.0013 0.0002 160. O18 (d3) -0.0014 0.0004 -0.0011 -0.0008 -0.0003 -0.0003 -0.0003 0.0001 161. O18 (d4) -0.0036 -0.0009 0.0016 0.0010 0.0003 0.0029 0.0012 0.0004 162. O18 (d1) 0.0027 0.0003 0.0025 0.0012 0.0011 0.0008 0.0004 -0.0002 AO 25 26 27 28 29 30 31 32 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0028 -0.0061 0.0036 0.0056 -0.0032 0.0023 0.0143 0.0120 2. C 1 (S) -0.0050 0.0107 -0.0061 -0.0103 0.0038 -0.0064 -0.0176 -0.0319 3. C 1 (S) -0.0045 0.0089 -0.0059 -0.0067 0.0167 -0.0228 -0.0303 -0.0548 4. C 1 (px) -0.0030 -0.0087 0.0096 -0.0037 -0.0073 0.0244 0.0154 0.0390 5. C 1 (py) -0.0071 0.0103 -0.0013 -0.0071 -0.0062 0.0112 0.0072 0.0468 6. C 1 (pz) -0.0002 0.0027 -0.0077 -0.0082 0.0022 -0.0105 -0.0037 -0.0161 7. C 1 (px) 0.0012 -0.0027 0.0017 -0.0001 -0.0102 0.0095 0.0109 0.0018 8. C 1 (py) -0.0027 0.0038 -0.0005 -0.0008 0.0009 -0.0027 -0.0014 0.0173 9. C 1 (pz) -0.0004 -0.0003 -0.0016 -0.0049 0.0060 -0.0064 -0.0005 -0.0067 10. C 1 (d5) -0.0006 -0.0002 -0.0000 0.0003 -0.0015 0.0020 0.0018 0.0039 11. C 1 (d2) 0.0004 -0.0000 -0.0001 0.0004 0.0008 -0.0032 -0.0025 -0.0083 12. C 1 (d3) 0.0000 0.0001 -0.0002 0.0002 0.0004 -0.0012 -0.0006 -0.0050 13. C 1 (d4) -0.0002 -0.0004 0.0005 -0.0008 -0.0023 0.0055 0.0077 0.0175 14. C 1 (d1) -0.0001 0.0002 -0.0007 0.0008 0.0022 -0.0038 -0.0047 -0.0036 15. C 2 (S) -0.0012 -0.0017 -0.0003 0.0031 -0.0018 0.0001 0.0143 0.0027 16. C 2 (S) 0.0016 0.0016 0.0004 -0.0022 0.0021 -0.0084 -0.0055 -0.0092 17. C 2 (S) 0.0022 0.0019 0.0002 -0.0031 -0.0035 0.0092 0.0161 0.0031 18. C 2 (px) -0.0077 0.0063 -0.0069 0.0088 -0.0012 0.0080 -0.0190 0.0058 19. C 2 (py) 0.0064 -0.0065 0.0103 0.0116 -0.0050 0.0196 0.0092 0.0116 20. C 2 (pz) -0.0029 -0.0138 -0.0011 0.0069 0.0030 -0.0092 -0.0038 0.0014 21. C 2 (px) -0.0031 0.0015 -0.0025 0.0039 -0.0035 0.0017 -0.0137 0.0023 22. C 2 (py) 0.0020 -0.0028 0.0047 0.0047 -0.0018 0.0041 0.0022 -0.0021 23. C 2 (pz) -0.0016 -0.0051 0.0000 0.0040 0.0038 -0.0057 -0.0062 0.0031 24. C 2 (d5) 0.0000 -0.0003 -0.0002 0.0003 0.0003 -0.0010 0.0001 0.0004 25. C 2 (d2) 0.0008 -0.0004 0.0002 0.0002 0.0002 -0.0008 0.0002 -0.0011 26. C 2 (d3) -0.0004 0.0012 -0.0001 -0.0002 -0.0000 -0.0002 -0.0012 -0.0003 27. C 2 (d4) 0.0002 -0.0001 0.0011 0.0003 -0.0000 0.0004 0.0001 0.0020 28. C 2 (d1) 0.0002 -0.0002 0.0003 0.0016 -0.0004 0.0013 0.0011 0.0006 29. C 3 (S) 0.0002 -0.0000 -0.0000 -0.0004 2.0572 -0.0892 -0.1318 0.0132 30. C 3 (S) -0.0008 -0.0002 0.0004 0.0013 -0.0892 0.3177 0.1912 -0.0254 31. C 3 (S) 0.0002 -0.0012 0.0001 0.0011 -0.1318 0.1912 0.1410 -0.0339 32. C 3 (px) -0.0011 -0.0003 0.0020 0.0006 0.0132 -0.0254 -0.0339 0.3338 33. C 3 (py) -0.0016 -0.0006 0.0004 0.0012 -0.0003 -0.0018 0.0367 -0.0094 34. C 3 (pz) -0.0001 -0.0002 -0.0008 0.0028 -0.0034 0.0041 -0.0227 0.0504 35. C 3 (px) -0.0007 -0.0003 0.0010 0.0003 0.0110 -0.0180 -0.0200 0.1113 36. C 3 (py) -0.0002 -0.0010 -0.0001 0.0009 -0.0165 0.0135 0.0303 0.0013 37. C 3 (pz) 0.0001 0.0002 -0.0004 0.0016 0.0000 0.0080 -0.0122 0.0306 38. C 3 (d5) -0.0001 -0.0000 0.0001 0.0002 0.0010 -0.0020 0.0001 -0.0031 39. C 3 (d2) 0.0002 -0.0001 -0.0002 0.0000 0.0011 -0.0024 0.0001 -0.0224 40. C 3 (d3) -0.0001 -0.0000 0.0002 -0.0001 0.0017 -0.0026 -0.0028 0.0037 41. C 3 (d4) -0.0002 -0.0001 0.0002 -0.0000 -0.0032 0.0034 0.0018 0.0178 42. C 3 (d1) 0.0002 0.0002 -0.0002 0.0003 0.0006 0.0007 0.0013 0.0097 43. C 4 (S) -0.0043 0.0016 -0.0040 0.0053 -0.0015 0.0018 0.0056 -0.0021 44. C 4 (S) 0.0072 -0.0026 0.0066 -0.0083 0.0030 -0.0059 -0.0078 0.0061 45. C 4 (S) 0.0056 -0.0026 0.0067 -0.0041 0.0024 -0.0058 -0.0099 -0.0010 46. C 4 (px) 0.0088 -0.0062 -0.0008 -0.0066 -0.0019 0.0024 0.0228 -0.0071 47. C 4 (py) -0.0062 -0.0047 -0.0128 -0.0099 -0.0043 0.0111 0.0056 -0.0082 48. C 4 (pz) -0.0083 0.0065 0.0070 -0.0064 -0.0013 0.0056 -0.0089 -0.0088 49. C 4 (px) 0.0038 -0.0029 -0.0000 -0.0024 -0.0021 0.0028 0.0048 -0.0004 50. C 4 (py) -0.0030 -0.0012 -0.0067 -0.0042 -0.0024 0.0053 0.0046 -0.0002 51. C 4 (pz) -0.0032 0.0020 0.0024 -0.0034 -0.0008 0.0018 -0.0036 -0.0041 52. C 4 (d5) -0.0003 -0.0002 0.0001 0.0001 -0.0000 -0.0000 -0.0009 -0.0016 53. C 4 (d2) 0.0006 -0.0006 0.0004 0.0006 0.0001 0.0002 0.0023 -0.0014 54. C 4 (d3) -0.0000 0.0005 0.0005 0.0005 0.0001 0.0001 -0.0021 0.0009 55. C 4 (d4) 0.0001 0.0003 0.0005 0.0004 -0.0000 0.0009 0.0016 -0.0008 56. C 4 (d1) 0.0001 -0.0004 -0.0001 0.0007 0.0003 0.0002 -0.0001 0.0010 57. C 5 (S) 0.0002 0.0001 0.0002 0.0003 0.0110 -0.0202 0.0000 0.0410 58. C 5 (S) -0.0002 -0.0007 -0.0011 -0.0011 -0.0207 0.0291 0.0303 -0.0816 59. C 5 (S) -0.0010 -0.0015 -0.0020 -0.0022 0.0011 0.0271 0.0130 -0.0806 60. C 5 (px) -0.0001 -0.0005 -0.0010 -0.0010 -0.0504 0.1138 0.0858 -0.1527 61. C 5 (py) -0.0006 -0.0009 -0.0025 -0.0013 0.0293 -0.0618 -0.0651 0.1078 62. C 5 (pz) -0.0003 -0.0000 -0.0001 -0.0000 -0.0294 0.0646 0.0462 -0.1228 63. C 5 (px) -0.0009 0.0001 -0.0003 -0.0007 -0.0136 0.0465 0.0259 -0.0768 64. C 5 (py) -0.0007 -0.0007 -0.0017 -0.0014 0.0096 -0.0247 -0.0227 0.0437 65. C 5 (pz) -0.0006 0.0008 0.0005 -0.0000 -0.0076 0.0259 0.0158 -0.0616 66. C 5 (d5) -0.0002 0.0000 -0.0001 -0.0001 0.0012 -0.0018 -0.0014 -0.0009 67. C 5 (d2) 0.0001 0.0000 0.0000 0.0002 -0.0063 0.0113 0.0095 -0.0060 68. C 5 (d3) 0.0002 -0.0000 0.0002 0.0002 0.0045 -0.0079 -0.0044 0.0099 69. C 5 (d4) -0.0001 -0.0000 0.0000 -0.0001 -0.0007 0.0014 0.0007 0.0036 70. C 5 (d1) 0.0001 -0.0000 0.0002 0.0002 0.0054 -0.0095 -0.0080 0.0073 71. C 6 (S) -0.0008 0.0004 -0.0010 -0.0015 -0.0019 0.0028 0.0060 -0.0044 72. C 6 (S) 0.0019 -0.0005 0.0021 0.0035 0.0032 -0.0063 -0.0146 0.0086 73. C 6 (S) 0.0028 -0.0004 0.0011 0.0040 0.0029 -0.0100 -0.0142 0.0220 74. C 6 (px) 0.0039 -0.0004 0.0042 0.0030 0.0044 -0.0090 -0.0461 0.0050 75. C 6 (py) 0.0033 0.0000 0.0035 0.0056 -0.0069 0.0181 0.0429 -0.0282 76. C 6 (pz) 0.0054 -0.0000 0.0035 0.0060 0.0046 -0.0143 -0.0049 0.0203 77. C 6 (px) 0.0021 -0.0006 0.0012 0.0014 0.0043 -0.0101 -0.0186 0.0095 78. C 6 (py) 0.0011 -0.0009 0.0009 0.0019 -0.0062 0.0132 0.0209 -0.0158 79. C 6 (pz) 0.0027 0.0003 0.0013 0.0037 0.0040 -0.0111 -0.0069 0.0208 80. C 6 (d5) -0.0003 0.0004 0.0005 0.0001 -0.0004 0.0004 -0.0017 -0.0019 81. C 6 (d2) 0.0005 -0.0000 0.0004 0.0002 -0.0005 0.0019 0.0038 -0.0016 82. C 6 (d3) 0.0000 0.0002 0.0003 -0.0000 0.0007 -0.0022 -0.0029 0.0042 83. C 6 (d4) 0.0002 0.0001 0.0003 0.0001 0.0010 -0.0016 -0.0008 0.0023 84. C 6 (d1) 0.0004 -0.0004 -0.0000 -0.0001 0.0018 -0.0049 -0.0043 0.0066 85. H 7 (S) 0.0003 0.0012 0.0028 0.0127 -0.0030 0.0141 -0.0084 0.0099 86. H 7 (S) 0.0005 0.0009 0.0013 0.0061 0.0013 0.0043 -0.0032 0.0021 87. H 7 (px) -0.0002 0.0001 -0.0002 -0.0004 0.0001 -0.0005 -0.0000 -0.0010 88. H 7 (py) 0.0002 -0.0002 0.0002 -0.0002 -0.0005 0.0007 0.0015 0.0012 89. H 7 (pz) -0.0001 -0.0004 -0.0001 0.0002 -0.0001 0.0001 0.0003 0.0009 90. H 8 (S) -0.0084 0.0066 0.0055 -0.0072 0.0010 0.0021 -0.0253 0.0003 91. H 8 (S) -0.0049 0.0044 0.0016 -0.0020 -0.0005 0.0022 -0.0148 0.0001 92. H 8 (px) -0.0000 -0.0000 0.0003 -0.0006 0.0001 -0.0000 -0.0002 -0.0003 93. H 8 (py) -0.0000 -0.0003 -0.0005 -0.0002 0.0001 0.0002 0.0005 -0.0003 94. H 8 (pz) 0.0001 -0.0000 -0.0002 0.0004 -0.0002 0.0001 0.0010 -0.0003 95. H 9 (S) -0.0013 -0.0007 0.0000 0.0032 -0.0709 0.1426 0.0786 0.0477 96. H 9 (S) -0.0009 -0.0002 0.0003 0.0008 -0.0003 0.0082 0.0014 0.0219 97. H 9 (px) -0.0000 -0.0001 0.0000 -0.0000 0.0010 -0.0020 -0.0013 0.0077 98. H 9 (py) -0.0001 -0.0001 0.0000 -0.0001 0.0055 -0.0078 -0.0033 -0.0016 99. H 9 (pz) 0.0001 0.0000 -0.0000 -0.0002 0.0104 -0.0161 -0.0095 -0.0019 100. H10 (S) -0.0006 -0.0001 -0.0002 -0.0004 0.0124 -0.0381 -0.0325 0.0238 101. H10 (S) -0.0006 0.0002 0.0002 -0.0003 0.0102 -0.0224 -0.0241 0.0322 102. H10 (px) -0.0000 -0.0001 -0.0001 -0.0000 -0.0012 0.0016 0.0014 -0.0048 103. H10 (py) -0.0000 -0.0000 -0.0001 -0.0000 0.0004 -0.0009 -0.0013 0.0024 104. H10 (pz) -0.0000 -0.0000 -0.0000 -0.0000 -0.0005 0.0020 0.0014 -0.0023 105. H11 (S) -0.0019 -0.0105 -0.0031 0.0007 0.0046 -0.0175 -0.0055 -0.0045 106. H11 (S) -0.0005 -0.0052 -0.0018 0.0006 -0.0003 -0.0071 -0.0016 -0.0019 107. H11 (px) -0.0002 0.0001 -0.0002 0.0003 0.0004 -0.0004 -0.0008 0.0003 108. H11 (py) 0.0001 -0.0003 0.0002 0.0003 0.0008 -0.0011 -0.0008 -0.0011 109. H11 (pz) 0.0001 0.0003 0.0001 0.0002 -0.0000 0.0010 0.0006 0.0007 110. H12 (S) 0.0015 0.0003 -0.0012 0.0001 -0.0753 0.1548 0.0669 -0.0589 111. H12 (S) 0.0009 -0.0001 -0.0011 -0.0000 -0.0101 0.0246 0.0055 -0.0164 112. H12 (px) -0.0000 0.0000 0.0000 0.0000 -0.0021 0.0025 0.0006 0.0067 113. H12 (py) 0.0000 -0.0000 -0.0000 0.0000 -0.0119 0.0177 0.0094 -0.0047 114. H12 (pz) -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0002 -0.0007 0.0028 115. H13 (S) 0.0039 -0.0092 -0.0100 -0.0106 -0.0009 0.0012 0.0072 -0.0004 116. H13 (S) 0.0005 -0.0040 -0.0053 -0.0039 0.0004 -0.0013 0.0023 -0.0005 117. H13 (px) 0.0002 -0.0000 0.0001 0.0001 -0.0000 -0.0000 0.0008 -0.0002 118. H13 (py) -0.0005 0.0005 0.0001 0.0005 -0.0002 0.0001 -0.0004 -0.0004 119. H13 (pz) -0.0001 -0.0001 -0.0000 -0.0006 -0.0001 0.0004 -0.0002 -0.0005 120. H14 (S) 0.0007 0.0005 0.0018 0.0014 0.0080 -0.0293 -0.0069 0.0350 121. H14 (S) 0.0003 0.0007 0.0016 0.0015 0.0067 -0.0146 -0.0061 0.0276 122. H14 (px) 0.0000 -0.0000 -0.0000 -0.0000 -0.0013 0.0025 0.0025 -0.0041 123. H14 (py) -0.0000 -0.0000 -0.0000 -0.0001 0.0006 -0.0020 -0.0017 0.0029 124. H14 (pz) -0.0000 0.0000 0.0001 0.0000 -0.0004 0.0002 0.0010 -0.0031 125. H15 (S) -0.0013 0.0003 -0.0008 0.0001 -0.0095 0.0229 0.0547 -0.0311 126. H15 (S) 0.0001 0.0003 -0.0000 -0.0004 -0.0063 0.0160 0.0327 -0.0245 127. H15 (px) -0.0000 -0.0000 0.0001 0.0001 -0.0001 0.0001 0.0006 -0.0006 128. H15 (py) 0.0001 0.0000 0.0002 0.0002 0.0002 -0.0004 -0.0004 -0.0002 129. H15 (pz) 0.0001 -0.0000 0.0001 0.0002 -0.0001 0.0001 0.0013 -0.0001 130. H16 (S) -0.0025 0.0005 0.0005 -0.0017 0.0032 -0.0028 -0.0398 0.0014 131. H16 (S) -0.0024 0.0009 0.0001 -0.0009 0.0031 -0.0060 -0.0225 0.0028 132. H16 (px) 0.0001 0.0001 0.0001 0.0001 -0.0003 0.0000 0.0001 0.0004 133. H16 (py) 0.0001 0.0000 0.0001 0.0002 -0.0000 0.0007 0.0009 -0.0013 134. H16 (pz) 0.0001 -0.0001 0.0001 0.0001 0.0003 -0.0006 -0.0024 0.0008 135. O17 (S) -0.0008 -0.0008 0.0017 -0.0002 0.0047 -0.0059 0.0328 -0.0314 136. O17 (S) 0.0011 0.0008 -0.0020 0.0001 -0.0049 0.0011 -0.0511 0.0684 137. O17 (S) 0.0011 0.0004 -0.0007 0.0009 0.0015 -0.0159 -0.0676 0.0582 138. O17 (px) 0.0026 -0.0008 -0.0036 -0.0010 0.0522 -0.1121 -0.0918 -0.2714 139. O17 (py) 0.0035 0.0027 -0.0059 0.0061 -0.0046 0.0128 0.0345 0.0140 140. O17 (pz) -0.0002 -0.0009 -0.0006 -0.0025 -0.0285 0.0678 0.0346 0.1550 141. O17 (px) 0.0009 -0.0007 -0.0012 -0.0010 0.0268 -0.0573 -0.0461 -0.1471 142. O17 (py) 0.0022 0.0009 -0.0026 0.0044 -0.0092 0.0193 0.0335 0.0369 143. O17 (pz) 0.0002 -0.0005 -0.0004 -0.0011 -0.0199 0.0437 0.0222 0.0829 144. O17 (d5) -0.0001 -0.0001 0.0001 -0.0000 0.0009 -0.0011 -0.0013 0.0027 145. O17 (d2) 0.0000 0.0000 -0.0001 -0.0001 0.0044 -0.0070 -0.0040 -0.0097 146. O17 (d3) 0.0000 0.0000 -0.0002 -0.0001 -0.0007 0.0014 0.0016 0.0031 147. O17 (d4) -0.0001 -0.0003 0.0004 -0.0001 -0.0032 0.0052 0.0030 0.0029 148. O17 (d1) 0.0001 -0.0000 -0.0001 -0.0002 0.0006 -0.0017 -0.0030 -0.0055 149. O18 (S) 0.0011 -0.0003 -0.0010 0.0018 0.0009 -0.0028 -0.0019 -0.0062 150. O18 (S) -0.0009 0.0003 0.0010 -0.0018 -0.0029 0.0036 0.0077 0.0110 151. O18 (S) 0.0009 -0.0003 -0.0006 -0.0005 0.0019 -0.0022 0.0099 0.0164 152. O18 (px) 0.0059 -0.0000 -0.0062 0.0012 0.0064 -0.0273 -0.0038 -0.0418 153. O18 (py) -0.0037 0.0039 -0.0016 -0.0009 0.0092 -0.0270 -0.0246 -0.0546 154. O18 (pz) -0.0006 -0.0038 0.0038 -0.0097 -0.0010 0.0050 0.0086 0.0091 155. O18 (px) 0.0031 0.0003 -0.0033 -0.0000 0.0049 -0.0181 -0.0045 -0.0288 156. O18 (py) -0.0019 0.0015 -0.0008 -0.0003 0.0075 -0.0206 -0.0181 -0.0473 157. O18 (pz) 0.0003 -0.0026 0.0024 -0.0053 -0.0005 0.0023 0.0056 0.0061 158. O18 (d5) 0.0001 -0.0001 -0.0001 -0.0003 0.0001 -0.0004 0.0002 -0.0005 159. O18 (d2) 0.0002 0.0001 -0.0002 0.0005 0.0003 -0.0009 -0.0003 -0.0008 160. O18 (d3) -0.0001 0.0002 -0.0000 -0.0001 0.0001 -0.0004 -0.0004 -0.0008 161. O18 (d4) -0.0002 0.0001 0.0002 -0.0001 -0.0003 0.0011 0.0001 0.0015 162. O18 (d1) 0.0002 -0.0003 0.0001 0.0002 -0.0001 0.0007 0.0006 0.0012 AO 33 34 35 36 37 38 39 40 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0077 -0.0031 0.0137 0.0185 -0.0002 0.0005 -0.0018 0.0006 2. C 1 (S) -0.0250 0.0031 -0.0281 -0.0295 0.0013 -0.0014 0.0045 -0.0020 3. C 1 (S) -0.0621 -0.0014 -0.0278 -0.0371 0.0041 -0.0027 0.0052 -0.0012 4. C 1 (px) 0.0269 -0.0206 0.0179 0.0020 -0.0158 0.0017 -0.0027 0.0038 5. C 1 (py) 0.0190 -0.0149 0.0286 0.0055 -0.0145 0.0039 -0.0084 0.0049 6. C 1 (pz) -0.0014 -0.0165 -0.0022 0.0069 -0.0123 -0.0045 0.0031 0.0005 7. C 1 (px) 0.0210 -0.0084 0.0050 0.0123 -0.0069 0.0004 -0.0007 0.0005 8. C 1 (py) -0.0059 -0.0169 0.0045 -0.0031 -0.0035 -0.0015 -0.0019 -0.0017 9. C 1 (pz) -0.0019 -0.0261 -0.0054 -0.0010 -0.0117 -0.0035 0.0024 -0.0011 10. C 1 (d5) -0.0007 -0.0028 0.0042 0.0007 -0.0008 -0.0002 0.0001 0.0004 11. C 1 (d2) -0.0026 0.0057 -0.0057 -0.0015 0.0010 0.0013 -0.0004 -0.0002 12. C 1 (d3) -0.0024 0.0036 -0.0045 -0.0010 -0.0008 0.0018 -0.0006 0.0003 13. C 1 (d4) 0.0025 -0.0085 0.0019 0.0038 -0.0048 0.0005 -0.0021 -0.0006 14. C 1 (d1) 0.0013 0.0045 -0.0021 -0.0005 0.0036 -0.0005 0.0001 -0.0009 15. C 2 (S) 0.0018 0.0042 0.0038 0.0106 0.0010 -0.0002 -0.0003 -0.0007 16. C 2 (S) -0.0137 -0.0173 -0.0040 -0.0054 -0.0080 -0.0004 -0.0002 0.0012 17. C 2 (S) 0.0320 0.0005 0.0039 0.0154 -0.0118 0.0048 -0.0019 0.0043 18. C 2 (px) 0.0096 0.0141 0.0055 -0.0094 0.0161 0.0021 -0.0000 0.0002 19. C 2 (py) 0.0129 0.0120 0.0001 -0.0029 0.0226 -0.0010 0.0005 -0.0027 20. C 2 (pz) -0.0160 -0.0233 0.0035 0.0091 -0.0112 -0.0007 -0.0005 -0.0017 21. C 2 (px) -0.0062 0.0061 0.0032 -0.0089 0.0068 0.0014 -0.0010 0.0010 22. C 2 (py) -0.0087 -0.0177 -0.0045 -0.0082 0.0030 -0.0024 0.0011 -0.0023 23. C 2 (pz) -0.0263 -0.0168 -0.0020 -0.0045 -0.0040 -0.0012 -0.0006 -0.0020 24. C 2 (d5) -0.0012 -0.0004 0.0003 0.0002 -0.0006 0.0001 -0.0002 0.0001 25. C 2 (d2) -0.0016 -0.0001 -0.0007 -0.0002 0.0001 -0.0001 0.0002 -0.0001 26. C 2 (d3) -0.0006 -0.0002 -0.0003 -0.0010 0.0002 -0.0000 -0.0001 -0.0000 27. C 2 (d4) 0.0004 -0.0008 0.0010 -0.0001 -0.0004 0.0001 -0.0002 0.0002 28. C 2 (d1) 0.0012 0.0028 0.0003 0.0009 0.0016 0.0002 0.0000 -0.0001 29. C 3 (S) -0.0003 -0.0034 0.0110 -0.0165 0.0000 0.0010 0.0011 0.0017 30. C 3 (S) -0.0018 0.0041 -0.0180 0.0135 0.0080 -0.0020 -0.0024 -0.0026 31. C 3 (S) 0.0367 -0.0227 -0.0200 0.0303 -0.0122 0.0001 0.0001 -0.0028 32. C 3 (px) -0.0094 0.0504 0.1113 0.0013 0.0306 -0.0031 -0.0224 0.0037 33. C 3 (py) 0.4297 0.0070 0.0095 0.1698 -0.0190 0.0088 0.0032 -0.0003 34. C 3 (pz) 0.0070 0.3941 0.0248 -0.0146 0.1455 0.0113 0.0085 0.0126 35. C 3 (px) 0.0095 0.0248 0.0476 0.0037 0.0142 -0.0018 -0.0049 0.0023 36. C 3 (py) 0.1698 -0.0146 0.0037 0.0732 -0.0150 0.0028 0.0001 -0.0008 37. C 3 (pz) -0.0190 0.1455 0.0142 -0.0150 0.0606 0.0015 0.0026 0.0041 38. C 3 (d5) 0.0088 0.0113 -0.0018 0.0028 0.0015 0.0023 0.0003 0.0003 39. C 3 (d2) 0.0032 0.0085 -0.0049 0.0001 0.0026 0.0003 0.0035 0.0000 40. C 3 (d3) -0.0003 0.0126 0.0023 -0.0008 0.0041 0.0003 0.0000 0.0010 41. C 3 (d4) 0.0143 -0.0113 0.0076 0.0067 -0.0036 -0.0012 -0.0013 0.0003 42. C 3 (d1) -0.0044 0.0047 0.0012 -0.0007 0.0022 0.0002 -0.0003 -0.0004 43. C 4 (S) 0.0039 -0.0014 -0.0011 0.0056 -0.0021 0.0002 -0.0002 -0.0004 44. C 4 (S) -0.0081 0.0018 0.0022 -0.0080 0.0020 -0.0000 0.0008 0.0008 45. C 4 (S) -0.0179 0.0170 0.0017 -0.0119 0.0060 0.0006 0.0022 0.0020 46. C 4 (px) 0.0029 -0.0058 -0.0100 0.0061 -0.0025 -0.0020 -0.0001 -0.0012 47. C 4 (py) 0.0128 -0.0065 -0.0068 0.0020 0.0017 0.0007 -0.0007 -0.0013 48. C 4 (pz) 0.0015 -0.0087 -0.0021 -0.0056 -0.0020 -0.0007 -0.0004 -0.0001 49. C 4 (px) -0.0128 -0.0038 -0.0039 -0.0034 0.0024 -0.0023 -0.0008 -0.0010 50. C 4 (py) 0.0101 -0.0045 -0.0025 0.0034 -0.0004 0.0011 -0.0007 -0.0013 51. C 4 (pz) 0.0010 -0.0059 -0.0022 -0.0017 -0.0020 -0.0003 -0.0012 -0.0002 52. C 4 (d5) 0.0005 -0.0008 -0.0004 0.0005 -0.0002 -0.0001 -0.0000 0.0002 53. C 4 (d2) 0.0001 -0.0016 -0.0011 0.0008 -0.0012 -0.0001 0.0000 -0.0000 54. C 4 (d3) -0.0006 0.0012 0.0006 -0.0010 0.0015 -0.0001 0.0000 0.0000 55. C 4 (d4) 0.0013 0.0002 -0.0009 0.0002 -0.0001 0.0001 -0.0000 0.0002 56. C 4 (d1) 0.0005 0.0015 0.0006 -0.0002 0.0012 -0.0000 0.0001 -0.0002 57. C 5 (S) -0.0314 0.0341 0.0080 -0.0078 0.0093 0.0012 -0.0060 0.0036 58. C 5 (S) 0.0667 -0.0789 -0.0201 0.0272 -0.0328 -0.0023 0.0097 -0.0061 59. C 5 (S) 0.0582 -0.0514 -0.0100 0.0163 -0.0155 -0.0045 0.0100 -0.0033 60. C 5 (px) 0.1255 -0.1391 -0.0393 0.0498 -0.0561 0.0032 0.0091 -0.0098 61. C 5 (py) -0.0734 0.0851 0.0326 -0.0397 0.0504 -0.0051 -0.0107 -0.0031 62. C 5 (pz) 0.0761 -0.0820 -0.0530 0.0393 -0.0228 -0.0142 -0.0053 -0.0010 63. C 5 (px) 0.0523 -0.0450 -0.0181 0.0161 -0.0163 0.0013 0.0045 -0.0033 64. C 5 (py) -0.0085 0.0472 0.0099 -0.0088 0.0214 0.0003 -0.0052 -0.0010 65. C 5 (pz) 0.0433 -0.0347 -0.0187 0.0184 -0.0090 -0.0066 0.0004 0.0002 66. C 5 (d5) 0.0062 0.0115 0.0000 0.0019 0.0037 0.0006 0.0004 0.0005 67. C 5 (d2) 0.0122 0.0013 -0.0013 0.0052 -0.0011 0.0008 0.0008 -0.0000 68. C 5 (d3) 0.0029 0.0028 0.0041 0.0013 0.0003 0.0003 -0.0002 0.0004 69. C 5 (d4) 0.0120 -0.0011 0.0012 0.0051 -0.0003 -0.0001 -0.0005 0.0001 70. C 5 (d1) 0.0019 0.0103 0.0038 -0.0005 0.0042 0.0004 0.0003 0.0002 71. C 6 (S) 0.0093 -0.0030 -0.0013 0.0081 -0.0051 -0.0002 -0.0002 0.0006 72. C 6 (S) -0.0202 0.0116 0.0024 -0.0158 0.0124 -0.0005 0.0007 -0.0019 73. C 6 (S) -0.0581 -0.0105 0.0055 -0.0244 0.0064 -0.0025 -0.0005 -0.0037 74. C 6 (px) -0.0040 0.0058 0.0123 -0.0038 0.0176 -0.0015 0.0009 0.0009 75. C 6 (py) 0.0358 -0.0224 -0.0193 0.0256 -0.0242 0.0005 -0.0010 0.0064 76. C 6 (pz) -0.0237 0.0066 0.0151 -0.0101 -0.0006 0.0001 0.0008 -0.0034 77. C 6 (px) 0.0030 -0.0007 0.0033 0.0019 0.0040 0.0007 -0.0013 -0.0003 78. C 6 (py) 0.0291 -0.0151 -0.0085 0.0162 -0.0116 -0.0006 -0.0007 0.0028 79. C 6 (pz) -0.0349 -0.0027 0.0073 -0.0131 0.0003 -0.0004 -0.0014 -0.0025 80. C 6 (d5) -0.0005 -0.0005 -0.0005 -0.0004 0.0006 -0.0004 -0.0002 0.0001 81. C 6 (d2) 0.0025 -0.0025 -0.0005 0.0014 -0.0022 0.0004 0.0003 -0.0001 82. C 6 (d3) -0.0038 0.0046 0.0019 -0.0019 0.0015 0.0005 0.0001 0.0005 83. C 6 (d4) -0.0031 0.0028 -0.0004 -0.0008 0.0012 -0.0003 -0.0006 0.0004 84. C 6 (d1) -0.0044 0.0063 0.0030 -0.0022 0.0028 -0.0000 0.0001 0.0001 85. H 7 (S) 0.0120 0.0134 0.0028 -0.0076 0.0224 0.0006 0.0005 -0.0012 86. H 7 (S) 0.0113 0.0227 0.0007 0.0010 0.0153 0.0006 0.0010 -0.0011 87. H 7 (px) -0.0003 0.0003 -0.0002 0.0002 -0.0006 0.0001 0.0000 0.0000 88. H 7 (py) 0.0000 -0.0005 0.0003 0.0007 -0.0005 -0.0001 -0.0000 -0.0001 89. H 7 (pz) -0.0001 -0.0014 0.0004 0.0006 -0.0006 -0.0000 -0.0001 -0.0001 90. H 8 (S) -0.0014 0.0002 0.0042 -0.0118 0.0047 0.0006 -0.0001 0.0011 91. H 8 (S) -0.0011 0.0024 0.0021 -0.0060 0.0052 -0.0003 -0.0004 0.0009 92. H 8 (px) 0.0000 -0.0006 -0.0002 -0.0003 -0.0002 -0.0000 0.0000 -0.0000 93. H 8 (py) 0.0001 -0.0003 -0.0003 0.0001 0.0000 -0.0000 -0.0000 -0.0001 94. H 8 (pz) 0.0006 -0.0000 -0.0003 0.0007 -0.0002 -0.0000 -0.0000 -0.0000 95. H 9 (S) 0.1412 0.3277 0.0195 0.0490 0.1115 0.0152 0.0039 0.0098 96. H 9 (S) 0.0632 0.1423 0.0091 0.0189 0.0416 0.0105 0.0010 0.0056 97. H 9 (px) -0.0021 -0.0017 0.0024 -0.0005 -0.0004 -0.0001 -0.0006 -0.0000 98. H 9 (py) 0.0100 -0.0079 -0.0001 0.0039 -0.0038 0.0001 0.0000 -0.0001 99. H 9 (pz) -0.0090 -0.0128 -0.0006 -0.0037 -0.0047 -0.0004 0.0000 -0.0003 100. H10 (S) -0.0274 0.0097 -0.0052 -0.0063 0.0139 -0.0122 -0.0078 0.0023 101. H10 (S) -0.0300 0.0095 0.0014 -0.0100 0.0103 -0.0048 -0.0068 0.0015 102. H10 (px) 0.0034 -0.0032 -0.0018 0.0016 -0.0010 -0.0006 0.0000 -0.0001 103. H10 (py) -0.0037 0.0014 0.0007 -0.0017 0.0011 -0.0001 -0.0003 -0.0001 104. H10 (pz) 0.0023 -0.0030 -0.0006 0.0010 -0.0011 0.0000 -0.0001 -0.0001 105. H11 (S) -0.0197 -0.0204 0.0022 0.0081 -0.0170 0.0001 -0.0007 0.0004 106. H11 (S) -0.0043 -0.0067 0.0037 0.0043 -0.0050 -0.0005 0.0003 0.0000 107. H11 (px) -0.0009 -0.0020 0.0003 -0.0005 -0.0003 -0.0001 0.0000 -0.0001 108. H11 (py) -0.0014 -0.0022 -0.0006 -0.0006 -0.0005 -0.0001 -0.0000 -0.0001 109. H11 (pz) 0.0015 0.0022 -0.0001 -0.0001 0.0013 0.0001 -0.0000 -0.0001 110. H12 (S) -0.3568 0.0082 -0.0377 -0.1345 0.0236 -0.0077 0.0005 -0.0028 111. H12 (S) -0.1323 -0.0056 -0.0123 -0.0495 0.0060 -0.0035 -0.0004 -0.0020 112. H12 (px) -0.0042 0.0029 0.0018 -0.0015 0.0016 -0.0001 -0.0005 0.0001 113. H12 (py) -0.0147 0.0024 -0.0023 -0.0052 0.0017 -0.0003 0.0001 -0.0000 114. H12 (pz) 0.0026 0.0120 0.0012 0.0005 0.0042 0.0005 0.0002 0.0004 115. H13 (S) 0.0033 -0.0008 -0.0041 0.0011 0.0019 0.0004 -0.0002 -0.0012 116. H13 (S) -0.0005 -0.0017 -0.0005 0.0008 -0.0003 -0.0003 -0.0002 -0.0008 117. H13 (px) 0.0002 -0.0000 -0.0003 0.0003 -0.0002 -0.0000 -0.0000 -0.0000 118. H13 (py) -0.0003 -0.0003 0.0001 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 119. H13 (pz) 0.0001 -0.0003 -0.0004 -0.0004 0.0002 -0.0000 -0.0000 -0.0000 120. H14 (S) 0.0083 0.0357 0.0236 0.0018 -0.0035 0.0112 0.0116 0.0029 121. H14 (S) 0.0215 0.0497 0.0144 0.0060 0.0092 0.0071 0.0038 0.0031 122. H14 (px) 0.0032 -0.0043 -0.0007 0.0013 -0.0022 0.0004 0.0006 -0.0003 123. H14 (py) -0.0029 0.0017 0.0014 -0.0014 0.0006 0.0002 0.0003 -0.0001 124. H14 (pz) 0.0012 -0.0026 -0.0010 0.0007 -0.0016 0.0001 0.0005 0.0000 125. H15 (S) 0.0302 -0.0240 -0.0253 0.0160 -0.0236 0.0013 -0.0006 0.0016 126. H15 (S) 0.0251 -0.0245 -0.0160 0.0138 -0.0181 0.0013 -0.0003 0.0000 127. H15 (px) 0.0006 0.0002 -0.0007 0.0001 -0.0001 0.0000 0.0000 0.0002 128. H15 (py) 0.0012 -0.0005 0.0003 0.0008 -0.0003 0.0000 0.0001 0.0001 129. H15 (pz) -0.0002 0.0003 -0.0002 -0.0001 -0.0004 0.0001 0.0000 -0.0000 130. H16 (S) -0.0082 0.0105 0.0001 -0.0100 0.0224 -0.0022 -0.0010 0.0012 131. H16 (S) -0.0086 0.0087 0.0005 -0.0061 0.0111 -0.0014 -0.0018 0.0013 132. H16 (px) -0.0005 0.0004 0.0004 0.0001 -0.0001 0.0000 -0.0001 0.0000 133. H16 (py) 0.0014 -0.0012 -0.0004 0.0007 -0.0006 -0.0001 0.0001 0.0002 134. H16 (pz) -0.0010 0.0014 0.0005 -0.0009 0.0015 0.0000 0.0000 -0.0000 135. O17 (S) -0.0064 0.0163 -0.0060 0.0073 0.0003 0.0013 0.0079 -0.0010 136. O17 (S) 0.0146 -0.0379 0.0208 -0.0070 -0.0084 -0.0027 -0.0162 0.0018 137. O17 (S) 0.0172 -0.0191 0.0183 -0.0100 -0.0030 -0.0010 -0.0182 0.0031 138. O17 (px) -0.0217 0.1480 -0.0563 -0.0400 0.0581 -0.0027 0.0355 0.0051 139. O17 (py) 0.0012 -0.0064 -0.0441 0.0140 0.0092 -0.0017 0.0009 -0.0148 140. O17 (pz) 0.0111 -0.0793 0.0939 0.0131 0.0079 -0.0310 0.0078 -0.0016 141. O17 (px) 0.0088 0.0644 -0.0221 -0.0138 0.0255 -0.0030 0.0206 0.0031 142. O17 (py) -0.0055 -0.0156 -0.0203 0.0102 0.0018 -0.0013 -0.0019 -0.0100 143. O17 (pz) 0.0024 -0.0577 0.0576 0.0059 0.0051 -0.0214 0.0073 -0.0014 144. O17 (d5) 0.0017 0.0061 0.0029 0.0003 0.0025 -0.0002 0.0004 0.0005 145. O17 (d2) -0.0004 -0.0009 -0.0030 -0.0007 -0.0009 0.0002 0.0008 -0.0000 146. O17 (d3) 0.0046 -0.0018 0.0016 0.0023 -0.0001 -0.0007 0.0003 -0.0002 147. O17 (d4) 0.0017 -0.0051 0.0017 0.0010 -0.0021 -0.0000 -0.0005 0.0002 148. O17 (d1) -0.0094 0.0021 -0.0014 -0.0047 0.0013 -0.0004 0.0007 0.0002 149. O18 (S) -0.0015 0.0032 -0.0020 -0.0012 0.0008 0.0002 0.0003 0.0001 150. O18 (S) 0.0022 -0.0065 0.0076 0.0061 -0.0024 -0.0006 -0.0008 -0.0001 151. O18 (S) 0.0042 -0.0072 0.0107 0.0139 -0.0013 -0.0019 -0.0006 -0.0010 152. O18 (px) -0.0104 0.0249 -0.0182 0.0168 0.0028 0.0019 -0.0004 -0.0016 153. O18 (py) -0.0062 0.0240 -0.0016 -0.0095 0.0149 -0.0036 0.0028 -0.0023 154. O18 (pz) 0.0015 0.0054 -0.0282 -0.0069 -0.0158 0.0060 -0.0055 -0.0011 155. O18 (px) -0.0099 0.0198 -0.0142 0.0071 0.0024 0.0021 -0.0005 -0.0008 156. O18 (py) -0.0044 0.0215 -0.0037 -0.0067 0.0118 -0.0023 0.0030 -0.0014 157. O18 (pz) -0.0007 0.0115 -0.0201 -0.0039 -0.0075 0.0048 -0.0042 -0.0009 158. O18 (d5) -0.0000 0.0001 -0.0007 0.0003 -0.0005 0.0001 -0.0001 -0.0000 159. O18 (d2) -0.0003 0.0004 0.0005 0.0008 0.0007 -0.0001 0.0001 -0.0001 160. O18 (d3) -0.0000 0.0005 0.0001 -0.0002 0.0001 0.0001 -0.0000 0.0000 161. O18 (d4) 0.0001 -0.0006 0.0003 -0.0009 0.0000 -0.0000 -0.0000 0.0000 162. O18 (d1) 0.0001 -0.0006 -0.0003 0.0003 -0.0002 -0.0000 0.0000 -0.0001 AO 41 42 43 44 45 46 47 48 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0020 -0.0006 -0.0024 0.0049 0.0011 0.0086 -0.0089 -0.0014 2. C 1 (S) -0.0052 0.0035 0.0035 -0.0097 -0.0081 -0.0218 0.0255 0.0047 3. C 1 (S) -0.0065 0.0016 0.0137 -0.0286 -0.0232 -0.0411 0.0315 0.0234 4. C 1 (px) 0.0064 -0.0106 -0.0047 0.0098 0.0497 0.0125 -0.0133 -0.0049 5. C 1 (py) 0.0045 -0.0087 0.0056 -0.0136 -0.0262 -0.0257 0.0188 0.0044 6. C 1 (pz) 0.0020 -0.0002 0.0039 -0.0090 -0.0122 -0.0273 0.0270 -0.0031 7. C 1 (px) 0.0026 -0.0016 -0.0064 0.0156 0.0129 0.0053 -0.0080 0.0113 8. C 1 (py) 0.0016 0.0031 0.0065 -0.0090 -0.0079 -0.0185 -0.0024 0.0158 9. C 1 (pz) 0.0013 0.0005 -0.0015 0.0035 0.0116 0.0030 0.0053 -0.0000 10. C 1 (d5) 0.0005 -0.0009 0.0015 -0.0034 -0.0044 -0.0086 0.0065 -0.0038 11. C 1 (d2) -0.0014 0.0004 0.0002 0.0003 0.0012 -0.0008 -0.0001 -0.0008 12. C 1 (d3) -0.0016 -0.0004 0.0011 -0.0024 -0.0025 -0.0039 0.0008 -0.0026 13. C 1 (d4) 0.0004 0.0012 -0.0006 0.0024 0.0015 0.0040 -0.0019 0.0016 14. C 1 (d1) 0.0000 0.0019 0.0010 -0.0021 -0.0014 -0.0068 0.0043 -0.0021 15. C 2 (S) 0.0005 0.0008 0.0104 -0.0185 0.0032 -0.0510 0.0267 -0.0197 16. C 2 (S) -0.0008 -0.0016 -0.0173 0.0235 0.0234 0.1084 -0.0613 0.0417 17. C 2 (S) 0.0002 -0.0052 -0.0048 0.0308 0.0066 0.0940 -0.0277 0.0400 18. C 2 (px) 0.0009 -0.0012 0.0504 -0.1070 -0.0888 -0.2330 0.1125 -0.0914 19. C 2 (py) 0.0017 0.0032 -0.0206 0.0406 0.0471 0.0974 -0.0461 0.0467 20. C 2 (pz) 0.0006 0.0024 0.0221 -0.0497 -0.0204 -0.0956 0.0501 -0.0393 21. C 2 (px) 0.0000 -0.0032 0.0163 -0.0475 -0.0354 -0.1048 0.0494 -0.0623 22. C 2 (py) 0.0009 0.0018 -0.0048 0.0119 0.0219 0.0378 -0.0228 0.0195 23. C 2 (pz) -0.0004 0.0032 0.0085 -0.0264 -0.0078 -0.0604 0.0085 -0.0111 24. C 2 (d5) -0.0001 -0.0001 0.0025 -0.0039 -0.0024 0.0016 0.0004 -0.0103 25. C 2 (d2) -0.0002 0.0002 -0.0043 0.0072 0.0056 0.0088 -0.0062 -0.0083 26. C 2 (d3) -0.0001 0.0002 0.0016 -0.0026 -0.0026 -0.0062 -0.0047 0.0065 27. C 2 (d4) 0.0002 -0.0002 -0.0040 0.0066 0.0067 -0.0008 -0.0128 0.0070 28. C 2 (d1) -0.0000 0.0003 0.0053 -0.0083 -0.0041 -0.0066 -0.0099 -0.0064 29. C 3 (S) -0.0032 0.0006 -0.0015 0.0030 0.0024 -0.0019 -0.0043 -0.0013 30. C 3 (S) 0.0034 0.0007 0.0018 -0.0059 -0.0058 0.0024 0.0111 0.0056 31. C 3 (S) 0.0018 0.0013 0.0056 -0.0078 -0.0099 0.0228 0.0056 -0.0089 32. C 3 (px) 0.0178 0.0097 -0.0021 0.0061 -0.0010 -0.0071 -0.0082 -0.0088 33. C 3 (py) 0.0143 -0.0044 0.0039 -0.0081 -0.0179 0.0029 0.0128 0.0015 34. C 3 (pz) -0.0113 0.0047 -0.0014 0.0018 0.0170 -0.0058 -0.0065 -0.0087 35. C 3 (px) 0.0076 0.0012 -0.0011 0.0022 0.0017 -0.0100 -0.0068 -0.0021 36. C 3 (py) 0.0067 -0.0007 0.0056 -0.0080 -0.0119 0.0061 0.0020 -0.0056 37. C 3 (pz) -0.0036 0.0022 -0.0021 0.0020 0.0060 -0.0025 0.0017 -0.0020 38. C 3 (d5) -0.0012 0.0002 0.0002 -0.0000 0.0006 -0.0020 0.0007 -0.0007 39. C 3 (d2) -0.0013 -0.0003 -0.0002 0.0008 0.0022 -0.0001 -0.0007 -0.0004 40. C 3 (d3) 0.0003 -0.0004 -0.0004 0.0008 0.0020 -0.0012 -0.0013 -0.0001 41. C 3 (d4) 0.0038 -0.0003 -0.0002 0.0006 0.0009 -0.0017 -0.0010 -0.0007 42. C 3 (d1) -0.0003 0.0020 -0.0001 0.0006 -0.0000 -0.0012 -0.0013 0.0000 43. C 4 (S) -0.0002 -0.0001 2.0573 -0.0837 -0.1368 0.0012 0.0017 0.0020 44. C 4 (S) 0.0006 0.0006 -0.0837 0.2995 0.1837 -0.0029 -0.0009 -0.0054 45. C 4 (S) 0.0009 -0.0000 -0.1368 0.1837 0.1376 0.0088 -0.0586 -0.0133 46. C 4 (px) -0.0017 -0.0012 0.0012 -0.0029 0.0088 0.3823 0.0106 -0.0065 47. C 4 (py) -0.0010 -0.0013 0.0017 -0.0009 -0.0586 0.0106 0.3922 0.0008 48. C 4 (pz) -0.0007 0.0000 0.0020 -0.0054 -0.0133 -0.0065 0.0008 0.3950 49. C 4 (px) -0.0009 -0.0008 -0.0028 -0.0011 0.0050 0.1578 0.0034 -0.0006 50. C 4 (py) -0.0014 0.0001 0.0122 -0.0069 -0.0381 -0.0014 0.1840 0.0013 51. C 4 (pz) -0.0010 -0.0006 0.0019 -0.0007 -0.0063 0.0093 0.0130 0.1523 52. C 4 (d5) 0.0004 0.0000 0.0011 -0.0015 0.0001 -0.0078 0.0017 0.0029 53. C 4 (d2) 0.0000 0.0002 -0.0033 0.0025 0.0041 0.0087 -0.0130 -0.0084 54. C 4 (d3) 0.0001 0.0000 -0.0014 0.0011 0.0023 -0.0122 -0.0112 0.0013 55. C 4 (d4) 0.0002 0.0002 -0.0010 0.0004 0.0010 0.0031 -0.0076 0.0095 56. C 4 (d1) -0.0002 0.0001 0.0004 -0.0004 -0.0007 -0.0086 0.0022 -0.0116 57. C 5 (S) -0.0030 0.0055 -0.0025 0.0024 0.0119 -0.0056 -0.0095 0.0000 58. C 5 (S) 0.0050 -0.0091 0.0030 -0.0082 -0.0150 0.0163 0.0232 -0.0025 59. C 5 (S) 0.0039 -0.0109 0.0090 -0.0148 -0.0169 0.0263 0.0570 -0.0072 60. C 5 (px) -0.0095 -0.0054 0.0044 -0.0108 -0.0205 0.0055 0.0226 0.0111 61. C 5 (py) -0.0130 -0.0022 0.0096 -0.0238 -0.0460 0.0313 0.0445 0.0099 62. C 5 (pz) 0.0055 -0.0105 0.0030 -0.0095 -0.0172 0.0056 -0.0004 0.0008 63. C 5 (px) -0.0046 -0.0044 0.0034 -0.0081 -0.0100 -0.0053 0.0216 0.0206 64. C 5 (py) -0.0066 -0.0013 0.0107 -0.0160 -0.0260 0.0264 0.0390 0.0040 65. C 5 (pz) 0.0038 -0.0058 0.0036 -0.0062 -0.0061 -0.0057 -0.0096 0.0170 66. C 5 (d5) 0.0000 0.0001 0.0010 -0.0017 -0.0005 0.0020 0.0036 0.0040 67. C 5 (d2) 0.0001 0.0001 -0.0002 0.0012 0.0008 -0.0010 -0.0020 -0.0014 68. C 5 (d3) 0.0010 0.0004 -0.0017 0.0042 0.0041 -0.0047 -0.0055 -0.0062 69. C 5 (d4) 0.0012 -0.0001 0.0001 -0.0007 -0.0003 0.0015 0.0032 0.0013 70. C 5 (d1) -0.0002 0.0001 -0.0008 0.0021 0.0029 -0.0035 -0.0054 -0.0040 71. C 6 (S) 0.0018 0.0007 0.0110 -0.0192 0.0035 0.0292 0.0395 0.0371 72. C 6 (S) -0.0044 -0.0013 -0.0178 0.0252 0.0245 -0.0589 -0.0854 -0.0788 73. C 6 (S) -0.0043 0.0020 -0.0064 0.0300 0.0188 -0.0578 -0.0664 -0.0715 74. C 6 (px) 0.0047 0.0000 -0.0314 0.0629 0.0800 -0.0700 -0.1013 -0.1000 75. C 6 (py) 0.0107 0.0038 -0.0339 0.0705 0.0660 -0.0929 -0.1099 -0.1192 76. C 6 (pz) -0.0064 -0.0008 -0.0414 0.0924 0.0572 -0.1054 -0.1349 -0.1314 77. C 6 (px) 0.0010 0.0012 -0.0097 0.0285 0.0307 -0.0284 -0.0335 -0.0569 78. C 6 (py) 0.0054 0.0001 -0.0083 0.0254 0.0236 -0.0310 -0.0278 -0.0601 79. C 6 (pz) -0.0039 0.0011 -0.0172 0.0435 0.0218 -0.0616 -0.0562 -0.0650 80. C 6 (d5) 0.0001 -0.0002 -0.0007 0.0010 0.0015 -0.0081 -0.0071 0.0113 81. C 6 (d2) -0.0001 0.0003 -0.0044 0.0078 0.0060 0.0020 -0.0109 -0.0055 82. C 6 (d3) 0.0003 0.0005 -0.0058 0.0100 0.0079 -0.0123 -0.0031 -0.0011 83. C 6 (d4) 0.0002 0.0002 0.0016 -0.0026 0.0002 0.0080 -0.0090 0.0035 84. C 6 (d1) 0.0001 -0.0001 -0.0052 0.0086 0.0058 0.0006 0.0009 -0.0127 85. H 7 (S) 0.0013 0.0017 0.0085 -0.0279 -0.0122 -0.0482 -0.0117 -0.0044 86. H 7 (S) -0.0000 0.0033 0.0030 -0.0070 -0.0017 -0.0366 -0.0213 0.0016 87. H 7 (px) -0.0001 -0.0000 0.0011 -0.0013 -0.0014 -0.0058 0.0018 -0.0012 88. H 7 (py) 0.0000 0.0001 -0.0002 0.0014 0.0009 0.0031 -0.0017 0.0006 89. H 7 (pz) 0.0001 0.0001 0.0007 -0.0012 -0.0007 -0.0024 0.0018 -0.0016 90. H 8 (S) 0.0012 0.0005 -0.0691 0.1362 0.0609 -0.2075 0.0788 0.2729 91. H 8 (S) 0.0013 -0.0004 -0.0040 0.0139 -0.0005 -0.0935 0.0307 0.1260 92. H 8 (px) -0.0000 0.0000 -0.0072 0.0101 0.0054 0.0013 0.0045 0.0111 93. H 8 (py) -0.0001 -0.0001 0.0019 -0.0032 -0.0031 0.0051 0.0100 -0.0063 94. H 8 (pz) -0.0000 -0.0000 0.0094 -0.0133 -0.0071 0.0108 -0.0058 -0.0039 95. H 9 (S) -0.0030 0.0032 0.0004 -0.0029 0.0076 -0.0084 0.0036 -0.0091 96. H 9 (S) -0.0023 0.0005 -0.0004 0.0008 0.0073 -0.0136 0.0004 -0.0041 97. H 9 (px) 0.0004 0.0002 0.0000 -0.0001 -0.0002 -0.0001 0.0002 -0.0011 98. H 9 (py) 0.0004 -0.0003 -0.0002 -0.0000 -0.0002 0.0000 0.0002 -0.0001 99. H 9 (pz) -0.0003 -0.0001 -0.0001 0.0005 0.0003 -0.0001 -0.0010 -0.0002 100. H10 (S) 0.0111 -0.0064 0.0025 -0.0072 -0.0102 0.0111 0.0077 -0.0015 101. H10 (S) 0.0040 -0.0011 0.0005 -0.0042 -0.0035 -0.0003 0.0069 0.0091 102. H10 (px) 0.0005 -0.0007 0.0001 -0.0006 -0.0013 0.0012 0.0010 -0.0004 103. H10 (py) -0.0006 0.0001 -0.0000 -0.0008 -0.0013 0.0009 0.0016 0.0007 104. H10 (pz) -0.0004 0.0001 -0.0003 0.0001 -0.0001 -0.0000 0.0004 0.0003 105. H11 (S) -0.0005 -0.0000 0.0079 -0.0260 -0.0064 -0.0130 0.0200 -0.0431 106. H11 (S) 0.0004 -0.0006 0.0052 -0.0101 -0.0038 -0.0040 0.0273 -0.0495 107. H11 (px) 0.0001 0.0000 0.0011 -0.0024 -0.0023 -0.0066 0.0030 -0.0024 108. H11 (py) -0.0000 0.0001 -0.0004 0.0007 0.0014 0.0026 -0.0020 0.0021 109. H11 (pz) -0.0000 0.0001 0.0003 0.0001 -0.0004 -0.0017 0.0015 -0.0015 110. H12 (S) -0.0162 0.0047 -0.0011 0.0015 0.0082 0.0026 -0.0027 0.0024 111. H12 (S) -0.0070 0.0022 0.0019 -0.0025 -0.0021 0.0053 -0.0009 -0.0016 112. H12 (px) 0.0002 0.0003 -0.0000 0.0002 0.0001 -0.0002 0.0000 -0.0003 113. H12 (py) -0.0005 0.0000 0.0001 -0.0001 0.0007 -0.0004 0.0000 0.0002 114. H12 (pz) -0.0002 0.0002 0.0000 0.0000 0.0005 -0.0003 -0.0003 -0.0002 115. H13 (S) -0.0017 -0.0014 -0.0699 0.1408 0.0488 0.0863 0.2961 -0.1726 116. H13 (S) -0.0015 -0.0015 -0.0050 0.0173 -0.0060 0.0402 0.1223 -0.0744 117. H13 (px) -0.0001 0.0000 0.0033 -0.0045 -0.0019 0.0095 -0.0047 0.0013 118. H13 (py) -0.0000 -0.0000 0.0098 -0.0141 -0.0080 -0.0050 -0.0084 0.0110 119. H13 (pz) -0.0000 -0.0000 -0.0062 0.0085 0.0037 0.0013 0.0106 0.0065 120. H14 (S) 0.0085 0.0052 -0.0097 0.0250 0.0404 -0.0272 -0.0360 -0.0196 121. H14 (S) 0.0028 0.0030 -0.0057 0.0177 0.0244 -0.0283 -0.0328 -0.0121 122. H14 (px) -0.0001 -0.0000 0.0000 0.0002 0.0001 -0.0001 0.0006 -0.0001 123. H14 (py) 0.0001 0.0000 -0.0002 0.0005 0.0003 0.0002 0.0013 0.0003 124. H14 (pz) 0.0006 -0.0001 -0.0001 0.0003 0.0010 -0.0004 -0.0008 0.0002 125. H15 (S) 0.0008 0.0010 0.0100 -0.0283 -0.0312 0.0320 0.0056 0.0261 126. H15 (S) 0.0002 0.0008 0.0039 -0.0096 -0.0120 0.0385 -0.0031 0.0235 127. H15 (px) 0.0002 0.0000 -0.0011 0.0010 0.0010 -0.0029 -0.0022 -0.0020 128. H15 (py) 0.0003 0.0001 -0.0006 0.0017 0.0024 -0.0023 -0.0043 -0.0030 129. H15 (pz) -0.0002 -0.0000 -0.0010 0.0018 0.0008 -0.0024 -0.0035 -0.0041 130. H16 (S) 0.0034 -0.0009 0.0088 -0.0316 -0.0009 0.0003 0.0213 0.0452 131. H16 (S) 0.0021 -0.0009 0.0060 -0.0152 -0.0069 -0.0193 0.0287 0.0468 132. H16 (px) 0.0000 0.0001 -0.0003 0.0016 0.0012 -0.0031 -0.0025 -0.0018 133. H16 (py) 0.0004 0.0000 -0.0005 0.0011 0.0016 -0.0023 -0.0038 -0.0026 134. H16 (pz) -0.0001 -0.0000 -0.0005 0.0007 0.0018 -0.0022 -0.0028 -0.0043 135. O17 (S) -0.0071 0.0014 0.0003 -0.0006 0.0005 -0.0004 0.0012 -0.0003 136. O17 (S) 0.0158 -0.0031 -0.0003 0.0014 0.0050 0.0019 -0.0042 -0.0015 137. O17 (S) 0.0160 -0.0046 -0.0044 0.0097 0.0151 0.0042 -0.0104 0.0093 138. O17 (px) -0.0164 -0.0098 -0.0027 0.0040 0.0281 0.0128 -0.0090 0.0048 139. O17 (py) -0.0098 0.0299 0.0023 -0.0024 -0.0220 -0.0048 0.0071 -0.0006 140. O17 (pz) 0.0287 0.0029 -0.0028 0.0063 0.0073 0.0120 -0.0105 0.0097 141. O17 (px) -0.0056 -0.0075 -0.0005 0.0025 0.0182 0.0089 -0.0117 0.0039 142. O17 (py) -0.0048 0.0206 -0.0007 0.0024 -0.0111 -0.0018 0.0018 0.0010 143. O17 (pz) 0.0181 0.0015 -0.0016 0.0035 0.0039 0.0090 -0.0077 0.0082 144. O17 (d5) 0.0004 -0.0004 -0.0001 0.0001 0.0008 -0.0001 -0.0003 -0.0002 145. O17 (d2) -0.0007 -0.0003 0.0000 -0.0000 0.0004 -0.0001 0.0002 0.0001 146. O17 (d3) 0.0007 0.0004 0.0001 -0.0001 -0.0004 -0.0002 0.0004 0.0001 147. O17 (d4) 0.0008 -0.0007 -0.0000 0.0001 0.0009 0.0005 -0.0002 -0.0001 148. O17 (d1) -0.0004 -0.0003 -0.0000 0.0003 0.0013 0.0004 -0.0003 0.0002 149. O18 (S) -0.0003 -0.0002 0.0005 -0.0011 0.0016 -0.0028 0.0016 0.0002 150. O18 (S) 0.0006 0.0006 -0.0006 0.0037 -0.0100 0.0060 -0.0043 0.0013 151. O18 (S) 0.0008 0.0032 -0.0024 0.0048 -0.0175 0.0152 -0.0058 -0.0113 152. O18 (px) -0.0052 0.0066 -0.0020 0.0061 -0.0191 0.0081 -0.0042 0.0045 153. O18 (py) 0.0007 0.0031 -0.0007 0.0035 0.0113 0.0079 -0.0012 0.0031 154. O18 (pz) -0.0030 0.0016 -0.0108 0.0234 0.0630 0.0476 -0.0304 0.0110 155. O18 (px) -0.0042 0.0037 -0.0004 0.0028 -0.0104 0.0063 -0.0039 0.0056 156. O18 (py) -0.0002 0.0017 -0.0030 0.0057 0.0118 0.0116 -0.0021 0.0007 157. O18 (pz) -0.0029 0.0020 -0.0075 0.0158 0.0402 0.0355 -0.0235 0.0071 158. O18 (d5) -0.0001 0.0001 -0.0003 0.0005 0.0010 0.0006 -0.0002 0.0001 159. O18 (d2) -0.0000 0.0002 0.0003 -0.0005 -0.0027 -0.0009 0.0006 -0.0001 160. O18 (d3) -0.0000 -0.0001 0.0000 -0.0001 -0.0001 -0.0003 0.0002 0.0002 161. O18 (d4) 0.0001 -0.0001 0.0000 -0.0001 0.0007 0.0001 -0.0001 -0.0001 162. O18 (d1) -0.0000 0.0001 -0.0000 0.0001 0.0002 -0.0000 -0.0003 -0.0003 AO 49 50 51 52 53 54 55 56 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0090 -0.0014 0.0004 0.0011 0.0021 0.0001 0.0007 0.0012 2. C 1 (S) -0.0153 0.0098 0.0019 -0.0027 -0.0046 -0.0004 -0.0017 -0.0034 3. C 1 (S) -0.0169 0.0146 0.0081 0.0004 -0.0058 0.0018 -0.0019 -0.0038 4. C 1 (px) 0.0096 -0.0314 0.0050 0.0027 0.0029 -0.0005 -0.0004 0.0039 5. C 1 (py) -0.0214 0.0174 0.0055 -0.0029 -0.0063 0.0005 -0.0004 -0.0060 6. C 1 (pz) -0.0095 0.0249 -0.0001 -0.0018 -0.0051 0.0001 -0.0023 -0.0033 7. C 1 (px) 0.0034 -0.0014 0.0049 -0.0002 0.0010 -0.0002 0.0013 0.0011 8. C 1 (py) -0.0086 -0.0017 0.0053 0.0008 -0.0001 0.0006 0.0005 -0.0003 9. C 1 (pz) 0.0032 -0.0011 0.0015 -0.0001 -0.0003 -0.0005 -0.0009 -0.0004 10. C 1 (d5) -0.0045 0.0027 -0.0017 0.0003 -0.0002 -0.0003 -0.0006 0.0000 11. C 1 (d2) 0.0005 0.0007 0.0001 -0.0001 -0.0002 0.0004 0.0003 0.0003 12. C 1 (d3) -0.0020 0.0016 -0.0006 -0.0003 -0.0002 0.0000 0.0001 -0.0003 13. C 1 (d4) 0.0018 -0.0010 0.0017 0.0002 0.0002 -0.0003 -0.0005 -0.0003 14. C 1 (d1) -0.0018 0.0016 -0.0013 0.0006 0.0005 0.0001 0.0000 0.0012 15. C 2 (S) -0.0148 0.0064 -0.0079 0.0028 -0.0053 0.0018 -0.0050 0.0045 16. C 2 (S) 0.0440 -0.0279 0.0166 -0.0045 0.0088 -0.0031 0.0082 -0.0077 17. C 2 (S) 0.0270 -0.0005 0.0157 -0.0070 0.0040 -0.0041 0.0076 -0.0081 18. C 2 (px) -0.0908 0.0646 -0.0429 0.0005 -0.0101 0.0084 0.0005 0.0105 19. C 2 (py) 0.0539 -0.0304 0.0134 -0.0022 0.0080 0.0038 0.0131 0.0063 20. C 2 (pz) -0.0328 0.0091 -0.0123 0.0104 0.0080 -0.0052 -0.0072 0.0067 21. C 2 (px) -0.0387 0.0257 -0.0256 0.0006 -0.0051 0.0039 -0.0018 0.0049 22. C 2 (py) 0.0222 -0.0193 0.0053 0.0000 0.0043 0.0018 0.0055 0.0031 23. C 2 (pz) -0.0188 -0.0038 -0.0043 0.0056 0.0035 -0.0004 -0.0028 0.0035 24. C 2 (d5) 0.0002 -0.0002 -0.0037 0.0002 0.0005 -0.0004 -0.0005 0.0001 25. C 2 (d2) 0.0038 -0.0030 -0.0032 -0.0003 0.0006 -0.0000 0.0001 0.0001 26. C 2 (d3) -0.0029 -0.0012 0.0020 -0.0002 -0.0006 0.0005 0.0003 -0.0004 27. C 2 (d4) -0.0000 -0.0067 0.0024 0.0001 0.0004 0.0005 0.0005 -0.0001 28. C 2 (d1) -0.0024 -0.0042 -0.0034 0.0001 0.0006 0.0005 0.0004 0.0007 29. C 3 (S) -0.0021 -0.0024 -0.0008 -0.0000 0.0001 0.0001 -0.0000 0.0003 30. C 3 (S) 0.0028 0.0053 0.0018 -0.0000 0.0002 0.0001 0.0009 0.0002 31. C 3 (S) 0.0048 0.0046 -0.0036 -0.0009 0.0023 -0.0021 0.0016 -0.0001 32. C 3 (px) -0.0004 -0.0002 -0.0041 -0.0016 -0.0014 0.0009 -0.0008 0.0010 33. C 3 (py) -0.0128 0.0101 0.0010 0.0005 0.0001 -0.0006 0.0013 0.0005 34. C 3 (pz) -0.0038 -0.0045 -0.0059 -0.0008 -0.0016 0.0012 0.0002 0.0015 35. C 3 (px) -0.0039 -0.0025 -0.0022 -0.0004 -0.0011 0.0006 -0.0009 0.0006 36. C 3 (py) -0.0034 0.0034 -0.0017 0.0005 0.0008 -0.0010 0.0002 -0.0002 37. C 3 (pz) 0.0024 -0.0004 -0.0020 -0.0002 -0.0012 0.0015 -0.0001 0.0012 38. C 3 (d5) -0.0023 0.0011 -0.0003 -0.0001 -0.0001 -0.0001 0.0001 -0.0000 39. C 3 (d2) -0.0008 -0.0007 -0.0012 -0.0000 0.0000 0.0000 -0.0000 0.0001 40. C 3 (d3) -0.0010 -0.0013 -0.0002 0.0002 -0.0000 0.0000 0.0002 -0.0002 41. C 3 (d4) -0.0009 -0.0014 -0.0010 0.0004 0.0000 0.0001 0.0002 -0.0002 42. C 3 (d1) -0.0008 0.0001 -0.0006 0.0000 0.0002 0.0000 0.0002 0.0001 43. C 4 (S) -0.0028 0.0122 0.0019 0.0011 -0.0033 -0.0014 -0.0010 0.0004 44. C 4 (S) -0.0011 -0.0069 -0.0007 -0.0015 0.0025 0.0011 0.0004 -0.0004 45. C 4 (S) 0.0050 -0.0381 -0.0063 0.0001 0.0041 0.0023 0.0010 -0.0007 46. C 4 (px) 0.1578 -0.0014 0.0093 -0.0078 0.0087 -0.0122 0.0031 -0.0086 47. C 4 (py) 0.0034 0.1840 0.0130 0.0017 -0.0130 -0.0112 -0.0076 0.0022 48. C 4 (pz) -0.0006 0.0013 0.1523 0.0029 -0.0084 0.0013 0.0095 -0.0116 49. C 4 (px) 0.0699 -0.0021 0.0055 -0.0029 0.0031 -0.0041 0.0007 -0.0032 50. C 4 (py) -0.0021 0.0914 0.0060 -0.0004 -0.0067 -0.0052 -0.0034 0.0013 51. C 4 (pz) 0.0055 0.0060 0.0610 0.0009 -0.0035 -0.0004 0.0029 -0.0047 52. C 4 (d5) -0.0029 -0.0004 0.0009 0.0010 -0.0001 0.0003 -0.0002 -0.0001 53. C 4 (d2) 0.0031 -0.0067 -0.0035 -0.0001 0.0018 -0.0002 0.0006 0.0002 54. C 4 (d3) -0.0041 -0.0052 -0.0004 0.0003 -0.0002 0.0013 0.0002 0.0002 55. C 4 (d4) 0.0007 -0.0034 0.0029 -0.0002 0.0006 0.0002 0.0014 -0.0002 56. C 4 (d1) -0.0032 0.0013 -0.0047 -0.0001 0.0002 0.0002 -0.0002 0.0012 57. C 5 (S) -0.0064 -0.0120 0.0024 0.0015 0.0007 0.0002 0.0009 -0.0009 58. C 5 (S) 0.0107 0.0166 -0.0037 -0.0032 -0.0013 -0.0016 -0.0026 0.0021 59. C 5 (S) 0.0150 0.0265 -0.0025 -0.0020 -0.0020 -0.0019 -0.0032 0.0024 60. C 5 (px) -0.0032 0.0202 0.0099 -0.0030 -0.0002 -0.0008 -0.0030 0.0031 61. C 5 (py) 0.0318 0.0330 0.0191 -0.0078 -0.0020 -0.0015 -0.0058 0.0064 62. C 5 (pz) 0.0163 -0.0136 0.0101 0.0042 0.0017 0.0007 0.0015 -0.0020 63. C 5 (px) -0.0019 0.0126 0.0110 -0.0007 -0.0016 0.0006 -0.0013 0.0013 64. C 5 (py) 0.0166 0.0240 0.0099 -0.0039 -0.0011 -0.0020 -0.0025 0.0025 65. C 5 (pz) 0.0025 -0.0105 0.0087 0.0019 0.0000 0.0011 0.0013 -0.0011 66. C 5 (d5) 0.0005 0.0012 0.0014 0.0003 -0.0003 -0.0000 0.0001 -0.0004 67. C 5 (d2) -0.0023 -0.0003 -0.0011 -0.0003 0.0003 -0.0003 0.0004 0.0002 68. C 5 (d3) -0.0026 -0.0028 -0.0030 -0.0001 -0.0000 0.0000 -0.0000 0.0001 69. C 5 (d4) 0.0011 0.0007 0.0008 0.0004 -0.0005 0.0001 -0.0001 -0.0004 70. C 5 (d1) -0.0008 -0.0025 -0.0018 -0.0000 -0.0002 0.0005 -0.0005 0.0003 71. C 6 (S) 0.0058 0.0101 0.0139 -0.0011 -0.0055 -0.0058 -0.0000 -0.0041 72. C 6 (S) -0.0193 -0.0362 -0.0361 0.0019 0.0089 0.0094 -0.0004 0.0069 73. C 6 (S) -0.0157 -0.0234 -0.0318 -0.0003 0.0053 0.0070 -0.0014 0.0068 74. C 6 (px) -0.0065 -0.0631 -0.0411 0.0082 -0.0050 0.0122 -0.0097 -0.0005 75. C 6 (py) -0.0578 -0.0617 -0.0587 0.0052 0.0119 0.0030 0.0091 0.0007 76. C 6 (pz) -0.0435 -0.0504 -0.0512 -0.0110 0.0041 0.0005 -0.0032 0.0109 77. C 6 (px) -0.0030 -0.0198 -0.0219 0.0029 -0.0018 0.0046 -0.0045 0.0006 78. C 6 (py) -0.0202 -0.0195 -0.0268 0.0025 0.0050 0.0004 0.0029 0.0004 79. C 6 (pz) -0.0232 -0.0179 -0.0255 -0.0052 0.0015 0.0009 -0.0016 0.0059 80. C 6 (d5) -0.0023 -0.0039 0.0042 0.0005 -0.0003 0.0007 0.0002 -0.0003 81. C 6 (d2) -0.0008 -0.0046 -0.0026 -0.0005 0.0009 -0.0001 0.0005 0.0001 82. C 6 (d3) -0.0054 -0.0020 -0.0013 0.0005 -0.0003 0.0006 -0.0000 -0.0000 83. C 6 (d4) 0.0035 -0.0051 0.0014 0.0002 0.0005 0.0001 0.0006 -0.0006 84. C 6 (d1) 0.0009 0.0004 -0.0048 -0.0004 -0.0000 -0.0001 -0.0006 0.0005 85. H 7 (S) -0.0084 -0.0018 -0.0107 -0.0030 0.0033 0.0072 0.0126 0.0069 86. H 7 (S) -0.0103 -0.0067 -0.0043 -0.0003 0.0012 0.0039 0.0045 0.0037 87. H 7 (px) -0.0028 0.0010 -0.0003 0.0003 -0.0005 -0.0000 -0.0007 -0.0000 88. H 7 (py) 0.0010 -0.0010 0.0004 0.0001 -0.0001 -0.0001 -0.0004 -0.0001 89. H 7 (pz) -0.0008 0.0005 -0.0005 0.0003 0.0002 -0.0002 -0.0002 0.0001 90. H 8 (S) -0.0827 0.0375 0.1017 0.0063 -0.0135 0.0070 0.0033 -0.0039 91. H 8 (S) -0.0352 0.0150 0.0461 0.0037 -0.0076 0.0046 0.0015 -0.0026 92. H 8 (px) 0.0005 0.0018 0.0045 0.0000 -0.0002 -0.0002 0.0002 -0.0003 93. H 8 (py) 0.0021 0.0046 -0.0020 -0.0001 -0.0001 -0.0005 -0.0004 0.0001 94. H 8 (pz) 0.0044 -0.0026 -0.0014 -0.0002 0.0004 -0.0002 0.0001 -0.0002 95. H 9 (S) -0.0112 0.0034 -0.0053 -0.0004 -0.0013 0.0004 0.0007 0.0010 96. H 9 (S) -0.0122 0.0016 -0.0022 0.0001 -0.0009 -0.0001 0.0001 -0.0001 97. H 9 (px) 0.0000 0.0001 -0.0004 0.0000 0.0001 -0.0001 -0.0001 0.0000 98. H 9 (py) -0.0005 -0.0001 0.0001 0.0001 0.0001 -0.0001 -0.0000 -0.0001 99. H 9 (pz) 0.0001 -0.0005 -0.0001 -0.0000 0.0001 -0.0000 -0.0001 -0.0001 100. H10 (S) 0.0232 -0.0068 0.0024 0.0028 -0.0010 0.0008 0.0000 -0.0020 101. H10 (S) 0.0105 -0.0027 0.0062 0.0026 -0.0014 0.0015 -0.0003 -0.0017 102. H10 (px) 0.0013 0.0003 0.0001 -0.0000 0.0000 -0.0001 -0.0000 0.0000 103. H10 (py) 0.0009 0.0011 0.0007 -0.0002 -0.0001 -0.0001 -0.0002 0.0002 104. H10 (pz) -0.0003 0.0001 0.0005 0.0001 0.0000 0.0000 -0.0000 -0.0000 105. H11 (S) -0.0055 -0.0023 -0.0111 0.0067 0.0107 -0.0088 -0.0065 -0.0004 106. H11 (S) -0.0021 0.0065 -0.0162 0.0029 0.0039 -0.0042 -0.0046 0.0016 107. H11 (px) -0.0025 0.0018 -0.0012 0.0000 -0.0002 0.0002 0.0001 0.0003 108. H11 (py) 0.0016 -0.0014 0.0008 0.0000 0.0005 -0.0000 0.0004 0.0001 109. H11 (pz) -0.0006 0.0011 -0.0008 -0.0002 -0.0006 0.0004 0.0000 0.0004 110. H12 (S) 0.0149 -0.0034 0.0013 -0.0007 0.0004 0.0002 -0.0012 0.0003 111. H12 (S) 0.0087 0.0003 0.0008 -0.0006 0.0003 -0.0004 -0.0014 0.0004 112. H12 (px) 0.0002 0.0000 -0.0001 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 113. H12 (py) 0.0003 -0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 114. H12 (pz) -0.0003 -0.0001 -0.0002 -0.0000 -0.0001 0.0000 0.0000 0.0000 115. H13 (S) 0.0343 0.1349 -0.0524 -0.0027 -0.0033 -0.0118 -0.0105 0.0048 116. H13 (S) 0.0163 0.0562 -0.0215 -0.0012 -0.0015 -0.0060 -0.0058 0.0021 117. H13 (px) 0.0038 -0.0022 0.0006 -0.0002 0.0003 -0.0002 0.0002 -0.0002 118. H13 (py) -0.0020 -0.0035 0.0038 0.0002 -0.0002 0.0003 0.0003 -0.0002 119. H13 (pz) 0.0006 0.0047 0.0029 0.0001 -0.0004 -0.0002 0.0000 -0.0002 120. H14 (S) -0.0278 -0.0136 -0.0256 0.0001 -0.0003 0.0004 0.0018 -0.0011 121. H14 (S) -0.0207 -0.0139 -0.0124 0.0001 0.0001 0.0011 0.0015 -0.0002 122. H14 (px) -0.0007 0.0007 -0.0003 -0.0001 -0.0000 -0.0001 -0.0001 0.0001 123. H14 (py) 0.0001 0.0011 -0.0002 -0.0002 -0.0002 -0.0000 -0.0001 0.0001 124. H14 (pz) -0.0004 -0.0005 -0.0007 0.0001 0.0000 0.0000 0.0001 -0.0002 125. H15 (S) -0.0098 0.0078 0.0040 0.0001 0.0127 -0.0032 0.0124 -0.0001 126. H15 (S) 0.0047 0.0016 0.0075 -0.0010 0.0051 -0.0027 0.0059 -0.0014 127. H15 (px) -0.0017 -0.0012 -0.0014 0.0004 0.0006 0.0004 0.0004 0.0001 128. H15 (py) -0.0008 -0.0025 -0.0013 0.0001 -0.0002 0.0001 -0.0001 -0.0001 129. H15 (pz) -0.0017 -0.0011 -0.0018 -0.0003 0.0005 -0.0001 0.0002 0.0004 130. H16 (S) 0.0195 -0.0037 0.0159 0.0128 -0.0044 0.0110 -0.0040 -0.0049 131. H16 (S) 0.0009 0.0072 0.0183 0.0057 -0.0042 0.0039 -0.0015 -0.0029 132. H16 (px) -0.0013 -0.0011 -0.0006 -0.0003 -0.0003 -0.0002 -0.0001 0.0001 133. H16 (py) -0.0013 -0.0022 -0.0015 0.0003 0.0003 0.0003 0.0002 -0.0000 134. H16 (pz) 0.0001 -0.0017 -0.0018 0.0005 0.0001 0.0007 -0.0004 0.0001 135. O17 (S) -0.0029 -0.0010 0.0006 -0.0003 -0.0006 -0.0000 -0.0005 -0.0003 136. O17 (S) 0.0037 -0.0024 -0.0002 0.0009 0.0012 -0.0002 0.0009 0.0007 137. O17 (S) 0.0060 -0.0066 0.0051 0.0015 0.0025 0.0001 0.0027 0.0017 138. O17 (px) 0.0044 -0.0149 -0.0043 0.0005 0.0010 -0.0000 -0.0002 0.0020 139. O17 (py) 0.0037 0.0132 -0.0055 0.0004 0.0035 0.0003 0.0015 0.0036 140. O17 (pz) 0.0121 -0.0153 -0.0078 0.0004 0.0001 0.0016 -0.0006 0.0020 141. O17 (px) 0.0016 -0.0131 -0.0025 0.0003 0.0011 -0.0003 -0.0002 0.0013 142. O17 (py) 0.0034 0.0071 -0.0027 0.0003 0.0029 0.0001 0.0014 0.0029 143. O17 (pz) 0.0087 -0.0108 -0.0054 0.0004 0.0002 0.0013 -0.0002 0.0015 144. O17 (d5) -0.0001 -0.0005 -0.0002 0.0000 -0.0001 0.0001 -0.0000 0.0000 145. O17 (d2) -0.0001 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 146. O17 (d3) -0.0000 0.0003 -0.0003 -0.0000 -0.0000 0.0000 -0.0000 0.0000 147. O17 (d4) 0.0003 -0.0006 0.0002 0.0001 0.0000 -0.0000 0.0000 0.0000 148. O17 (d1) 0.0004 -0.0007 -0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0000 149. O18 (S) -0.0022 -0.0013 -0.0010 -0.0000 -0.0003 0.0004 0.0003 -0.0002 150. O18 (S) 0.0036 0.0070 0.0004 0.0001 0.0007 -0.0004 -0.0003 0.0005 151. O18 (S) 0.0079 0.0120 -0.0053 -0.0003 0.0014 -0.0010 -0.0007 0.0004 152. O18 (px) 0.0096 0.0266 0.0015 -0.0018 -0.0014 0.0010 0.0010 -0.0017 153. O18 (py) 0.0035 -0.0086 0.0032 0.0036 0.0049 -0.0019 -0.0006 0.0034 154. O18 (pz) 0.0270 -0.0312 0.0153 0.0004 0.0022 -0.0007 0.0001 0.0006 155. O18 (px) 0.0067 0.0149 0.0027 -0.0009 -0.0010 0.0007 0.0006 -0.0012 156. O18 (py) 0.0054 -0.0074 0.0018 0.0027 0.0040 -0.0016 -0.0005 0.0026 157. O18 (pz) 0.0197 -0.0207 0.0099 0.0002 0.0017 -0.0003 0.0004 0.0003 158. O18 (d5) 0.0006 0.0001 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 159. O18 (d2) -0.0005 0.0015 -0.0005 -0.0000 -0.0000 0.0000 0.0000 -0.0001 160. O18 (d3) -0.0003 0.0001 0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0000 161. O18 (d4) -0.0002 -0.0010 -0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0001 162. O18 (d1) 0.0002 -0.0001 -0.0002 -0.0000 -0.0000 0.0001 0.0000 0.0001 AO 57 58 59 60 61 62 63 64 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0001 0.0011 -0.0117 0.0003 -0.0007 0.0006 -0.0048 -0.0091 2. C 1 (S) -0.0001 0.0012 0.0094 0.0015 0.0030 -0.0027 0.0032 0.0118 3. C 1 (S) 0.0017 -0.0039 0.0053 -0.0105 0.0041 0.0185 0.0029 0.0027 4. C 1 (px) -0.0034 0.0041 0.0289 0.0131 -0.0045 0.0052 0.0147 0.0097 5. C 1 (py) 0.0012 -0.0028 0.0022 -0.0086 0.0051 -0.0004 0.0010 0.0081 6. C 1 (pz) -0.0037 0.0102 0.0030 0.0176 -0.0055 0.0076 0.0068 -0.0059 7. C 1 (px) -0.0042 0.0076 0.0033 0.0177 -0.0106 -0.0052 0.0074 -0.0056 8. C 1 (py) 0.0003 -0.0012 -0.0057 -0.0129 -0.0038 -0.0039 -0.0077 -0.0051 9. C 1 (pz) -0.0024 0.0078 0.0079 0.0099 -0.0058 0.0080 0.0028 -0.0020 10. C 1 (d5) -0.0006 0.0016 0.0043 0.0015 0.0001 -0.0005 0.0005 -0.0005 11. C 1 (d2) 0.0007 -0.0020 -0.0057 -0.0015 0.0014 -0.0014 0.0002 0.0018 12. C 1 (d3) 0.0008 -0.0020 -0.0056 -0.0021 0.0018 -0.0010 -0.0005 0.0034 13. C 1 (d4) 0.0011 -0.0025 -0.0104 -0.0065 0.0026 -0.0018 -0.0062 0.0028 14. C 1 (d1) 0.0002 -0.0007 -0.0002 -0.0017 0.0005 -0.0002 -0.0005 -0.0015 15. C 2 (S) -0.0004 0.0025 -0.0105 0.0010 0.0031 -0.0009 -0.0045 -0.0024 16. C 2 (S) 0.0013 -0.0004 0.0010 -0.0044 -0.0050 0.0063 0.0003 -0.0023 17. C 2 (S) -0.0007 -0.0034 -0.0057 0.0150 -0.0157 -0.0171 0.0049 0.0027 18. C 2 (px) -0.0033 0.0033 0.0201 0.0093 0.0077 -0.0025 0.0231 0.0024 19. C 2 (py) 0.0005 -0.0051 0.0020 -0.0020 -0.0040 0.0002 0.0073 -0.0079 20. C 2 (pz) -0.0014 0.0038 0.0073 0.0030 0.0082 0.0018 -0.0023 -0.0019 21. C 2 (px) -0.0000 0.0042 0.0142 -0.0004 0.0150 0.0096 0.0108 0.0071 22. C 2 (py) 0.0013 0.0013 0.0060 -0.0018 -0.0067 0.0095 0.0020 -0.0067 23. C 2 (pz) 0.0011 -0.0017 -0.0054 -0.0110 0.0035 0.0032 -0.0061 -0.0036 24. C 2 (d5) 0.0001 0.0000 0.0002 -0.0014 0.0005 -0.0000 -0.0014 0.0005 25. C 2 (d2) 0.0002 -0.0002 -0.0010 -0.0001 -0.0006 -0.0003 -0.0009 -0.0007 26. C 2 (d3) 0.0001 -0.0007 -0.0015 -0.0005 -0.0009 -0.0000 0.0001 -0.0007 27. C 2 (d4) 0.0002 -0.0011 -0.0020 -0.0010 -0.0025 -0.0001 -0.0003 -0.0017 28. C 2 (d1) 0.0003 -0.0011 -0.0022 -0.0010 -0.0013 -0.0000 -0.0007 -0.0014 29. C 3 (S) 0.0110 -0.0207 0.0011 -0.0504 0.0293 -0.0294 -0.0136 0.0096 30. C 3 (S) -0.0202 0.0291 0.0271 0.1138 -0.0618 0.0646 0.0465 -0.0247 31. C 3 (S) 0.0000 0.0303 0.0130 0.0858 -0.0651 0.0462 0.0259 -0.0227 32. C 3 (px) 0.0410 -0.0816 -0.0806 -0.1527 0.1078 -0.1228 -0.0768 0.0437 33. C 3 (py) -0.0314 0.0667 0.0582 0.1255 -0.0734 0.0761 0.0523 -0.0085 34. C 3 (pz) 0.0341 -0.0789 -0.0514 -0.1391 0.0851 -0.0820 -0.0450 0.0472 35. C 3 (px) 0.0080 -0.0201 -0.0100 -0.0393 0.0326 -0.0530 -0.0181 0.0099 36. C 3 (py) -0.0078 0.0272 0.0163 0.0498 -0.0397 0.0393 0.0161 -0.0088 37. C 3 (pz) 0.0093 -0.0328 -0.0155 -0.0561 0.0504 -0.0228 -0.0163 0.0214 38. C 3 (d5) 0.0012 -0.0023 -0.0045 0.0032 -0.0051 -0.0142 0.0013 0.0003 39. C 3 (d2) -0.0060 0.0097 0.0100 0.0091 -0.0107 -0.0053 0.0045 -0.0052 40. C 3 (d3) 0.0036 -0.0061 -0.0033 -0.0098 -0.0031 -0.0010 -0.0033 -0.0010 41. C 3 (d4) -0.0030 0.0050 0.0039 -0.0095 -0.0130 0.0055 -0.0046 -0.0066 42. C 3 (d1) 0.0055 -0.0091 -0.0109 -0.0054 -0.0022 -0.0105 -0.0044 -0.0013 43. C 4 (S) -0.0025 0.0030 0.0090 0.0044 0.0096 0.0030 0.0034 0.0107 44. C 4 (S) 0.0024 -0.0082 -0.0148 -0.0108 -0.0238 -0.0095 -0.0081 -0.0160 45. C 4 (S) 0.0119 -0.0150 -0.0169 -0.0205 -0.0460 -0.0172 -0.0100 -0.0260 46. C 4 (px) -0.0056 0.0163 0.0263 0.0055 0.0313 0.0056 -0.0053 0.0264 47. C 4 (py) -0.0095 0.0232 0.0570 0.0226 0.0445 -0.0004 0.0216 0.0390 48. C 4 (pz) 0.0000 -0.0025 -0.0072 0.0111 0.0099 0.0008 0.0206 0.0040 49. C 4 (px) -0.0064 0.0107 0.0150 -0.0032 0.0318 0.0163 -0.0019 0.0166 50. C 4 (py) -0.0120 0.0166 0.0265 0.0202 0.0330 -0.0136 0.0126 0.0240 51. C 4 (pz) 0.0024 -0.0037 -0.0025 0.0099 0.0191 0.0101 0.0110 0.0099 52. C 4 (d5) 0.0015 -0.0032 -0.0020 -0.0030 -0.0078 0.0042 -0.0007 -0.0039 53. C 4 (d2) 0.0007 -0.0013 -0.0020 -0.0002 -0.0020 0.0017 -0.0016 -0.0011 54. C 4 (d3) 0.0002 -0.0016 -0.0019 -0.0008 -0.0015 0.0007 0.0006 -0.0020 55. C 4 (d4) 0.0009 -0.0026 -0.0032 -0.0030 -0.0058 0.0015 -0.0013 -0.0025 56. C 4 (d1) -0.0009 0.0021 0.0024 0.0031 0.0064 -0.0020 0.0013 0.0025 57. C 5 (S) 2.0578 -0.0842 -0.1430 -0.0031 -0.0017 0.0007 -0.0110 -0.0043 58. C 5 (S) -0.0842 0.3015 0.1928 0.0065 0.0032 -0.0034 0.0027 0.0010 59. C 5 (S) -0.1430 0.1928 0.1677 0.0632 0.0227 0.0170 0.0376 0.0091 60. C 5 (px) -0.0031 0.0065 0.0632 0.3885 0.0020 -0.0014 0.1687 0.0071 61. C 5 (py) -0.0017 0.0032 0.0227 0.0020 0.3949 0.0039 0.0119 0.1742 62. C 5 (pz) 0.0007 -0.0034 0.0170 -0.0014 0.0039 0.3928 0.0105 -0.0001 63. C 5 (px) -0.0110 0.0027 0.0376 0.1687 0.0119 0.0105 0.0805 0.0078 64. C 5 (py) -0.0043 0.0010 0.0091 0.0071 0.1742 -0.0001 0.0078 0.0834 65. C 5 (pz) -0.0051 0.0062 0.0213 0.0137 -0.0153 0.1575 0.0132 -0.0099 66. C 5 (d5) 0.0017 -0.0020 -0.0013 -0.0061 -0.0057 -0.0010 -0.0018 -0.0017 67. C 5 (d2) -0.0016 0.0016 0.0018 0.0139 -0.0117 -0.0053 0.0050 -0.0041 68. C 5 (d3) 0.0031 -0.0022 -0.0045 -0.0117 -0.0088 -0.0076 -0.0061 -0.0042 69. C 5 (d4) 0.0009 -0.0006 -0.0004 -0.0036 -0.0063 0.0099 -0.0010 -0.0024 70. C 5 (d1) 0.0002 0.0002 0.0001 -0.0041 0.0075 -0.0108 -0.0011 0.0028 71. C 6 (S) 0.0110 -0.0194 0.0016 -0.0204 -0.0540 0.0206 -0.0061 -0.0142 72. C 6 (S) -0.0188 0.0275 0.0276 0.0482 0.1124 -0.0414 0.0229 0.0423 73. C 6 (S) -0.0058 0.0299 0.0126 0.0230 0.1016 -0.0455 0.0068 0.0324 74. C 6 (px) 0.0161 -0.0353 -0.0219 -0.0209 -0.0855 0.0398 0.0038 -0.0581 75. C 6 (py) 0.0541 -0.1134 -0.1098 -0.0905 -0.2456 0.1021 -0.0580 -0.1098 76. C 6 (pz) -0.0257 0.0601 0.0208 0.0398 0.1196 -0.0443 0.0031 0.0424 77. C 6 (px) 0.0064 -0.0172 -0.0185 -0.0103 -0.0245 0.0107 -0.0020 -0.0168 78. C 6 (py) 0.0160 -0.0467 -0.0366 -0.0281 -0.0978 0.0651 -0.0182 -0.0422 79. C 6 (pz) -0.0105 0.0273 0.0019 0.0045 0.0732 -0.0248 -0.0054 0.0255 80. C 6 (d5) 0.0025 -0.0047 -0.0031 -0.0009 -0.0005 0.0104 0.0009 -0.0013 81. C 6 (d2) 0.0017 -0.0027 -0.0033 0.0067 -0.0067 -0.0060 0.0010 -0.0029 82. C 6 (d3) 0.0045 -0.0080 -0.0072 -0.0060 -0.0116 -0.0081 -0.0026 -0.0059 83. C 6 (d4) 0.0055 -0.0094 -0.0080 -0.0099 -0.0024 0.0095 -0.0044 -0.0012 84. C 6 (d1) -0.0050 0.0085 0.0049 -0.0100 0.0072 -0.0071 -0.0045 0.0026 85. H 7 (S) -0.0003 -0.0040 0.0070 0.0010 -0.0047 -0.0016 0.0169 -0.0086 86. H 7 (S) 0.0015 -0.0077 -0.0087 -0.0010 -0.0067 -0.0082 0.0038 -0.0084 87. H 7 (px) -0.0000 0.0001 -0.0005 0.0001 -0.0003 -0.0001 -0.0005 0.0000 88. H 7 (py) -0.0000 0.0001 -0.0009 -0.0003 0.0001 -0.0001 -0.0011 0.0001 89. H 7 (pz) -0.0001 0.0002 0.0002 0.0002 0.0003 0.0000 -0.0002 0.0000 90. H 8 (S) 0.0036 -0.0129 -0.0152 -0.0034 -0.0205 -0.0015 0.0170 -0.0152 91. H 8 (S) 0.0018 -0.0069 -0.0054 -0.0107 -0.0132 0.0123 0.0071 -0.0091 92. H 8 (px) 0.0001 0.0001 0.0001 0.0006 0.0003 -0.0007 0.0006 0.0003 93. H 8 (py) 0.0001 0.0009 0.0023 0.0010 0.0023 0.0003 0.0005 0.0017 94. H 8 (pz) -0.0004 0.0006 0.0006 0.0000 0.0005 0.0003 -0.0004 0.0006 95. H 9 (S) 0.0107 -0.0357 -0.0254 -0.0314 0.0072 -0.0514 -0.0050 0.0241 96. H 9 (S) 0.0085 -0.0181 -0.0199 -0.0342 -0.0062 -0.0572 -0.0103 0.0098 97. H 9 (px) 0.0006 -0.0014 -0.0018 -0.0038 0.0029 -0.0031 -0.0021 0.0011 98. H 9 (py) -0.0007 0.0020 0.0018 0.0035 -0.0031 0.0019 0.0012 -0.0010 99. H 9 (pz) 0.0004 -0.0000 -0.0007 -0.0027 0.0009 -0.0031 -0.0015 -0.0005 100. H10 (S) -0.0683 0.1335 0.0584 -0.2673 0.0564 0.2193 -0.1071 0.0186 101. H10 (S) -0.0019 0.0095 -0.0091 -0.1233 0.0318 0.0979 -0.0477 0.0111 102. H10 (px) -0.0087 0.0127 0.0084 -0.0051 0.0032 0.0131 -0.0018 0.0013 103. H10 (py) 0.0023 -0.0028 -0.0009 0.0032 0.0106 -0.0011 0.0016 0.0046 104. H10 (pz) 0.0080 -0.0110 -0.0050 0.0121 -0.0008 0.0024 0.0053 -0.0002 105. H11 (S) -0.0003 0.0040 0.0074 -0.0030 0.0073 0.0012 -0.0080 0.0019 106. H11 (S) -0.0029 0.0067 0.0136 0.0033 0.0063 0.0003 -0.0019 0.0020 107. H11 (px) -0.0002 0.0003 0.0007 0.0007 0.0001 -0.0002 0.0007 -0.0003 108. H11 (py) -0.0000 -0.0001 0.0000 0.0002 -0.0001 0.0007 0.0004 -0.0004 109. H11 (pz) 0.0002 -0.0004 -0.0006 -0.0001 0.0003 -0.0005 0.0002 0.0004 110. H12 (S) 0.0104 -0.0303 -0.0275 -0.0209 0.0448 -0.0144 -0.0084 0.0018 111. H12 (S) 0.0048 -0.0100 -0.0111 -0.0105 0.0453 -0.0057 -0.0054 0.0122 112. H12 (px) 0.0007 -0.0017 -0.0021 -0.0048 0.0029 -0.0021 -0.0022 0.0011 113. H12 (py) -0.0008 0.0005 0.0006 0.0020 -0.0027 0.0013 0.0011 -0.0018 114. H12 (pz) 0.0011 -0.0020 -0.0016 -0.0044 0.0021 -0.0032 -0.0015 0.0014 115. H13 (S) -0.0100 0.0254 0.0499 0.0168 0.0468 -0.0073 0.0055 0.0355 116. H13 (S) -0.0053 0.0185 0.0301 0.0158 0.0430 -0.0013 0.0060 0.0259 117. H13 (px) 0.0001 -0.0001 -0.0002 0.0004 0.0008 -0.0001 -0.0002 0.0006 118. H13 (py) 0.0002 -0.0005 -0.0009 0.0009 0.0005 0.0003 0.0008 -0.0001 119. H13 (pz) 0.0000 0.0000 0.0010 0.0006 0.0008 0.0006 0.0009 0.0007 120. H14 (S) -0.0699 0.1396 0.0493 -0.1079 -0.2058 -0.2647 -0.0598 -0.0908 121. H14 (S) -0.0046 0.0148 -0.0093 -0.0435 -0.0880 -0.1128 -0.0235 -0.0366 122. H14 (px) -0.0031 0.0051 0.0039 0.0089 -0.0054 -0.0078 0.0034 -0.0022 123. H14 (py) -0.0071 0.0101 0.0056 -0.0051 0.0016 -0.0105 -0.0023 0.0006 124. H14 (pz) -0.0093 0.0128 0.0063 -0.0078 -0.0106 -0.0030 -0.0037 -0.0047 125. H15 (S) 0.0103 -0.0292 -0.0256 0.0098 -0.0381 0.0159 -0.0096 -0.0026 126. H15 (S) 0.0058 -0.0137 -0.0160 0.0172 -0.0360 0.0122 -0.0009 -0.0081 127. H15 (px) 0.0000 -0.0011 -0.0010 -0.0020 -0.0027 0.0007 -0.0010 -0.0012 128. H15 (py) 0.0014 -0.0020 -0.0023 -0.0020 -0.0072 0.0019 -0.0011 -0.0037 129. H15 (pz) -0.0006 0.0012 0.0002 0.0012 0.0027 -0.0019 -0.0003 0.0013 130. H16 (S) 0.0080 -0.0302 0.0010 -0.0212 -0.0230 0.0389 0.0140 -0.0181 131. H16 (S) 0.0061 -0.0148 -0.0040 -0.0357 -0.0112 0.0392 -0.0032 -0.0081 132. H16 (px) 0.0003 -0.0003 -0.0013 -0.0019 -0.0019 0.0012 -0.0012 -0.0011 133. H16 (py) 0.0006 -0.0021 -0.0016 -0.0014 -0.0072 0.0026 -0.0009 -0.0035 134. H16 (pz) -0.0003 0.0003 0.0012 0.0014 0.0023 -0.0021 0.0014 0.0004 135. O17 (S) -0.0011 0.0041 -0.0118 0.0079 -0.0003 -0.0028 -0.0053 -0.0003 136. O17 (S) 0.0024 -0.0075 0.0177 -0.0201 0.0010 0.0059 0.0064 -0.0003 137. O17 (S) 0.0021 -0.0133 0.0152 -0.0362 0.0040 0.0134 0.0051 0.0012 138. O17 (px) -0.0161 0.0325 0.1035 0.0731 -0.0254 0.0128 0.0598 -0.0212 139. O17 (py) 0.0092 -0.0160 -0.0857 -0.0328 0.0054 -0.0139 -0.0439 0.0003 140. O17 (pz) -0.0091 0.0257 0.0817 0.0180 -0.0180 0.0152 -0.0009 -0.0461 141. O17 (px) -0.0142 0.0303 0.0760 0.0599 -0.0272 0.0059 0.0415 -0.0197 142. O17 (py) 0.0084 -0.0141 -0.0651 -0.0282 0.0046 -0.0200 -0.0349 -0.0001 143. O17 (pz) -0.0094 0.0226 0.0627 0.0223 -0.0170 0.0159 0.0047 -0.0348 144. O17 (d5) 0.0002 -0.0004 0.0021 -0.0018 0.0008 -0.0014 -0.0002 -0.0001 145. O17 (d2) -0.0005 0.0014 0.0017 0.0021 -0.0014 0.0014 0.0015 -0.0005 146. O17 (d3) -0.0006 0.0011 0.0013 0.0014 -0.0015 0.0010 -0.0001 -0.0013 147. O17 (d4) -0.0007 0.0011 0.0022 0.0035 -0.0016 0.0014 0.0018 -0.0005 148. O17 (d1) -0.0000 -0.0002 0.0022 -0.0006 0.0005 -0.0009 0.0006 -0.0004 149. O18 (S) -0.0002 0.0003 0.0009 0.0010 -0.0002 0.0001 0.0019 0.0006 150. O18 (S) 0.0002 -0.0003 -0.0066 -0.0020 -0.0003 -0.0001 -0.0046 -0.0042 151. O18 (S) 0.0018 -0.0008 -0.0151 -0.0055 0.0029 -0.0003 -0.0114 -0.0074 152. O18 (px) 0.0030 -0.0055 -0.0503 -0.0089 0.0026 -0.0030 -0.0111 -0.0085 153. O18 (py) -0.0031 0.0052 0.0278 0.0132 -0.0055 0.0028 0.0109 -0.0178 154. O18 (pz) 0.0053 -0.0141 -0.0362 -0.0209 0.0076 -0.0064 -0.0084 0.0245 155. O18 (px) 0.0026 -0.0058 -0.0331 -0.0093 0.0028 -0.0015 -0.0072 -0.0029 156. O18 (py) -0.0024 0.0045 0.0217 0.0130 -0.0040 0.0030 0.0097 -0.0123 157. O18 (pz) 0.0050 -0.0129 -0.0315 -0.0192 0.0076 -0.0063 -0.0086 0.0172 158. O18 (d5) 0.0001 -0.0001 -0.0012 -0.0002 0.0001 0.0000 -0.0002 0.0003 159. O18 (d2) -0.0000 0.0001 -0.0006 -0.0001 -0.0001 0.0001 -0.0004 -0.0010 160. O18 (d3) -0.0000 0.0000 0.0004 0.0001 0.0000 -0.0000 0.0003 -0.0001 161. O18 (d4) 0.0000 -0.0001 0.0013 -0.0001 0.0001 -0.0001 0.0002 0.0005 162. O18 (d1) 0.0000 -0.0001 -0.0008 -0.0003 0.0001 -0.0001 -0.0004 0.0003 AO 65 66 67 68 69 70 71 72 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0008 -0.0001 0.0006 0.0001 -0.0000 -0.0004 -0.0023 -0.0000 2. C 1 (S) -0.0022 -0.0001 -0.0005 -0.0007 -0.0011 -0.0006 0.0029 -0.0083 3. C 1 (S) 0.0084 0.0007 -0.0041 -0.0029 -0.0008 -0.0003 0.0075 0.0055 4. C 1 (px) 0.0041 -0.0012 0.0004 0.0013 0.0020 0.0014 -0.0031 0.0142 5. C 1 (py) 0.0045 0.0008 -0.0001 0.0006 0.0016 -0.0008 0.0064 -0.0135 6. C 1 (pz) 0.0073 -0.0001 0.0001 -0.0008 -0.0003 -0.0008 0.0006 -0.0047 7. C 1 (px) 0.0010 -0.0003 0.0022 0.0002 -0.0002 -0.0006 -0.0066 -0.0016 8. C 1 (py) -0.0015 -0.0004 -0.0007 0.0004 0.0002 -0.0002 0.0006 -0.0007 9. C 1 (pz) 0.0038 -0.0010 -0.0004 -0.0002 -0.0000 -0.0004 0.0003 0.0027 10. C 1 (d5) 0.0005 -0.0001 -0.0000 0.0001 -0.0000 -0.0000 -0.0004 0.0003 11. C 1 (d2) -0.0023 0.0003 -0.0001 -0.0002 -0.0002 0.0001 -0.0005 0.0006 12. C 1 (d3) -0.0029 0.0002 -0.0001 -0.0001 -0.0001 -0.0000 0.0004 -0.0003 13. C 1 (d4) -0.0046 -0.0003 -0.0004 0.0003 0.0005 -0.0001 0.0002 -0.0016 14. C 1 (d1) -0.0001 0.0001 0.0001 0.0000 -0.0001 0.0002 -0.0004 0.0010 15. C 2 (S) -0.0020 -0.0001 -0.0002 -0.0000 -0.0003 0.0003 -0.0024 0.0030 16. C 2 (S) 0.0016 -0.0001 -0.0005 -0.0007 -0.0005 -0.0012 0.0043 -0.0063 17. C 2 (S) -0.0051 0.0010 0.0042 -0.0000 -0.0011 -0.0033 0.0052 -0.0252 18. C 2 (px) 0.0035 -0.0003 -0.0001 0.0016 0.0011 0.0020 -0.0083 0.0203 19. C 2 (py) 0.0039 -0.0001 0.0012 -0.0003 0.0010 0.0002 -0.0028 0.0052 20. C 2 (pz) -0.0111 -0.0017 -0.0023 0.0005 -0.0005 0.0013 -0.0069 0.0213 21. C 2 (px) 0.0042 -0.0004 -0.0015 0.0008 0.0010 0.0018 -0.0035 0.0114 22. C 2 (py) 0.0053 -0.0010 -0.0004 -0.0005 0.0001 -0.0004 -0.0014 0.0106 23. C 2 (pz) -0.0057 -0.0012 -0.0026 0.0001 -0.0001 0.0011 -0.0072 0.0193 24. C 2 (d5) -0.0009 -0.0001 -0.0001 0.0001 -0.0001 0.0000 -0.0008 0.0013 25. C 2 (d2) -0.0006 -0.0002 0.0001 0.0002 -0.0001 0.0001 -0.0008 0.0019 26. C 2 (d3) 0.0008 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0004 -0.0005 27. C 2 (d4) 0.0005 -0.0001 0.0000 0.0002 0.0000 0.0002 -0.0010 0.0021 28. C 2 (d1) -0.0000 -0.0001 0.0002 0.0002 -0.0001 0.0002 -0.0015 0.0035 29. C 3 (S) -0.0076 0.0012 -0.0063 0.0045 -0.0007 0.0054 -0.0019 0.0032 30. C 3 (S) 0.0259 -0.0018 0.0113 -0.0079 0.0014 -0.0095 0.0028 -0.0063 31. C 3 (S) 0.0158 -0.0014 0.0095 -0.0044 0.0007 -0.0080 0.0060 -0.0146 32. C 3 (px) -0.0616 -0.0009 -0.0060 0.0099 0.0036 0.0073 -0.0044 0.0086 33. C 3 (py) 0.0433 0.0062 0.0122 0.0029 0.0120 0.0019 0.0093 -0.0202 34. C 3 (pz) -0.0347 0.0115 0.0013 0.0028 -0.0011 0.0103 -0.0030 0.0116 35. C 3 (px) -0.0187 0.0000 -0.0013 0.0041 0.0012 0.0038 -0.0013 0.0024 36. C 3 (py) 0.0184 0.0019 0.0052 0.0013 0.0051 -0.0005 0.0081 -0.0158 37. C 3 (pz) -0.0090 0.0037 -0.0011 0.0003 -0.0003 0.0042 -0.0051 0.0124 38. C 3 (d5) -0.0066 0.0006 0.0008 0.0003 -0.0001 0.0004 -0.0002 -0.0005 39. C 3 (d2) 0.0004 0.0004 0.0008 -0.0002 -0.0005 0.0003 -0.0002 0.0007 40. C 3 (d3) 0.0002 0.0005 -0.0000 0.0004 0.0001 0.0002 0.0006 -0.0019 41. C 3 (d4) 0.0038 0.0000 0.0001 0.0010 0.0012 -0.0002 0.0018 -0.0044 42. C 3 (d1) -0.0058 0.0001 0.0001 0.0004 -0.0001 0.0001 0.0007 -0.0013 43. C 4 (S) 0.0036 0.0010 -0.0002 -0.0017 0.0001 -0.0008 0.0110 -0.0178 44. C 4 (S) -0.0062 -0.0017 0.0012 0.0042 -0.0007 0.0021 -0.0192 0.0252 45. C 4 (S) -0.0061 -0.0005 0.0008 0.0041 -0.0003 0.0029 0.0035 0.0245 46. C 4 (px) -0.0057 0.0020 -0.0010 -0.0047 0.0015 -0.0035 0.0292 -0.0589 47. C 4 (py) -0.0096 0.0036 -0.0020 -0.0055 0.0032 -0.0054 0.0395 -0.0854 48. C 4 (pz) 0.0170 0.0040 -0.0014 -0.0062 0.0013 -0.0040 0.0371 -0.0788 49. C 4 (px) 0.0025 0.0005 -0.0023 -0.0026 0.0011 -0.0008 0.0058 -0.0193 50. C 4 (py) -0.0105 0.0012 -0.0003 -0.0028 0.0007 -0.0025 0.0101 -0.0362 51. C 4 (pz) 0.0087 0.0014 -0.0011 -0.0030 0.0008 -0.0018 0.0139 -0.0361 52. C 4 (d5) 0.0019 0.0003 -0.0003 -0.0001 0.0004 -0.0000 -0.0011 0.0019 53. C 4 (d2) 0.0000 -0.0003 0.0003 -0.0000 -0.0005 -0.0002 -0.0055 0.0089 54. C 4 (d3) 0.0011 -0.0000 -0.0003 0.0000 0.0001 0.0005 -0.0058 0.0094 55. C 4 (d4) 0.0013 0.0001 0.0004 -0.0000 -0.0001 -0.0005 -0.0000 -0.0004 56. C 4 (d1) -0.0011 -0.0004 0.0002 0.0001 -0.0004 0.0003 -0.0041 0.0069 57. C 5 (S) -0.0051 0.0017 -0.0016 0.0031 0.0009 0.0002 0.0110 -0.0188 58. C 5 (S) 0.0062 -0.0020 0.0016 -0.0022 -0.0006 0.0002 -0.0194 0.0275 59. C 5 (S) 0.0213 -0.0013 0.0018 -0.0045 -0.0004 0.0001 0.0016 0.0276 60. C 5 (px) 0.0137 -0.0061 0.0139 -0.0117 -0.0036 -0.0041 -0.0204 0.0482 61. C 5 (py) -0.0153 -0.0057 -0.0117 -0.0088 -0.0063 0.0075 -0.0540 0.1124 62. C 5 (pz) 0.1575 -0.0010 -0.0053 -0.0076 0.0099 -0.0108 0.0206 -0.0414 63. C 5 (px) 0.0132 -0.0018 0.0050 -0.0061 -0.0010 -0.0011 -0.0061 0.0229 64. C 5 (py) -0.0099 -0.0017 -0.0041 -0.0042 -0.0024 0.0028 -0.0142 0.0423 65. C 5 (pz) 0.0704 -0.0000 -0.0010 -0.0030 0.0041 -0.0042 0.0080 -0.0195 66. C 5 (d5) -0.0000 0.0008 0.0001 0.0002 0.0004 0.0002 0.0027 -0.0045 67. C 5 (d2) -0.0010 0.0001 0.0017 0.0001 -0.0002 -0.0004 0.0015 -0.0027 68. C 5 (d3) -0.0030 0.0002 0.0001 0.0016 0.0003 0.0005 0.0058 -0.0092 69. C 5 (d4) 0.0041 0.0004 -0.0002 0.0003 0.0012 0.0000 0.0050 -0.0083 70. C 5 (d1) -0.0042 0.0002 -0.0004 0.0005 0.0000 0.0013 -0.0032 0.0057 71. C 6 (S) 0.0080 0.0027 0.0015 0.0058 0.0050 -0.0032 2.0579 -0.0825 72. C 6 (S) -0.0195 -0.0045 -0.0027 -0.0092 -0.0083 0.0057 -0.0825 0.2976 73. C 6 (S) -0.0236 -0.0055 -0.0032 -0.0047 -0.0069 0.0048 -0.1457 0.1899 74. C 6 (px) 0.0193 0.0022 -0.0079 0.0068 0.0106 0.0114 -0.0007 0.0008 75. C 6 (py) 0.0412 0.0009 0.0077 0.0090 0.0014 -0.0081 0.0004 0.0000 76. C 6 (pz) -0.0213 -0.0099 0.0052 0.0091 -0.0079 0.0059 -0.0022 0.0020 77. C 6 (px) 0.0011 0.0006 -0.0033 0.0030 0.0041 0.0047 -0.0084 0.0050 78. C 6 (py) 0.0262 0.0004 0.0030 0.0031 0.0017 -0.0038 0.0071 -0.0041 79. C 6 (pz) -0.0151 -0.0053 0.0009 0.0040 -0.0042 0.0029 -0.0158 0.0098 80. C 6 (d5) 0.0050 0.0001 -0.0004 -0.0002 0.0004 0.0000 0.0001 0.0001 81. C 6 (d2) -0.0022 -0.0004 0.0010 0.0004 -0.0006 -0.0002 -0.0013 0.0018 82. C 6 (d3) -0.0030 0.0003 0.0001 0.0009 0.0001 0.0004 0.0000 -0.0008 83. C 6 (d4) 0.0034 0.0003 -0.0005 -0.0000 0.0003 -0.0003 0.0020 -0.0012 84. C 6 (d1) -0.0036 -0.0001 -0.0004 0.0007 -0.0001 0.0008 -0.0029 0.0017 85. H 7 (S) 0.0046 -0.0004 0.0009 0.0011 0.0010 0.0014 -0.0075 0.0176 86. H 7 (S) -0.0006 0.0002 0.0011 0.0009 0.0001 0.0013 -0.0052 0.0107 87. H 7 (px) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0002 88. H 7 (py) -0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0005 89. H 7 (pz) -0.0004 -0.0001 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0002 90. H 8 (S) 0.0130 0.0025 -0.0013 -0.0010 0.0017 -0.0004 0.0074 -0.0278 91. H 8 (S) 0.0127 0.0021 -0.0020 -0.0013 0.0021 -0.0000 0.0057 -0.0139 92. H 8 (px) -0.0001 0.0001 0.0000 -0.0001 -0.0000 -0.0001 0.0004 -0.0017 93. H 8 (py) -0.0004 0.0000 -0.0001 -0.0002 0.0001 -0.0001 0.0008 -0.0014 94. H 8 (pz) 0.0000 0.0001 -0.0000 -0.0002 0.0000 -0.0001 0.0006 -0.0005 95. H 9 (S) -0.0219 0.0109 0.0107 0.0011 0.0033 0.0053 0.0037 -0.0029 96. H 9 (S) -0.0246 0.0056 0.0039 0.0026 0.0008 0.0039 0.0025 -0.0055 97. H 9 (px) -0.0019 -0.0001 -0.0003 0.0002 0.0000 0.0001 -0.0002 0.0006 98. H 9 (py) 0.0011 -0.0000 0.0000 0.0002 0.0002 0.0000 -0.0001 -0.0003 99. H 9 (pz) -0.0014 -0.0004 -0.0008 0.0002 -0.0003 0.0001 -0.0003 0.0005 100. H10 (S) 0.0782 0.0020 -0.0150 0.0013 0.0080 -0.0016 0.0072 -0.0266 101. H10 (S) 0.0316 0.0013 -0.0086 0.0004 0.0045 -0.0001 0.0057 -0.0130 102. H10 (px) 0.0053 -0.0001 -0.0003 -0.0003 0.0003 -0.0003 -0.0005 0.0002 103. H10 (py) -0.0009 -0.0002 -0.0003 -0.0003 -0.0002 0.0002 -0.0010 0.0025 104. H10 (pz) 0.0012 -0.0001 0.0003 -0.0003 0.0000 -0.0002 0.0003 0.0000 105. H11 (S) -0.0126 -0.0011 -0.0022 0.0004 -0.0009 0.0007 -0.0015 0.0118 106. H11 (S) -0.0047 -0.0007 -0.0007 0.0004 -0.0004 0.0006 -0.0014 0.0063 107. H11 (px) 0.0000 -0.0001 -0.0000 0.0001 -0.0000 0.0000 -0.0002 0.0006 108. H11 (py) 0.0002 -0.0001 -0.0001 -0.0000 -0.0000 -0.0000 -0.0001 0.0002 109. H11 (pz) 0.0001 0.0001 0.0001 0.0000 0.0001 0.0000 -0.0002 -0.0002 110. H12 (S) -0.0178 -0.0060 -0.0042 -0.0086 -0.0104 -0.0064 -0.0092 0.0192 111. H12 (S) -0.0086 -0.0028 -0.0034 -0.0031 -0.0042 -0.0013 -0.0048 0.0118 112. H12 (px) -0.0014 -0.0000 -0.0002 0.0001 0.0000 0.0001 -0.0000 -0.0000 113. H12 (py) 0.0003 -0.0002 0.0003 -0.0006 -0.0004 -0.0006 -0.0002 0.0004 114. H12 (pz) -0.0014 0.0004 0.0001 0.0002 0.0000 0.0004 0.0001 -0.0002 115. H13 (S) -0.0211 -0.0000 -0.0008 -0.0007 0.0012 -0.0016 0.0096 -0.0298 116. H13 (S) -0.0085 -0.0004 -0.0009 -0.0012 0.0001 -0.0005 0.0062 -0.0134 117. H13 (px) -0.0001 0.0000 0.0000 -0.0001 -0.0000 -0.0001 0.0008 -0.0010 118. H13 (py) 0.0010 0.0001 -0.0000 -0.0002 -0.0000 -0.0000 0.0012 -0.0012 119. H13 (pz) 0.0002 0.0001 -0.0001 -0.0002 0.0001 -0.0002 0.0005 -0.0019 120. H14 (S) -0.0967 0.0049 0.0076 0.0131 -0.0022 0.0057 0.0098 -0.0305 121. H14 (S) -0.0414 0.0030 0.0044 0.0068 -0.0005 0.0033 0.0063 -0.0153 122. H14 (px) -0.0025 -0.0001 0.0006 -0.0000 -0.0002 -0.0000 -0.0007 0.0009 123. H14 (py) -0.0042 0.0000 -0.0001 0.0002 -0.0003 0.0004 -0.0014 0.0018 124. H14 (pz) -0.0008 0.0002 0.0001 0.0003 0.0001 -0.0001 0.0002 -0.0014 125. H15 (S) 0.0048 -0.0007 0.0073 -0.0086 -0.0085 -0.0113 -0.0702 0.1389 126. H15 (S) 0.0043 -0.0002 0.0045 -0.0028 -0.0027 -0.0060 -0.0084 0.0203 127. H15 (px) 0.0003 0.0000 0.0000 -0.0004 -0.0003 -0.0002 -0.0101 0.0138 128. H15 (py) 0.0010 0.0001 0.0001 0.0007 0.0004 0.0001 0.0060 -0.0083 129. H15 (pz) -0.0009 -0.0003 0.0004 0.0000 -0.0005 -0.0001 -0.0033 0.0050 130. H16 (S) 0.0182 0.0059 -0.0118 -0.0089 0.0075 0.0055 -0.0678 0.1356 131. H16 (S) 0.0170 0.0032 -0.0059 -0.0024 0.0045 0.0014 -0.0032 0.0121 132. H16 (px) 0.0005 -0.0001 0.0002 0.0007 0.0002 0.0000 0.0078 -0.0108 133. H16 (py) 0.0014 0.0001 0.0001 0.0000 0.0000 -0.0001 -0.0028 0.0039 134. H16 (pz) -0.0009 0.0000 -0.0005 -0.0004 0.0001 0.0006 -0.0087 0.0126 135. O17 (S) -0.0051 0.0004 -0.0006 -0.0007 -0.0010 0.0008 -0.0007 0.0019 136. O17 (S) 0.0101 -0.0006 0.0004 0.0016 0.0018 -0.0009 0.0025 -0.0035 137. O17 (S) 0.0146 0.0004 0.0003 0.0015 0.0015 -0.0007 -0.0026 -0.0019 138. O17 (px) 0.0409 0.0055 0.0033 -0.0047 -0.0075 0.0041 -0.0062 0.0226 139. O17 (py) -0.0358 -0.0013 -0.0011 0.0005 0.0006 -0.0009 -0.0002 -0.0090 140. O17 (pz) 0.0408 -0.0051 0.0009 0.0031 0.0030 -0.0000 -0.0034 0.0122 141. O17 (px) 0.0282 0.0026 0.0033 -0.0022 -0.0040 0.0022 -0.0037 0.0125 142. O17 (py) -0.0300 -0.0016 -0.0007 0.0010 0.0004 -0.0009 -0.0014 -0.0066 143. O17 (pz) 0.0318 -0.0035 0.0007 0.0014 0.0016 -0.0003 -0.0032 0.0099 144. O17 (d5) 0.0006 0.0002 0.0000 0.0002 0.0000 0.0003 -0.0002 0.0006 145. O17 (d2) 0.0010 0.0001 -0.0001 -0.0001 -0.0002 0.0001 -0.0001 0.0002 146. O17 (d3) 0.0010 -0.0001 0.0002 0.0001 0.0002 -0.0000 0.0001 -0.0003 147. O17 (d4) 0.0010 -0.0002 0.0002 -0.0000 0.0001 -0.0002 0.0001 0.0002 148. O17 (d1) 0.0004 -0.0000 -0.0001 -0.0002 -0.0004 -0.0000 -0.0002 0.0007 149. O18 (S) 0.0005 0.0001 -0.0000 -0.0002 -0.0002 0.0001 -0.0000 0.0002 150. O18 (S) 0.0006 -0.0002 0.0001 0.0001 0.0004 -0.0003 -0.0006 -0.0017 151. O18 (S) -0.0009 -0.0003 0.0000 0.0004 0.0002 -0.0004 0.0011 -0.0034 152. O18 (px) -0.0072 0.0018 0.0000 -0.0016 -0.0015 -0.0008 -0.0023 -0.0073 153. O18 (py) 0.0129 0.0010 0.0014 -0.0015 -0.0024 0.0008 -0.0024 0.0071 154. O18 (pz) -0.0200 -0.0000 -0.0010 0.0001 0.0009 0.0009 -0.0027 0.0047 155. O18 (px) -0.0053 0.0013 -0.0003 -0.0012 -0.0008 -0.0003 -0.0005 -0.0041 156. O18 (py) 0.0096 0.0008 0.0011 -0.0013 -0.0019 0.0006 -0.0024 0.0062 157. O18 (pz) -0.0157 0.0003 -0.0008 0.0000 0.0006 0.0007 -0.0012 0.0021 158. O18 (d5) -0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0001 0.0000 159. O18 (d2) 0.0003 0.0000 0.0000 -0.0000 -0.0001 -0.0001 0.0001 -0.0004 160. O18 (d3) 0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 161. O18 (d4) 0.0000 -0.0001 -0.0000 0.0001 0.0000 0.0000 0.0001 0.0002 162. O18 (d1) -0.0005 -0.0001 -0.0000 0.0001 0.0001 -0.0000 -0.0001 0.0001 AO 73 74 75 76 77 78 79 80 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0214 0.0044 0.0041 0.0036 0.0091 -0.0031 0.0099 0.0003 2. C 1 (S) -0.0261 -0.0221 -0.0087 -0.0021 -0.0153 -0.0002 -0.0070 -0.0006 3. C 1 (S) -0.0072 0.0158 -0.0240 -0.0453 -0.0010 -0.0086 -0.0202 0.0022 4. C 1 (px) -0.0196 0.0180 0.0069 0.0041 0.0039 0.0154 -0.0178 0.0005 5. C 1 (py) -0.0309 -0.0145 -0.0051 -0.0146 -0.0096 0.0005 -0.0109 0.0001 6. C 1 (pz) 0.0164 -0.0019 -0.0093 -0.0126 0.0035 -0.0086 -0.0076 0.0006 7. C 1 (px) 0.0074 -0.0134 0.0076 0.0108 -0.0017 0.0001 0.0037 -0.0001 8. C 1 (py) 0.0015 -0.0026 0.0033 -0.0054 -0.0021 -0.0008 -0.0006 0.0006 9. C 1 (pz) 0.0041 -0.0014 0.0008 -0.0051 -0.0003 0.0011 -0.0078 0.0002 10. C 1 (d5) -0.0020 -0.0006 0.0000 0.0009 -0.0018 0.0017 0.0001 -0.0001 11. C 1 (d2) 0.0026 0.0022 -0.0010 0.0006 0.0032 -0.0020 0.0016 0.0000 12. C 1 (d3) -0.0017 -0.0010 0.0007 0.0015 0.0009 0.0005 0.0017 -0.0001 13. C 1 (d4) 0.0007 0.0001 0.0005 -0.0013 0.0031 -0.0003 0.0003 -0.0001 14. C 1 (d1) 0.0045 0.0012 0.0015 0.0026 0.0013 -0.0005 0.0026 -0.0000 15. C 2 (S) 0.0115 0.0102 -0.0008 0.0047 0.0082 -0.0054 0.0059 -0.0002 16. C 2 (S) -0.0184 -0.0215 -0.0009 -0.0142 -0.0209 0.0054 -0.0111 0.0001 17. C 2 (S) -0.0361 -0.0876 0.0187 -0.0053 -0.0404 0.0098 -0.0078 -0.0023 18. C 2 (px) 0.0286 0.0368 0.0115 0.0326 0.0158 0.0090 0.0316 0.0005 19. C 2 (py) 0.0182 -0.0000 0.0015 -0.0035 -0.0019 -0.0039 0.0048 0.0008 20. C 2 (pz) 0.0192 0.0294 0.0055 0.0134 0.0127 0.0156 0.0078 0.0001 21. C 2 (px) 0.0118 0.0431 -0.0043 0.0229 0.0178 0.0032 0.0171 0.0004 22. C 2 (py) 0.0105 0.0007 0.0078 -0.0071 -0.0027 0.0028 -0.0018 0.0007 23. C 2 (pz) 0.0199 0.0340 0.0032 0.0026 0.0143 0.0053 0.0052 0.0013 24. C 2 (d5) 0.0000 0.0009 0.0021 0.0017 0.0006 0.0017 0.0007 -0.0004 25. C 2 (d2) 0.0028 0.0039 0.0033 0.0054 0.0021 0.0011 0.0027 -0.0003 26. C 2 (d3) -0.0004 -0.0004 0.0000 -0.0000 -0.0006 -0.0009 0.0003 0.0004 27. C 2 (d4) 0.0011 0.0042 0.0035 0.0035 0.0012 0.0009 0.0013 0.0005 28. C 2 (d1) 0.0040 0.0030 0.0056 0.0060 0.0014 0.0019 0.0037 0.0001 29. C 3 (S) 0.0029 0.0044 -0.0069 0.0046 0.0043 -0.0062 0.0040 -0.0004 30. C 3 (S) -0.0100 -0.0090 0.0181 -0.0143 -0.0101 0.0132 -0.0111 0.0004 31. C 3 (S) -0.0142 -0.0461 0.0429 -0.0049 -0.0186 0.0209 -0.0069 -0.0017 32. C 3 (px) 0.0220 0.0050 -0.0282 0.0203 0.0095 -0.0158 0.0208 -0.0019 33. C 3 (py) -0.0581 -0.0040 0.0358 -0.0237 0.0030 0.0291 -0.0349 -0.0005 34. C 3 (pz) -0.0105 0.0058 -0.0224 0.0066 -0.0007 -0.0151 -0.0027 -0.0005 35. C 3 (px) 0.0055 0.0123 -0.0193 0.0151 0.0033 -0.0085 0.0073 -0.0005 36. C 3 (py) -0.0244 -0.0038 0.0256 -0.0101 0.0019 0.0162 -0.0131 -0.0004 37. C 3 (pz) 0.0064 0.0176 -0.0242 -0.0006 0.0040 -0.0116 0.0003 0.0006 38. C 3 (d5) -0.0025 -0.0015 0.0005 0.0001 0.0007 -0.0006 -0.0004 -0.0004 39. C 3 (d2) -0.0005 0.0009 -0.0010 0.0008 -0.0013 -0.0007 -0.0014 -0.0002 40. C 3 (d3) -0.0037 0.0009 0.0064 -0.0034 -0.0003 0.0028 -0.0025 0.0001 41. C 3 (d4) -0.0043 0.0047 0.0107 -0.0064 0.0010 0.0054 -0.0039 0.0001 42. C 3 (d1) 0.0020 0.0000 0.0038 -0.0008 0.0012 0.0001 0.0011 -0.0002 43. C 4 (S) -0.0064 -0.0314 -0.0339 -0.0414 -0.0097 -0.0083 -0.0172 -0.0007 44. C 4 (S) 0.0300 0.0629 0.0705 0.0924 0.0285 0.0254 0.0435 0.0010 45. C 4 (S) 0.0188 0.0800 0.0660 0.0572 0.0307 0.0236 0.0218 0.0015 46. C 4 (px) -0.0578 -0.0700 -0.0929 -0.1054 -0.0284 -0.0310 -0.0616 -0.0081 47. C 4 (py) -0.0664 -0.1013 -0.1099 -0.1349 -0.0335 -0.0278 -0.0562 -0.0071 48. C 4 (pz) -0.0715 -0.1000 -0.1192 -0.1314 -0.0569 -0.0601 -0.0650 0.0113 49. C 4 (px) -0.0157 -0.0065 -0.0578 -0.0435 -0.0030 -0.0202 -0.0232 -0.0023 50. C 4 (py) -0.0234 -0.0631 -0.0617 -0.0504 -0.0198 -0.0195 -0.0179 -0.0039 51. C 4 (pz) -0.0318 -0.0411 -0.0587 -0.0512 -0.0219 -0.0268 -0.0255 0.0042 52. C 4 (d5) -0.0003 0.0082 0.0052 -0.0110 0.0029 0.0025 -0.0052 0.0005 53. C 4 (d2) 0.0053 -0.0050 0.0119 0.0041 -0.0018 0.0050 0.0015 -0.0003 54. C 4 (d3) 0.0070 0.0122 0.0030 0.0005 0.0046 0.0004 0.0009 0.0007 55. C 4 (d4) -0.0014 -0.0097 0.0091 -0.0032 -0.0045 0.0029 -0.0016 0.0002 56. C 4 (d1) 0.0068 -0.0005 0.0007 0.0109 0.0006 0.0004 0.0059 -0.0003 57. C 5 (S) -0.0058 0.0161 0.0541 -0.0257 0.0064 0.0160 -0.0105 0.0025 58. C 5 (S) 0.0299 -0.0353 -0.1134 0.0601 -0.0172 -0.0467 0.0273 -0.0047 59. C 5 (S) 0.0126 -0.0219 -0.1098 0.0208 -0.0185 -0.0366 0.0019 -0.0031 60. C 5 (px) 0.0230 -0.0209 -0.0905 0.0398 -0.0103 -0.0281 0.0045 -0.0009 61. C 5 (py) 0.1016 -0.0855 -0.2456 0.1196 -0.0245 -0.0978 0.0732 -0.0005 62. C 5 (pz) -0.0455 0.0398 0.1021 -0.0443 0.0107 0.0651 -0.0248 0.0104 63. C 5 (px) 0.0068 0.0038 -0.0580 0.0031 -0.0020 -0.0182 -0.0054 0.0009 64. C 5 (py) 0.0324 -0.0581 -0.1098 0.0424 -0.0168 -0.0422 0.0255 -0.0013 65. C 5 (pz) -0.0236 0.0193 0.0412 -0.0213 0.0011 0.0262 -0.0151 0.0050 66. C 5 (d5) -0.0055 0.0022 0.0009 -0.0099 0.0006 0.0004 -0.0053 0.0001 67. C 5 (d2) -0.0032 -0.0079 0.0077 0.0052 -0.0033 0.0030 0.0009 -0.0004 68. C 5 (d3) -0.0047 0.0068 0.0090 0.0091 0.0030 0.0031 0.0040 -0.0002 69. C 5 (d4) -0.0069 0.0106 0.0014 -0.0079 0.0041 0.0017 -0.0042 0.0004 70. C 5 (d1) 0.0048 0.0114 -0.0081 0.0059 0.0047 -0.0038 0.0029 0.0000 71. C 6 (S) -0.1457 -0.0007 0.0004 -0.0022 -0.0084 0.0071 -0.0158 0.0001 72. C 6 (S) 0.1899 0.0008 0.0000 0.0020 0.0050 -0.0041 0.0098 0.0001 73. C 6 (S) 0.1522 0.0176 -0.0197 0.0586 0.0146 -0.0162 0.0423 -0.0004 74. C 6 (px) 0.0176 0.3952 -0.0046 -0.0029 0.1540 0.0025 -0.0007 0.0087 75. C 6 (py) -0.0197 -0.0046 0.3880 0.0014 0.0004 0.1582 -0.0058 0.0014 76. C 6 (pz) 0.0586 -0.0029 0.0014 0.3890 0.0071 -0.0072 0.1866 -0.0035 77. C 6 (px) 0.0146 0.1540 0.0004 0.0071 0.0651 0.0009 0.0063 0.0026 78. C 6 (py) -0.0162 0.0025 0.1582 -0.0072 0.0009 0.0691 -0.0080 0.0005 79. C 6 (pz) 0.0423 -0.0007 -0.0058 0.1866 0.0063 -0.0080 0.0955 -0.0016 80. C 6 (d5) -0.0004 0.0087 0.0014 -0.0035 0.0026 0.0005 -0.0016 0.0011 81. C 6 (d2) 0.0016 -0.0064 0.0119 0.0117 -0.0022 0.0041 0.0047 -0.0004 82. C 6 (d3) -0.0001 0.0118 0.0105 0.0008 0.0046 0.0034 0.0005 0.0003 83. C 6 (d4) -0.0025 0.0012 0.0085 -0.0092 0.0002 0.0034 -0.0044 0.0005 84. C 6 (d1) 0.0040 0.0069 -0.0051 0.0131 0.0033 -0.0022 0.0067 -0.0005 85. H 7 (S) 0.0268 0.0226 0.0163 0.0237 0.0028 0.0073 0.0238 0.0017 86. H 7 (S) 0.0213 0.0179 0.0141 0.0198 0.0077 0.0012 0.0160 0.0012 87. H 7 (px) -0.0002 0.0006 0.0002 0.0004 0.0008 -0.0002 -0.0000 0.0000 88. H 7 (py) -0.0002 -0.0010 -0.0001 -0.0003 0.0000 -0.0004 -0.0004 -0.0001 89. H 7 (pz) 0.0003 0.0008 0.0001 0.0006 0.0003 0.0006 0.0003 -0.0000 90. H 8 (S) -0.0192 0.0040 -0.0258 -0.0415 -0.0077 -0.0201 -0.0130 0.0118 91. H 8 (S) -0.0131 0.0199 -0.0237 -0.0534 0.0020 -0.0133 -0.0215 0.0063 92. H 8 (px) -0.0016 -0.0037 -0.0021 -0.0023 -0.0017 -0.0011 -0.0012 0.0002 93. H 8 (py) -0.0013 -0.0021 -0.0034 -0.0036 -0.0005 -0.0006 -0.0016 -0.0005 94. H 8 (pz) -0.0012 -0.0020 -0.0027 -0.0044 -0.0008 -0.0009 -0.0025 -0.0003 95. H 9 (S) -0.0359 -0.0024 0.0052 -0.0070 -0.0013 0.0029 -0.0168 -0.0016 96. H 9 (S) -0.0215 -0.0033 0.0070 -0.0010 0.0016 0.0008 -0.0065 -0.0014 97. H 9 (px) 0.0010 -0.0000 -0.0008 0.0008 0.0003 -0.0003 0.0008 -0.0001 98. H 9 (py) -0.0014 -0.0000 0.0019 -0.0010 0.0001 0.0013 -0.0011 -0.0000 99. H 9 (pz) 0.0021 0.0004 -0.0008 0.0013 0.0004 -0.0008 0.0014 -0.0000 100. H10 (S) -0.0115 0.0343 0.0174 -0.0272 0.0126 0.0148 -0.0015 0.0049 101. H10 (S) -0.0064 0.0434 0.0071 -0.0390 0.0184 0.0063 -0.0107 0.0038 102. H10 (px) 0.0002 -0.0016 -0.0014 0.0017 -0.0008 0.0001 0.0009 0.0001 103. H10 (py) 0.0026 -0.0019 -0.0072 0.0031 -0.0005 -0.0029 0.0019 0.0000 104. H10 (pz) -0.0009 0.0013 0.0022 -0.0022 0.0005 0.0014 -0.0016 0.0002 105. H11 (S) -0.0031 0.0132 0.0046 0.0067 0.0012 0.0185 -0.0024 -0.0015 106. H11 (S) 0.0004 0.0096 0.0012 0.0105 0.0032 0.0088 0.0020 -0.0019 107. H11 (px) 0.0013 0.0011 0.0004 0.0016 0.0003 0.0004 0.0014 0.0000 108. H11 (py) 0.0006 0.0004 -0.0000 -0.0000 -0.0000 0.0001 0.0002 0.0001 109. H11 (pz) 0.0008 0.0000 0.0001 0.0007 0.0008 -0.0008 0.0008 -0.0000 110. H12 (S) 0.0504 -0.0043 -0.0375 0.0232 -0.0077 -0.0249 0.0292 0.0008 111. H12 (S) 0.0273 -0.0022 -0.0328 0.0200 -0.0008 -0.0173 0.0183 0.0002 112. H12 (px) 0.0006 0.0006 -0.0011 0.0005 0.0004 -0.0006 0.0007 -0.0000 113. H12 (py) 0.0009 0.0001 0.0004 -0.0005 -0.0007 0.0000 0.0000 0.0001 114. H12 (pz) -0.0008 0.0001 -0.0006 0.0005 0.0001 -0.0004 -0.0001 -0.0000 115. H13 (S) -0.0147 -0.0211 -0.0376 -0.0041 0.0060 0.0026 0.0020 -0.0116 116. H13 (S) -0.0085 -0.0201 -0.0418 0.0011 -0.0029 -0.0077 0.0010 -0.0052 117. H13 (px) -0.0012 -0.0029 -0.0020 -0.0023 -0.0013 -0.0009 -0.0015 -0.0001 118. H13 (py) -0.0014 -0.0023 -0.0038 -0.0031 -0.0017 -0.0021 -0.0016 0.0005 119. H13 (pz) -0.0018 -0.0024 -0.0029 -0.0047 -0.0010 -0.0009 -0.0021 0.0000 120. H14 (S) -0.0150 0.0139 0.0423 0.0091 0.0034 -0.0024 -0.0002 -0.0084 121. H14 (S) -0.0123 0.0137 0.0437 0.0144 0.0056 0.0092 0.0032 -0.0027 122. H14 (px) 0.0005 -0.0017 -0.0021 0.0012 -0.0008 -0.0012 0.0001 -0.0003 123. H14 (py) 0.0024 -0.0015 -0.0071 0.0025 -0.0005 -0.0036 0.0016 -0.0004 124. H14 (pz) -0.0011 0.0006 0.0028 -0.0025 -0.0000 0.0007 -0.0012 -0.0002 125. H15 (S) 0.0501 -0.2839 0.1748 -0.1131 -0.1100 0.0683 -0.0553 -0.0044 126. H15 (S) -0.0027 -0.1236 0.0747 -0.0414 -0.0472 0.0285 -0.0223 -0.0021 127. H15 (px) 0.0072 -0.0047 0.0097 -0.0082 -0.0018 0.0038 -0.0036 0.0000 128. H15 (py) -0.0046 0.0098 0.0042 0.0048 0.0037 0.0018 0.0019 0.0002 129. H15 (pz) 0.0038 -0.0086 0.0051 0.0084 -0.0031 0.0018 0.0040 -0.0003 130. H16 (S) 0.0609 0.2099 -0.0665 -0.2748 0.0772 -0.0215 -0.1236 0.0086 131. H16 (S) -0.0027 0.0850 -0.0286 -0.1100 0.0299 -0.0085 -0.0483 0.0049 132. H16 (px) -0.0054 0.0036 0.0014 0.0114 0.0014 0.0005 0.0052 0.0000 133. H16 (py) 0.0016 0.0015 0.0097 -0.0038 0.0004 0.0039 -0.0020 0.0001 134. H16 (pz) 0.0080 0.0123 -0.0039 -0.0062 0.0050 -0.0015 -0.0025 0.0002 135. O17 (S) 0.0043 0.0009 -0.0054 0.0004 -0.0003 -0.0034 -0.0014 0.0001 136. O17 (S) -0.0114 -0.0001 0.0121 0.0000 -0.0006 0.0075 -0.0010 -0.0000 137. O17 (S) -0.0107 -0.0079 0.0225 0.0005 -0.0016 0.0095 -0.0008 0.0005 138. O17 (px) -0.0064 0.0031 -0.0229 0.0082 -0.0239 -0.0075 -0.0190 0.0014 139. O17 (py) 0.0447 -0.0051 0.0137 0.0097 0.0190 -0.0094 0.0316 -0.0015 140. O17 (pz) 0.0273 0.0204 -0.0010 -0.0122 -0.0216 0.0075 -0.0183 0.0017 141. O17 (px) -0.0072 -0.0017 -0.0097 0.0093 -0.0182 -0.0012 -0.0131 0.0006 142. O17 (py) 0.0338 -0.0085 0.0128 0.0112 0.0125 -0.0059 0.0245 -0.0013 143. O17 (pz) 0.0196 0.0149 -0.0020 -0.0094 -0.0158 0.0046 -0.0129 0.0014 144. O17 (d5) -0.0004 0.0009 -0.0006 -0.0003 -0.0005 0.0000 -0.0009 0.0000 145. O17 (d2) -0.0001 0.0004 -0.0003 -0.0003 0.0002 -0.0002 -0.0004 0.0001 146. O17 (d3) 0.0006 -0.0000 0.0009 -0.0006 -0.0003 0.0004 -0.0006 0.0000 147. O17 (d4) -0.0009 0.0004 0.0005 -0.0004 -0.0001 0.0008 -0.0009 0.0000 148. O17 (d1) 0.0003 -0.0005 -0.0010 0.0007 -0.0011 -0.0004 -0.0000 0.0000 149. O18 (S) -0.0015 0.0003 -0.0008 -0.0003 -0.0019 -0.0003 -0.0030 0.0001 150. O18 (S) 0.0132 -0.0003 0.0018 0.0000 0.0049 -0.0023 0.0068 -0.0001 151. O18 (S) 0.0250 -0.0001 0.0037 0.0048 0.0081 -0.0043 0.0136 -0.0007 152. O18 (px) 0.0509 0.0009 -0.0053 -0.0068 0.0218 -0.0229 0.0161 0.0004 153. O18 (py) 0.0121 -0.0011 -0.0012 0.0086 -0.0041 -0.0060 -0.0010 -0.0001 154. O18 (pz) -0.0039 0.0086 0.0016 -0.0043 0.0195 -0.0020 -0.0142 0.0001 155. O18 (px) 0.0288 0.0037 -0.0052 -0.0081 0.0151 -0.0147 0.0078 0.0004 156. O18 (py) 0.0091 -0.0000 -0.0015 0.0070 -0.0026 -0.0041 -0.0009 -0.0001 157. O18 (pz) -0.0006 0.0070 0.0005 -0.0027 0.0150 -0.0031 -0.0073 0.0000 158. O18 (d5) 0.0010 0.0004 -0.0002 -0.0004 0.0009 -0.0004 -0.0003 0.0000 159. O18 (d2) 0.0014 -0.0002 -0.0001 -0.0001 -0.0001 -0.0005 0.0010 -0.0000 160. O18 (d3) -0.0003 -0.0002 -0.0001 0.0000 -0.0002 -0.0001 -0.0001 0.0000 161. O18 (d4) -0.0018 -0.0001 0.0002 0.0004 -0.0007 0.0007 -0.0004 -0.0000 162. O18 (d1) 0.0003 0.0004 0.0003 0.0002 0.0003 0.0002 0.0003 -0.0000 AO 81 82 83 84 85 86 87 88 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0003 -0.0000 0.0003 0.0005 0.0084 0.0111 -0.0002 0.0016 2. C 1 (S) -0.0004 0.0002 -0.0010 -0.0011 -0.0311 -0.0315 0.0014 -0.0027 3. C 1 (S) -0.0042 0.0007 0.0001 -0.0021 -0.0119 -0.0189 0.0012 -0.0034 4. C 1 (px) 0.0000 0.0001 -0.0004 0.0015 0.0106 -0.0141 -0.0013 0.0011 5. C 1 (py) -0.0016 0.0013 -0.0005 0.0001 -0.0287 -0.0310 0.0018 -0.0054 6. C 1 (pz) -0.0012 0.0006 -0.0018 -0.0003 -0.0185 -0.0047 0.0020 -0.0040 7. C 1 (px) 0.0016 0.0000 -0.0006 -0.0001 0.0098 0.0143 -0.0003 0.0003 8. C 1 (py) -0.0006 0.0003 0.0002 -0.0008 0.0025 0.0100 0.0006 -0.0015 9. C 1 (pz) 0.0000 -0.0004 -0.0004 -0.0002 -0.0110 -0.0061 0.0005 -0.0009 10. C 1 (d5) -0.0002 0.0001 -0.0005 0.0002 -0.0055 -0.0058 0.0002 0.0001 11. C 1 (d2) -0.0001 0.0001 0.0001 -0.0001 0.0070 0.0053 0.0000 -0.0002 12. C 1 (d3) -0.0001 0.0002 0.0000 -0.0001 0.0070 -0.0019 -0.0004 -0.0006 13. C 1 (d4) 0.0001 -0.0000 0.0004 -0.0000 -0.0154 -0.0042 0.0005 0.0008 14. C 1 (d1) -0.0002 -0.0000 -0.0002 -0.0000 0.0074 0.0118 0.0002 -0.0003 15. C 2 (S) -0.0012 0.0007 -0.0015 -0.0002 -0.0718 -0.0055 0.0090 0.0083 16. C 2 (S) 0.0023 -0.0021 0.0037 -0.0008 0.1429 0.0141 -0.0131 -0.0115 17. C 2 (S) 0.0051 -0.0015 0.0020 -0.0015 0.0635 -0.0151 -0.0081 -0.0061 18. C 2 (px) -0.0073 0.0037 -0.0080 0.0005 0.2529 0.0838 -0.0047 -0.0125 19. C 2 (py) 0.0021 -0.0021 0.0036 -0.0006 0.2504 0.1066 -0.0128 -0.0026 20. C 2 (pz) -0.0039 0.0003 -0.0041 0.0009 -0.0039 0.0019 -0.0004 -0.0013 21. C 2 (px) -0.0042 0.0018 -0.0037 0.0017 0.0981 0.0252 -0.0014 -0.0049 22. C 2 (py) 0.0007 -0.0013 0.0018 -0.0008 0.1052 0.0425 -0.0054 -0.0010 23. C 2 (pz) -0.0027 0.0008 -0.0012 0.0001 0.0161 0.0111 -0.0005 -0.0010 24. C 2 (d5) 0.0000 -0.0002 -0.0000 0.0003 -0.0067 -0.0032 0.0002 0.0002 25. C 2 (d2) 0.0005 0.0000 0.0002 0.0004 0.0003 0.0005 -0.0002 0.0002 26. C 2 (d3) -0.0000 0.0002 0.0001 -0.0004 0.0012 0.0009 0.0001 -0.0002 27. C 2 (d4) 0.0004 0.0003 0.0003 -0.0000 0.0028 0.0013 -0.0002 0.0002 28. C 2 (d1) 0.0002 -0.0000 0.0001 -0.0001 0.0127 0.0061 -0.0004 -0.0002 29. C 3 (S) -0.0005 0.0007 0.0010 0.0018 -0.0030 0.0013 0.0001 -0.0005 30. C 3 (S) 0.0019 -0.0022 -0.0016 -0.0049 0.0141 0.0043 -0.0005 0.0007 31. C 3 (S) 0.0038 -0.0029 -0.0008 -0.0043 -0.0084 -0.0032 -0.0000 0.0015 32. C 3 (px) -0.0016 0.0042 0.0023 0.0066 0.0099 0.0021 -0.0010 0.0012 33. C 3 (py) 0.0025 -0.0038 -0.0031 -0.0044 0.0120 0.0113 -0.0003 0.0000 34. C 3 (pz) -0.0025 0.0046 0.0028 0.0063 0.0134 0.0227 0.0003 -0.0005 35. C 3 (px) -0.0005 0.0019 -0.0004 0.0030 0.0028 0.0007 -0.0002 0.0003 36. C 3 (py) 0.0014 -0.0019 -0.0008 -0.0022 -0.0076 0.0010 0.0002 0.0007 37. C 3 (pz) -0.0022 0.0015 0.0012 0.0028 0.0224 0.0153 -0.0006 -0.0005 38. C 3 (d5) 0.0004 0.0005 -0.0003 -0.0000 0.0006 0.0006 0.0001 -0.0001 39. C 3 (d2) 0.0003 0.0001 -0.0006 0.0001 0.0005 0.0010 0.0000 -0.0000 40. C 3 (d3) -0.0001 0.0005 0.0004 0.0001 -0.0012 -0.0011 0.0000 -0.0001 41. C 3 (d4) -0.0001 0.0003 0.0002 0.0001 0.0013 -0.0000 -0.0001 0.0000 42. C 3 (d1) 0.0003 0.0005 0.0002 -0.0001 0.0017 0.0033 -0.0000 0.0001 43. C 4 (S) -0.0044 -0.0058 0.0016 -0.0052 0.0085 0.0030 0.0011 -0.0002 44. C 4 (S) 0.0078 0.0100 -0.0026 0.0086 -0.0279 -0.0070 -0.0013 0.0014 45. C 4 (S) 0.0060 0.0079 0.0002 0.0058 -0.0122 -0.0017 -0.0014 0.0009 46. C 4 (px) 0.0020 -0.0123 0.0080 0.0006 -0.0482 -0.0366 -0.0058 0.0031 47. C 4 (py) -0.0109 -0.0031 -0.0090 0.0009 -0.0117 -0.0213 0.0018 -0.0017 48. C 4 (pz) -0.0055 -0.0011 0.0035 -0.0127 -0.0044 0.0016 -0.0012 0.0006 49. C 4 (px) -0.0008 -0.0054 0.0035 0.0009 -0.0084 -0.0103 -0.0028 0.0010 50. C 4 (py) -0.0046 -0.0020 -0.0051 0.0004 -0.0018 -0.0067 0.0010 -0.0010 51. C 4 (pz) -0.0026 -0.0013 0.0014 -0.0048 -0.0107 -0.0043 -0.0003 0.0004 52. C 4 (d5) -0.0005 0.0005 0.0002 -0.0004 -0.0030 -0.0003 0.0003 0.0001 53. C 4 (d2) 0.0009 -0.0003 0.0005 -0.0000 0.0033 0.0012 -0.0005 -0.0001 54. C 4 (d3) -0.0001 0.0006 0.0001 -0.0001 0.0072 0.0039 -0.0000 -0.0001 55. C 4 (d4) 0.0005 -0.0000 0.0006 -0.0006 0.0126 0.0045 -0.0007 -0.0004 56. C 4 (d1) 0.0001 -0.0000 -0.0006 0.0005 0.0069 0.0037 -0.0000 -0.0001 57. C 5 (S) 0.0017 0.0045 0.0055 -0.0050 -0.0003 0.0015 -0.0000 -0.0000 58. C 5 (S) -0.0027 -0.0080 -0.0094 0.0085 -0.0040 -0.0077 0.0001 0.0001 59. C 5 (S) -0.0033 -0.0072 -0.0080 0.0049 0.0070 -0.0087 -0.0005 -0.0009 60. C 5 (px) 0.0067 -0.0060 -0.0099 -0.0100 0.0010 -0.0010 0.0001 -0.0003 61. C 5 (py) -0.0067 -0.0116 -0.0024 0.0072 -0.0047 -0.0067 -0.0003 0.0001 62. C 5 (pz) -0.0060 -0.0081 0.0095 -0.0071 -0.0016 -0.0082 -0.0001 -0.0001 63. C 5 (px) 0.0010 -0.0026 -0.0044 -0.0045 0.0169 0.0038 -0.0005 -0.0011 64. C 5 (py) -0.0029 -0.0059 -0.0012 0.0026 -0.0086 -0.0084 0.0000 0.0001 65. C 5 (pz) -0.0022 -0.0030 0.0034 -0.0036 0.0046 -0.0006 -0.0000 -0.0002 66. C 5 (d5) -0.0004 0.0003 0.0003 -0.0001 -0.0004 0.0002 0.0000 -0.0000 67. C 5 (d2) 0.0010 0.0001 -0.0005 -0.0004 0.0009 0.0011 -0.0000 0.0000 68. C 5 (d3) 0.0004 0.0009 -0.0000 0.0007 0.0011 0.0009 0.0000 -0.0000 69. C 5 (d4) -0.0006 0.0001 0.0003 -0.0001 0.0010 0.0001 -0.0000 -0.0000 70. C 5 (d1) -0.0002 0.0004 -0.0003 0.0008 0.0014 0.0013 0.0000 -0.0001 71. C 6 (S) -0.0013 0.0000 0.0020 -0.0029 -0.0075 -0.0052 0.0001 -0.0000 72. C 6 (S) 0.0018 -0.0008 -0.0012 0.0017 0.0176 0.0107 -0.0002 -0.0005 73. C 6 (S) 0.0016 -0.0001 -0.0025 0.0040 0.0268 0.0213 -0.0002 -0.0002 74. C 6 (px) -0.0064 0.0118 0.0012 0.0069 0.0226 0.0179 0.0006 -0.0010 75. C 6 (py) 0.0119 0.0105 0.0085 -0.0051 0.0163 0.0141 0.0002 -0.0001 76. C 6 (pz) 0.0117 0.0008 -0.0092 0.0131 0.0237 0.0198 0.0004 -0.0003 77. C 6 (px) -0.0022 0.0046 0.0002 0.0033 0.0028 0.0077 0.0008 0.0000 78. C 6 (py) 0.0041 0.0034 0.0034 -0.0022 0.0073 0.0012 -0.0002 -0.0004 79. C 6 (pz) 0.0047 0.0005 -0.0044 0.0067 0.0238 0.0160 -0.0000 -0.0004 80. C 6 (d5) -0.0004 0.0003 0.0005 -0.0005 0.0017 0.0012 0.0000 -0.0001 81. C 6 (d2) 0.0014 0.0003 -0.0001 -0.0000 -0.0015 0.0001 -0.0001 0.0002 82. C 6 (d3) 0.0003 0.0015 -0.0001 0.0002 0.0008 0.0012 0.0001 -0.0001 83. C 6 (d4) -0.0001 -0.0001 0.0013 -0.0005 -0.0008 -0.0003 -0.0002 0.0001 84. C 6 (d1) -0.0000 0.0002 -0.0005 0.0016 -0.0005 -0.0004 -0.0000 -0.0000 85. H 7 (S) -0.0015 0.0008 -0.0008 -0.0005 0.3815 0.1294 -0.0170 -0.0146 86. H 7 (S) 0.0001 0.0012 -0.0003 -0.0004 0.1294 0.0606 -0.0047 -0.0041 87. H 7 (px) -0.0001 0.0001 -0.0002 -0.0000 -0.0170 -0.0047 0.0011 0.0007 88. H 7 (py) 0.0002 -0.0001 0.0001 -0.0000 -0.0146 -0.0041 0.0007 0.0009 89. H 7 (pz) -0.0001 -0.0000 -0.0001 0.0001 -0.0002 -0.0005 -0.0001 -0.0000 90. H 8 (S) -0.0048 0.0106 -0.0044 -0.0049 0.0150 0.0147 0.0019 -0.0013 91. H 8 (S) -0.0047 0.0039 -0.0006 -0.0036 0.0204 0.0097 0.0008 -0.0012 92. H 8 (px) 0.0001 0.0002 -0.0001 -0.0001 -0.0026 -0.0010 -0.0000 0.0001 93. H 8 (py) -0.0003 -0.0003 -0.0002 0.0001 -0.0010 -0.0012 0.0000 -0.0000 94. H 8 (pz) -0.0001 -0.0007 0.0005 -0.0003 -0.0008 -0.0007 -0.0001 0.0001 95. H 9 (S) 0.0003 0.0030 0.0000 0.0021 0.0130 0.0188 0.0002 -0.0002 96. H 9 (S) 0.0005 0.0029 -0.0004 0.0017 -0.0065 0.0028 0.0008 -0.0003 97. H 9 (px) -0.0000 0.0001 0.0000 0.0002 -0.0007 -0.0007 -0.0000 0.0000 98. H 9 (py) 0.0001 -0.0001 -0.0001 -0.0002 -0.0012 -0.0010 -0.0000 -0.0000 99. H 9 (pz) 0.0000 0.0001 0.0000 0.0001 -0.0011 -0.0010 0.0000 -0.0000 100. H10 (S) -0.0118 -0.0053 0.0075 0.0078 -0.0036 -0.0094 -0.0000 0.0001 101. H10 (S) -0.0065 -0.0007 0.0050 0.0020 0.0036 -0.0020 -0.0002 -0.0002 102. H10 (px) -0.0004 -0.0006 0.0000 0.0003 -0.0007 -0.0007 0.0000 0.0000 103. H10 (py) -0.0001 -0.0003 -0.0001 0.0000 -0.0002 -0.0002 -0.0000 0.0000 104. H10 (pz) 0.0003 0.0001 0.0001 -0.0007 -0.0004 -0.0001 0.0000 0.0000 105. H11 (S) -0.0017 -0.0009 -0.0019 0.0018 -0.0378 -0.0333 -0.0025 -0.0042 106. H11 (S) -0.0007 -0.0006 -0.0018 0.0020 -0.0402 -0.0186 0.0008 0.0000 107. H11 (px) -0.0002 0.0001 -0.0003 0.0000 0.0091 0.0028 -0.0003 -0.0005 108. H11 (py) 0.0000 -0.0001 0.0001 -0.0001 0.0089 0.0032 -0.0006 -0.0003 109. H11 (pz) 0.0000 0.0001 -0.0000 0.0000 -0.0013 0.0016 0.0005 0.0005 110. H12 (S) -0.0012 0.0005 0.0012 0.0007 -0.0056 -0.0033 0.0002 0.0004 111. H12 (S) -0.0010 -0.0008 0.0004 0.0009 -0.0107 -0.0024 0.0004 0.0003 112. H12 (px) -0.0001 0.0001 0.0001 0.0002 0.0002 -0.0001 -0.0000 0.0000 113. H12 (py) 0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 114. H12 (pz) -0.0000 0.0002 0.0001 0.0002 0.0002 0.0007 0.0000 -0.0000 115. H13 (S) -0.0018 -0.0004 -0.0088 0.0111 -0.0515 -0.0358 0.0009 0.0002 116. H13 (S) -0.0019 -0.0024 -0.0039 0.0042 -0.0386 -0.0236 0.0012 0.0004 117. H13 (px) 0.0001 -0.0004 0.0004 -0.0002 -0.0008 -0.0004 -0.0001 0.0001 118. H13 (py) -0.0003 -0.0003 0.0003 -0.0008 0.0010 0.0009 0.0001 -0.0000 119. H13 (pz) -0.0002 0.0001 -0.0002 0.0000 -0.0005 -0.0006 -0.0001 -0.0000 120. H14 (S) 0.0052 0.0100 -0.0070 0.0087 0.0066 0.0100 0.0002 0.0000 121. H14 (S) 0.0035 0.0060 -0.0019 0.0028 0.0099 0.0093 0.0001 -0.0002 122. H14 (px) 0.0003 0.0000 -0.0005 -0.0001 -0.0006 -0.0002 0.0000 0.0000 123. H14 (py) -0.0001 0.0000 -0.0005 0.0007 -0.0001 -0.0001 0.0000 0.0000 124. H14 (pz) -0.0001 0.0001 -0.0002 0.0004 0.0002 -0.0000 0.0000 -0.0000 125. H15 (S) 0.0084 -0.0052 0.0055 -0.0114 -0.0138 -0.0094 -0.0007 0.0009 126. H15 (S) 0.0047 -0.0027 0.0028 -0.0057 -0.0127 -0.0054 -0.0004 0.0009 127. H15 (px) 0.0002 0.0001 0.0003 -0.0003 0.0010 0.0004 -0.0000 -0.0000 128. H15 (py) 0.0001 0.0004 0.0001 0.0002 0.0012 0.0009 -0.0000 -0.0000 129. H15 (pz) 0.0006 -0.0001 -0.0002 0.0001 0.0007 0.0004 -0.0000 -0.0000 130. H16 (S) -0.0141 0.0037 0.0057 -0.0043 0.0077 0.0011 -0.0000 -0.0008 131. H16 (S) -0.0075 0.0020 0.0026 -0.0019 0.0070 0.0010 0.0002 -0.0007 132. H16 (px) 0.0002 0.0002 -0.0002 0.0003 0.0008 0.0005 0.0000 -0.0000 133. H16 (py) 0.0002 0.0003 0.0003 -0.0002 0.0005 0.0004 0.0000 0.0000 134. H16 (pz) -0.0004 0.0002 -0.0000 0.0002 0.0009 0.0005 0.0000 -0.0001 135. O17 (S) -0.0003 -0.0001 -0.0003 0.0001 -0.0048 -0.0071 -0.0001 0.0002 136. O17 (S) -0.0002 0.0004 0.0008 0.0005 0.0082 0.0106 0.0001 -0.0008 137. O17 (S) -0.0002 0.0006 0.0017 0.0005 0.0230 0.0287 -0.0000 -0.0015 138. O17 (px) 0.0008 -0.0010 -0.0029 0.0006 0.0023 0.0115 0.0004 -0.0011 139. O17 (py) 0.0010 -0.0013 0.0017 -0.0028 0.0466 0.0607 -0.0012 0.0020 140. O17 (pz) 0.0003 -0.0010 -0.0015 0.0017 0.0163 0.0083 -0.0017 0.0022 141. O17 (px) 0.0013 -0.0008 -0.0024 0.0002 -0.0056 0.0039 0.0004 -0.0005 142. O17 (py) 0.0011 -0.0006 0.0012 -0.0016 0.0344 0.0439 -0.0010 0.0016 143. O17 (pz) 0.0002 -0.0010 -0.0012 0.0008 0.0145 0.0072 -0.0013 0.0016 144. O17 (d5) -0.0001 0.0001 -0.0000 0.0002 0.0004 -0.0000 -0.0000 -0.0000 145. O17 (d2) -0.0000 -0.0000 -0.0001 -0.0001 -0.0008 -0.0002 0.0001 -0.0001 146. O17 (d3) 0.0000 -0.0001 -0.0001 -0.0001 0.0005 0.0008 -0.0000 0.0000 147. O17 (d4) 0.0000 -0.0000 -0.0001 -0.0000 0.0002 -0.0011 -0.0000 0.0000 148. O17 (d1) -0.0000 0.0000 -0.0000 0.0001 -0.0012 -0.0008 0.0000 0.0000 149. O18 (S) -0.0002 0.0000 0.0001 -0.0003 0.0036 -0.0065 0.0006 -0.0000 150. O18 (S) 0.0004 -0.0001 0.0001 0.0002 -0.0069 0.0170 -0.0007 0.0007 151. O18 (S) 0.0009 -0.0005 0.0003 0.0006 -0.0130 0.0235 -0.0006 0.0011 152. O18 (px) 0.0001 0.0003 0.0011 -0.0006 0.0101 0.0493 0.0011 -0.0017 153. O18 (py) -0.0000 -0.0011 -0.0006 0.0001 -0.0326 0.0483 0.0038 -0.0026 154. O18 (pz) 0.0007 -0.0001 0.0027 0.0002 -0.0225 -0.0012 0.0013 -0.0001 155. O18 (px) -0.0002 0.0003 0.0010 -0.0005 0.0043 0.0295 0.0007 -0.0011 156. O18 (py) 0.0002 -0.0009 -0.0004 0.0002 -0.0253 0.0330 0.0025 -0.0013 157. O18 (pz) 0.0005 -0.0001 0.0022 0.0001 -0.0139 0.0022 0.0009 0.0001 158. O18 (d5) -0.0000 0.0000 0.0000 0.0000 -0.0008 0.0005 0.0001 -0.0001 159. O18 (d2) -0.0000 -0.0000 -0.0000 -0.0000 0.0007 0.0013 -0.0000 0.0000 160. O18 (d3) -0.0000 0.0000 -0.0000 0.0000 -0.0005 0.0004 0.0001 -0.0001 161. O18 (d4) 0.0000 -0.0000 -0.0000 0.0000 -0.0004 -0.0015 -0.0000 0.0001 162. O18 (d1) 0.0000 0.0000 0.0000 -0.0000 0.0019 -0.0005 -0.0001 0.0002 AO 89 90 91 92 93 94 95 96 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0009 -0.0077 -0.0056 0.0000 -0.0006 0.0000 0.0042 0.0022 2. C 1 (S) -0.0024 0.0215 0.0144 0.0001 0.0009 -0.0006 -0.0166 -0.0102 3. C 1 (S) -0.0017 0.0418 0.0325 -0.0003 0.0006 -0.0005 -0.0420 -0.0204 4. C 1 (px) 0.0022 -0.0163 -0.0155 0.0005 0.0002 0.0003 0.0120 0.0139 5. C 1 (py) -0.0043 0.0264 0.0239 -0.0003 0.0001 -0.0002 0.0192 0.0241 6. C 1 (pz) -0.0015 0.0199 0.0160 -0.0005 0.0002 -0.0004 -0.0254 -0.0110 7. C 1 (px) -0.0000 0.0070 -0.0023 0.0009 -0.0008 -0.0005 0.0066 0.0055 8. C 1 (py) -0.0008 0.0159 0.0073 0.0002 -0.0004 -0.0003 -0.0188 -0.0102 9. C 1 (pz) -0.0001 0.0002 -0.0015 0.0003 0.0003 -0.0000 -0.0324 -0.0170 10. C 1 (d5) 0.0005 0.0014 0.0009 -0.0001 0.0002 -0.0002 -0.0009 -0.0008 11. C 1 (d2) -0.0003 0.0004 0.0004 -0.0001 -0.0001 0.0000 0.0043 0.0047 12. C 1 (d3) 0.0002 -0.0001 0.0010 -0.0002 0.0000 -0.0000 0.0058 0.0060 13. C 1 (d4) 0.0003 -0.0012 -0.0020 0.0002 -0.0001 0.0001 -0.0006 0.0000 14. C 1 (d1) 0.0000 0.0006 -0.0013 -0.0000 0.0001 -0.0002 -0.0001 -0.0011 15. C 2 (S) -0.0010 0.0095 0.0067 -0.0010 0.0008 -0.0003 0.0011 0.0002 16. C 2 (S) 0.0011 -0.0301 -0.0138 0.0015 -0.0012 0.0017 -0.0175 -0.0079 17. C 2 (S) -0.0008 -0.0125 -0.0070 0.0020 -0.0010 0.0010 0.0312 0.0227 18. C 2 (px) -0.0002 0.0486 0.0501 -0.0070 0.0023 -0.0030 0.0175 0.0076 19. C 2 (py) -0.0012 -0.0118 -0.0109 0.0019 -0.0015 0.0006 0.0074 -0.0144 20. C 2 (pz) 0.0116 -0.0124 -0.0199 -0.0016 0.0016 -0.0016 -0.0197 -0.0053 21. C 2 (px) 0.0004 0.0086 0.0181 -0.0038 0.0015 -0.0011 0.0067 0.0059 22. C 2 (py) -0.0001 -0.0078 -0.0062 0.0007 -0.0005 0.0004 -0.0262 -0.0216 23. C 2 (pz) 0.0051 0.0051 -0.0017 -0.0010 0.0002 -0.0009 -0.0232 -0.0109 24. C 2 (d5) 0.0003 -0.0103 -0.0047 -0.0004 0.0003 0.0003 -0.0002 0.0006 25. C 2 (d2) -0.0001 -0.0084 -0.0049 -0.0000 -0.0000 0.0001 -0.0013 -0.0009 26. C 2 (d3) -0.0004 0.0066 0.0044 -0.0000 -0.0003 -0.0000 -0.0007 -0.0002 27. C 2 (d4) -0.0001 0.0055 0.0016 0.0003 -0.0005 -0.0002 0.0000 0.0003 28. C 2 (d1) 0.0002 -0.0072 -0.0020 -0.0006 -0.0002 0.0004 0.0032 0.0008 29. C 3 (S) -0.0001 0.0010 -0.0005 0.0001 0.0001 -0.0002 -0.0709 -0.0003 30. C 3 (S) 0.0001 0.0021 0.0022 -0.0000 0.0002 0.0001 0.1426 0.0082 31. C 3 (S) 0.0003 -0.0253 -0.0148 -0.0002 0.0005 0.0010 0.0786 0.0014 32. C 3 (px) 0.0009 0.0003 0.0001 -0.0003 -0.0003 -0.0003 0.0477 0.0219 33. C 3 (py) -0.0001 -0.0014 -0.0011 0.0000 0.0001 0.0006 0.1412 0.0632 34. C 3 (pz) -0.0014 0.0002 0.0024 -0.0006 -0.0003 -0.0000 0.3277 0.1423 35. C 3 (px) 0.0004 0.0042 0.0021 -0.0002 -0.0003 -0.0003 0.0195 0.0091 36. C 3 (py) 0.0006 -0.0118 -0.0060 -0.0003 0.0001 0.0007 0.0490 0.0189 37. C 3 (pz) -0.0006 0.0047 0.0052 -0.0002 0.0000 -0.0002 0.1115 0.0416 38. C 3 (d5) -0.0000 0.0006 -0.0003 -0.0000 -0.0000 -0.0000 0.0152 0.0105 39. C 3 (d2) -0.0001 -0.0001 -0.0004 0.0000 -0.0000 -0.0000 0.0039 0.0010 40. C 3 (d3) -0.0001 0.0011 0.0009 -0.0000 -0.0001 -0.0000 0.0098 0.0056 41. C 3 (d4) 0.0001 0.0012 0.0013 -0.0000 -0.0001 -0.0000 -0.0030 -0.0023 42. C 3 (d1) 0.0001 0.0005 -0.0004 0.0000 -0.0001 -0.0000 0.0032 0.0005 43. C 4 (S) 0.0007 -0.0691 -0.0040 -0.0072 0.0019 0.0094 0.0004 -0.0004 44. C 4 (S) -0.0012 0.1362 0.0139 0.0101 -0.0032 -0.0133 -0.0029 0.0008 45. C 4 (S) -0.0007 0.0609 -0.0005 0.0054 -0.0031 -0.0071 0.0076 0.0073 46. C 4 (px) -0.0024 -0.2075 -0.0935 0.0013 0.0051 0.0108 -0.0084 -0.0136 47. C 4 (py) 0.0018 0.0788 0.0307 0.0045 0.0100 -0.0058 0.0036 0.0004 48. C 4 (pz) -0.0016 0.2729 0.1260 0.0111 -0.0063 -0.0039 -0.0091 -0.0041 49. C 4 (px) -0.0008 -0.0827 -0.0352 0.0005 0.0021 0.0044 -0.0112 -0.0122 50. C 4 (py) 0.0005 0.0375 0.0150 0.0018 0.0046 -0.0026 0.0034 0.0016 51. C 4 (pz) -0.0005 0.1017 0.0461 0.0045 -0.0020 -0.0014 -0.0053 -0.0022 52. C 4 (d5) 0.0003 0.0063 0.0037 0.0000 -0.0001 -0.0002 -0.0004 0.0001 53. C 4 (d2) 0.0002 -0.0135 -0.0076 -0.0002 -0.0001 0.0004 -0.0013 -0.0009 54. C 4 (d3) -0.0002 0.0070 0.0046 -0.0002 -0.0005 -0.0002 0.0004 -0.0001 55. C 4 (d4) -0.0002 0.0033 0.0015 0.0002 -0.0004 0.0001 0.0007 0.0001 56. C 4 (d1) 0.0001 -0.0039 -0.0026 -0.0003 0.0001 -0.0002 0.0010 -0.0001 57. C 5 (S) -0.0001 0.0036 0.0018 0.0001 0.0001 -0.0004 0.0107 0.0085 58. C 5 (S) 0.0002 -0.0129 -0.0069 0.0001 0.0009 0.0006 -0.0357 -0.0181 59. C 5 (S) 0.0002 -0.0152 -0.0054 0.0001 0.0023 0.0006 -0.0254 -0.0199 60. C 5 (px) 0.0002 -0.0034 -0.0107 0.0006 0.0010 0.0000 -0.0314 -0.0342 61. C 5 (py) 0.0003 -0.0205 -0.0132 0.0003 0.0023 0.0005 0.0072 -0.0062 62. C 5 (pz) 0.0000 -0.0015 0.0123 -0.0007 0.0003 0.0003 -0.0514 -0.0572 63. C 5 (px) -0.0002 0.0170 0.0071 0.0006 0.0005 -0.0004 -0.0050 -0.0103 64. C 5 (py) 0.0000 -0.0152 -0.0091 0.0003 0.0017 0.0006 0.0241 0.0098 65. C 5 (pz) -0.0004 0.0130 0.0127 -0.0001 -0.0004 0.0000 -0.0219 -0.0246 66. C 5 (d5) -0.0001 0.0025 0.0021 0.0001 0.0000 0.0001 0.0109 0.0056 67. C 5 (d2) -0.0001 -0.0013 -0.0020 0.0000 -0.0001 -0.0000 0.0107 0.0039 68. C 5 (d3) 0.0000 -0.0010 -0.0013 -0.0001 -0.0002 -0.0002 0.0011 0.0026 69. C 5 (d4) 0.0000 0.0017 0.0021 -0.0000 0.0001 0.0000 0.0033 0.0008 70. C 5 (d1) 0.0000 -0.0004 -0.0000 -0.0001 -0.0001 -0.0001 0.0053 0.0039 71. C 6 (S) -0.0002 0.0074 0.0057 0.0004 0.0008 0.0006 0.0037 0.0025 72. C 6 (S) 0.0002 -0.0278 -0.0139 -0.0017 -0.0014 -0.0005 -0.0029 -0.0055 73. C 6 (S) 0.0003 -0.0192 -0.0131 -0.0016 -0.0013 -0.0012 -0.0359 -0.0215 74. C 6 (px) 0.0008 0.0040 0.0199 -0.0037 -0.0021 -0.0020 -0.0024 -0.0033 75. C 6 (py) 0.0001 -0.0258 -0.0237 -0.0021 -0.0034 -0.0027 0.0052 0.0070 76. C 6 (pz) 0.0006 -0.0415 -0.0534 -0.0023 -0.0036 -0.0044 -0.0070 -0.0010 77. C 6 (px) 0.0003 -0.0077 0.0020 -0.0017 -0.0005 -0.0008 -0.0013 0.0016 78. C 6 (py) 0.0006 -0.0201 -0.0133 -0.0011 -0.0006 -0.0009 0.0029 0.0008 79. C 6 (pz) 0.0003 -0.0130 -0.0215 -0.0012 -0.0016 -0.0025 -0.0168 -0.0065 80. C 6 (d5) -0.0000 0.0118 0.0063 0.0002 -0.0005 -0.0003 -0.0016 -0.0014 81. C 6 (d2) -0.0001 -0.0048 -0.0047 0.0001 -0.0003 -0.0001 0.0003 0.0005 82. C 6 (d3) -0.0000 0.0106 0.0039 0.0002 -0.0003 -0.0007 0.0030 0.0029 83. C 6 (d4) -0.0001 -0.0044 -0.0006 -0.0001 -0.0002 0.0005 0.0000 -0.0004 84. C 6 (d1) 0.0001 -0.0049 -0.0036 -0.0001 0.0001 -0.0003 0.0021 0.0017 85. H 7 (S) -0.0002 0.0150 0.0204 -0.0026 -0.0010 -0.0008 0.0130 -0.0065 86. H 7 (S) -0.0005 0.0147 0.0097 -0.0010 -0.0012 -0.0007 0.0188 0.0028 87. H 7 (px) -0.0001 0.0019 0.0008 -0.0000 0.0000 -0.0001 0.0002 0.0008 88. H 7 (py) -0.0000 -0.0013 -0.0012 0.0001 -0.0000 0.0001 -0.0002 -0.0003 89. H 7 (pz) 0.0004 -0.0007 -0.0008 -0.0001 0.0001 -0.0000 -0.0008 -0.0004 90. H 8 (S) -0.0007 0.3840 0.1571 0.0124 -0.0065 -0.0159 -0.0001 0.0054 91. H 8 (S) -0.0008 0.1571 0.0766 0.0037 -0.0026 -0.0049 0.0007 0.0013 92. H 8 (px) -0.0001 0.0124 0.0037 0.0007 -0.0002 -0.0006 -0.0006 -0.0001 93. H 8 (py) 0.0001 -0.0065 -0.0026 -0.0002 0.0005 0.0002 -0.0002 -0.0003 94. H 8 (pz) -0.0000 -0.0159 -0.0049 -0.0006 0.0002 0.0011 0.0001 -0.0002 95. H 9 (S) -0.0008 -0.0001 0.0007 -0.0006 -0.0002 0.0001 0.3907 0.1567 96. H 9 (S) -0.0004 0.0054 0.0013 -0.0001 -0.0003 -0.0002 0.1567 0.0817 97. H 9 (px) 0.0001 -0.0009 -0.0006 -0.0000 0.0000 0.0000 -0.0023 -0.0007 98. H 9 (py) 0.0001 -0.0002 -0.0004 0.0000 0.0000 0.0000 -0.0066 -0.0013 99. H 9 (pz) 0.0000 -0.0003 -0.0003 0.0000 -0.0000 -0.0000 -0.0206 -0.0062 100. H10 (S) 0.0002 -0.0002 0.0156 -0.0007 0.0003 0.0005 -0.0355 -0.0229 101. H10 (S) 0.0002 0.0130 0.0160 -0.0002 0.0001 -0.0000 -0.0165 -0.0090 102. H10 (px) 0.0000 -0.0011 -0.0001 -0.0000 0.0001 0.0000 -0.0022 -0.0020 103. H10 (py) 0.0000 -0.0004 -0.0004 0.0000 0.0001 0.0000 -0.0008 -0.0008 104. H10 (pz) 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0000 -0.0012 -0.0012 105. H11 (S) 0.0107 -0.0516 -0.0383 -0.0009 0.0017 0.0000 -0.0155 0.0015 106. H11 (S) 0.0042 -0.0401 -0.0257 -0.0009 0.0018 0.0001 -0.0058 -0.0004 107. H11 (px) 0.0001 0.0016 0.0013 -0.0002 0.0001 -0.0001 -0.0022 -0.0011 108. H11 (py) 0.0002 -0.0005 -0.0006 0.0001 -0.0001 0.0000 -0.0029 -0.0014 109. H11 (pz) -0.0005 0.0010 0.0010 -0.0001 0.0000 -0.0000 0.0021 0.0007 110. H12 (S) 0.0002 -0.0016 -0.0012 0.0000 0.0002 -0.0003 -0.0446 -0.0508 111. H12 (S) 0.0004 -0.0074 -0.0044 -0.0001 0.0003 0.0001 -0.0396 -0.0256 112. H12 (px) 0.0000 0.0001 0.0002 -0.0000 -0.0000 -0.0000 0.0026 0.0006 113. H12 (py) -0.0000 0.0003 0.0003 -0.0000 -0.0000 -0.0000 0.0051 -0.0006 114. H12 (pz) -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0109 0.0050 115. H13 (S) 0.0015 -0.0379 -0.0467 0.0037 0.0098 -0.0069 0.0033 0.0004 116. H13 (S) 0.0013 -0.0417 -0.0267 0.0002 0.0047 -0.0009 -0.0014 -0.0013 117. H13 (px) -0.0001 -0.0074 -0.0027 -0.0001 0.0000 0.0005 -0.0001 -0.0003 118. H13 (py) 0.0000 0.0017 0.0032 -0.0003 -0.0003 0.0005 -0.0004 -0.0002 119. H13 (pz) -0.0000 0.0102 0.0033 0.0006 0.0001 -0.0006 -0.0002 -0.0003 120. H14 (S) -0.0002 0.0059 -0.0035 -0.0001 -0.0019 -0.0005 0.0499 0.0550 121. H14 (S) -0.0004 0.0087 0.0003 -0.0002 -0.0015 -0.0007 0.0572 0.0415 122. H14 (px) 0.0000 -0.0001 -0.0005 0.0000 0.0000 -0.0000 -0.0008 -0.0000 123. H14 (py) -0.0000 0.0005 0.0000 0.0000 0.0000 -0.0000 0.0004 0.0012 124. H14 (pz) -0.0000 0.0006 0.0005 0.0000 -0.0001 0.0000 -0.0010 0.0005 125. H15 (S) -0.0009 -0.0251 -0.0202 0.0017 0.0001 0.0020 0.0008 0.0002 126. H15 (S) -0.0009 -0.0162 -0.0124 0.0011 -0.0001 0.0014 -0.0037 -0.0014 127. H15 (px) -0.0000 0.0004 0.0003 0.0000 -0.0001 -0.0000 0.0003 0.0002 128. H15 (py) 0.0000 -0.0006 -0.0002 -0.0001 -0.0001 -0.0000 -0.0001 0.0002 129. H15 (pz) 0.0000 -0.0025 -0.0025 -0.0000 -0.0001 -0.0001 0.0005 0.0004 130. H16 (S) 0.0000 0.0523 0.0602 -0.0002 0.0007 0.0013 -0.0014 -0.0070 131. H16 (S) 0.0002 0.0545 0.0404 0.0006 0.0001 -0.0006 -0.0006 -0.0012 132. H16 (px) 0.0000 0.0002 -0.0005 -0.0001 -0.0001 -0.0001 0.0004 0.0004 133. H16 (py) -0.0000 -0.0006 -0.0001 -0.0001 -0.0001 -0.0000 -0.0005 -0.0004 134. H16 (pz) 0.0000 -0.0008 0.0008 -0.0002 0.0000 0.0000 0.0006 0.0001 135. O17 (S) 0.0003 0.0001 0.0002 0.0001 0.0001 0.0001 0.0000 -0.0071 136. O17 (S) -0.0006 -0.0032 -0.0017 -0.0000 -0.0003 -0.0000 -0.0087 0.0139 137. O17 (S) -0.0014 0.0036 -0.0019 0.0006 -0.0008 -0.0003 0.0032 0.0283 138. O17 (px) -0.0014 -0.0053 -0.0038 0.0003 0.0002 0.0001 0.0190 0.0113 139. O17 (py) 0.0015 -0.0036 -0.0107 -0.0000 0.0000 -0.0004 -0.0188 -0.0402 140. O17 (pz) 0.0008 0.0023 0.0039 0.0004 0.0001 -0.0001 -0.0906 -0.1092 141. O17 (px) -0.0008 -0.0059 -0.0049 0.0003 -0.0000 0.0002 0.0027 0.0013 142. O17 (py) 0.0012 -0.0026 -0.0095 0.0002 -0.0002 -0.0004 -0.0157 -0.0288 143. O17 (pz) 0.0005 0.0020 0.0033 0.0003 0.0001 -0.0000 -0.0705 -0.0794 144. O17 (d5) -0.0000 0.0001 0.0002 -0.0000 -0.0000 0.0000 0.0044 0.0016 145. O17 (d2) -0.0000 0.0002 0.0001 0.0000 0.0000 -0.0000 -0.0045 -0.0005 146. O17 (d3) 0.0000 0.0002 0.0001 0.0000 0.0000 -0.0000 -0.0011 -0.0024 147. O17 (d4) 0.0001 -0.0004 -0.0002 0.0000 0.0000 0.0000 -0.0003 -0.0000 148. O17 (d1) -0.0000 -0.0001 -0.0002 0.0000 0.0000 -0.0000 -0.0030 -0.0013 149. O18 (S) -0.0003 0.0020 0.0015 -0.0002 0.0001 0.0000 0.0008 0.0014 150. O18 (S) 0.0007 -0.0029 -0.0031 0.0003 -0.0004 0.0001 -0.0024 -0.0027 151. O18 (S) 0.0010 -0.0167 -0.0098 -0.0001 -0.0004 0.0004 -0.0079 -0.0089 152. O18 (px) -0.0019 0.0047 0.0050 -0.0002 -0.0012 0.0003 0.0069 0.0106 153. O18 (py) -0.0024 -0.0114 -0.0201 0.0013 0.0000 -0.0001 -0.0084 -0.0024 154. O18 (pz) -0.0011 -0.0195 -0.0201 0.0014 -0.0004 0.0012 0.0212 0.0272 155. O18 (px) -0.0013 0.0038 0.0038 -0.0001 -0.0008 0.0003 0.0078 0.0103 156. O18 (py) -0.0013 -0.0118 -0.0169 0.0010 0.0001 -0.0000 -0.0034 -0.0004 157. O18 (pz) -0.0009 -0.0155 -0.0142 0.0008 -0.0004 0.0009 0.0209 0.0217 158. O18 (d5) -0.0000 -0.0001 -0.0002 0.0000 -0.0000 0.0000 0.0002 0.0006 159. O18 (d2) 0.0000 0.0005 0.0006 -0.0000 -0.0000 -0.0000 -0.0005 -0.0007 160. O18 (d3) -0.0001 0.0003 0.0001 0.0000 -0.0000 -0.0000 0.0004 0.0005 161. O18 (d4) 0.0000 -0.0003 -0.0003 0.0000 0.0000 -0.0000 0.0000 -0.0003 162. O18 (d1) 0.0001 -0.0002 0.0001 -0.0000 -0.0000 0.0000 -0.0001 -0.0005 AO 97 98 99 100 101 102 103 104 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0000 -0.0003 -0.0005 0.0010 0.0007 0.0006 0.0002 0.0000 2. C 1 (S) -0.0003 -0.0002 0.0012 -0.0031 -0.0037 -0.0007 0.0000 -0.0000 3. C 1 (S) -0.0009 -0.0007 0.0029 0.0199 0.0131 0.0001 0.0003 0.0000 4. C 1 (px) 0.0017 0.0021 -0.0014 -0.0027 0.0008 0.0002 -0.0006 0.0005 5. C 1 (py) 0.0004 0.0004 -0.0009 0.0076 0.0071 0.0005 -0.0002 -0.0000 6. C 1 (pz) -0.0010 -0.0005 0.0014 -0.0036 -0.0026 0.0007 -0.0001 0.0004 7. C 1 (px) -0.0004 0.0001 -0.0008 -0.0149 -0.0089 0.0001 -0.0004 0.0002 8. C 1 (py) 0.0004 0.0002 0.0007 0.0071 0.0045 -0.0001 -0.0001 -0.0004 9. C 1 (pz) 0.0001 0.0006 0.0014 0.0009 -0.0010 0.0004 -0.0002 0.0003 10. C 1 (d5) 0.0003 0.0002 -0.0000 -0.0005 -0.0010 0.0000 0.0000 0.0001 11. C 1 (d2) -0.0003 -0.0003 0.0001 -0.0003 0.0015 -0.0001 0.0000 -0.0001 12. C 1 (d3) 0.0000 -0.0000 0.0000 0.0006 0.0018 -0.0001 0.0000 -0.0001 13. C 1 (d4) 0.0006 0.0001 -0.0001 0.0045 0.0042 -0.0001 0.0001 -0.0001 14. C 1 (d1) -0.0002 -0.0001 -0.0000 0.0003 -0.0001 -0.0000 0.0000 -0.0001 15. C 2 (S) -0.0001 -0.0006 -0.0004 0.0012 0.0001 0.0003 0.0002 -0.0000 16. C 2 (S) 0.0006 0.0013 0.0016 0.0047 0.0024 0.0002 -0.0001 -0.0000 17. C 2 (S) -0.0001 0.0010 -0.0009 -0.0302 -0.0185 -0.0006 -0.0005 0.0005 18. C 2 (px) -0.0006 -0.0013 -0.0009 -0.0021 0.0049 -0.0003 0.0001 -0.0002 19. C 2 (py) -0.0010 -0.0015 -0.0017 -0.0026 0.0011 -0.0005 -0.0002 -0.0003 20. C 2 (pz) 0.0031 0.0032 0.0015 0.0057 0.0055 0.0002 0.0007 0.0003 21. C 2 (px) -0.0000 -0.0006 -0.0002 0.0130 0.0100 0.0005 0.0003 -0.0002 22. C 2 (py) -0.0001 -0.0001 0.0006 0.0065 0.0032 0.0001 -0.0002 -0.0001 23. C 2 (pz) 0.0016 0.0010 0.0014 0.0134 0.0109 0.0000 0.0004 -0.0002 24. C 2 (d5) 0.0001 0.0001 0.0001 0.0010 0.0002 0.0000 0.0000 -0.0000 25. C 2 (d2) -0.0000 -0.0001 0.0001 -0.0006 -0.0006 -0.0000 -0.0000 -0.0000 26. C 2 (d3) -0.0001 -0.0001 0.0000 -0.0001 0.0002 -0.0001 -0.0000 -0.0000 27. C 2 (d4) 0.0000 0.0000 -0.0000 -0.0002 0.0002 -0.0001 -0.0001 -0.0000 28. C 2 (d1) -0.0000 -0.0001 -0.0002 -0.0004 -0.0003 -0.0000 -0.0000 -0.0000 29. C 3 (S) 0.0010 0.0055 0.0104 0.0124 0.0102 -0.0012 0.0004 -0.0005 30. C 3 (S) -0.0020 -0.0078 -0.0161 -0.0381 -0.0224 0.0016 -0.0009 0.0020 31. C 3 (S) -0.0013 -0.0033 -0.0095 -0.0325 -0.0241 0.0014 -0.0013 0.0014 32. C 3 (px) 0.0077 -0.0016 -0.0019 0.0238 0.0322 -0.0048 0.0024 -0.0023 33. C 3 (py) -0.0021 0.0100 -0.0090 -0.0274 -0.0300 0.0034 -0.0037 0.0023 34. C 3 (pz) -0.0017 -0.0079 -0.0128 0.0097 0.0095 -0.0032 0.0014 -0.0030 35. C 3 (px) 0.0024 -0.0001 -0.0006 -0.0052 0.0014 -0.0018 0.0007 -0.0006 36. C 3 (py) -0.0005 0.0039 -0.0037 -0.0063 -0.0100 0.0016 -0.0017 0.0010 37. C 3 (pz) -0.0004 -0.0038 -0.0047 0.0139 0.0103 -0.0010 0.0011 -0.0011 38. C 3 (d5) -0.0001 0.0001 -0.0004 -0.0122 -0.0048 -0.0006 -0.0001 0.0000 39. C 3 (d2) -0.0006 0.0000 0.0000 -0.0078 -0.0068 0.0000 -0.0003 -0.0001 40. C 3 (d3) -0.0000 -0.0001 -0.0003 0.0023 0.0015 -0.0001 -0.0001 -0.0001 41. C 3 (d4) 0.0004 0.0004 -0.0003 0.0111 0.0040 0.0005 -0.0006 -0.0004 42. C 3 (d1) 0.0002 -0.0003 -0.0001 -0.0064 -0.0011 -0.0007 0.0001 0.0001 43. C 4 (S) 0.0000 -0.0002 -0.0001 0.0025 0.0005 0.0001 -0.0000 -0.0003 44. C 4 (S) -0.0001 -0.0000 0.0005 -0.0072 -0.0042 -0.0006 -0.0008 0.0001 45. C 4 (S) -0.0002 -0.0002 0.0003 -0.0102 -0.0035 -0.0013 -0.0013 -0.0001 46. C 4 (px) -0.0001 0.0000 -0.0001 0.0111 -0.0003 0.0012 0.0009 -0.0000 47. C 4 (py) 0.0002 0.0002 -0.0010 0.0077 0.0069 0.0010 0.0016 0.0004 48. C 4 (pz) -0.0011 -0.0001 -0.0002 -0.0015 0.0091 -0.0004 0.0007 0.0003 49. C 4 (px) 0.0000 -0.0005 0.0001 0.0232 0.0105 0.0013 0.0009 -0.0003 50. C 4 (py) 0.0001 -0.0001 -0.0005 -0.0068 -0.0027 0.0003 0.0011 0.0001 51. C 4 (pz) -0.0004 0.0001 -0.0001 0.0024 0.0062 0.0001 0.0007 0.0005 52. C 4 (d5) 0.0000 0.0001 -0.0000 0.0028 0.0026 -0.0000 -0.0002 0.0001 53. C 4 (d2) 0.0001 0.0001 0.0001 -0.0010 -0.0014 0.0000 -0.0001 0.0000 54. C 4 (d3) -0.0001 -0.0001 -0.0000 0.0008 0.0015 -0.0001 -0.0001 0.0000 55. C 4 (d4) -0.0001 -0.0000 -0.0001 0.0000 -0.0003 -0.0000 -0.0002 -0.0000 56. C 4 (d1) 0.0000 -0.0001 -0.0001 -0.0020 -0.0017 0.0000 0.0002 -0.0000 57. C 5 (S) 0.0006 -0.0007 0.0004 -0.0683 -0.0019 -0.0087 0.0023 0.0080 58. C 5 (S) -0.0014 0.0020 -0.0000 0.1335 0.0095 0.0127 -0.0028 -0.0110 59. C 5 (S) -0.0018 0.0018 -0.0007 0.0584 -0.0091 0.0084 -0.0009 -0.0050 60. C 5 (px) -0.0038 0.0035 -0.0027 -0.2673 -0.1233 -0.0051 0.0032 0.0121 61. C 5 (py) 0.0029 -0.0031 0.0009 0.0564 0.0318 0.0032 0.0106 -0.0008 62. C 5 (pz) -0.0031 0.0019 -0.0031 0.2193 0.0979 0.0131 -0.0011 0.0024 63. C 5 (px) -0.0021 0.0012 -0.0015 -0.1071 -0.0477 -0.0018 0.0016 0.0053 64. C 5 (py) 0.0011 -0.0010 -0.0005 0.0186 0.0111 0.0013 0.0046 -0.0002 65. C 5 (pz) -0.0019 0.0011 -0.0014 0.0782 0.0316 0.0053 -0.0009 0.0012 66. C 5 (d5) -0.0001 -0.0000 -0.0004 0.0020 0.0013 -0.0001 -0.0002 -0.0001 67. C 5 (d2) -0.0003 0.0000 -0.0008 -0.0150 -0.0086 -0.0003 -0.0003 0.0003 68. C 5 (d3) 0.0002 0.0002 0.0002 0.0013 0.0004 -0.0003 -0.0003 -0.0003 69. C 5 (d4) 0.0000 0.0002 -0.0003 0.0080 0.0045 0.0003 -0.0002 0.0000 70. C 5 (d1) 0.0001 0.0000 0.0001 -0.0016 -0.0001 -0.0003 0.0002 -0.0002 71. C 6 (S) -0.0002 -0.0001 -0.0003 0.0072 0.0057 -0.0005 -0.0010 0.0003 72. C 6 (S) 0.0006 -0.0003 0.0005 -0.0266 -0.0130 0.0002 0.0025 0.0000 73. C 6 (S) 0.0010 -0.0014 0.0021 -0.0115 -0.0064 0.0002 0.0026 -0.0009 74. C 6 (px) -0.0000 -0.0000 0.0004 0.0343 0.0434 -0.0016 -0.0019 0.0013 75. C 6 (py) -0.0008 0.0019 -0.0008 0.0174 0.0071 -0.0014 -0.0072 0.0022 76. C 6 (pz) 0.0008 -0.0010 0.0013 -0.0272 -0.0390 0.0017 0.0031 -0.0022 77. C 6 (px) 0.0003 0.0001 0.0004 0.0126 0.0184 -0.0008 -0.0005 0.0005 78. C 6 (py) -0.0003 0.0013 -0.0008 0.0148 0.0063 0.0001 -0.0029 0.0014 79. C 6 (pz) 0.0008 -0.0011 0.0014 -0.0015 -0.0107 0.0009 0.0019 -0.0016 80. C 6 (d5) -0.0001 -0.0000 -0.0000 0.0049 0.0038 0.0001 0.0000 0.0002 81. C 6 (d2) -0.0000 0.0001 0.0000 -0.0118 -0.0065 -0.0004 -0.0001 0.0003 82. C 6 (d3) 0.0001 -0.0001 0.0001 -0.0053 -0.0007 -0.0006 -0.0003 0.0001 83. C 6 (d4) 0.0000 -0.0001 0.0000 0.0075 0.0050 0.0000 -0.0001 0.0001 84. C 6 (d1) 0.0002 -0.0002 0.0001 0.0078 0.0020 0.0003 0.0000 -0.0007 85. H 7 (S) -0.0007 -0.0012 -0.0011 -0.0036 0.0036 -0.0007 -0.0002 -0.0004 86. H 7 (S) -0.0007 -0.0010 -0.0010 -0.0094 -0.0020 -0.0007 -0.0002 -0.0001 87. H 7 (px) -0.0000 -0.0000 0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 88. H 7 (py) 0.0000 -0.0000 -0.0000 0.0001 -0.0002 0.0000 0.0000 0.0000 89. H 7 (pz) 0.0001 0.0001 0.0000 0.0002 0.0002 0.0000 0.0000 0.0000 90. H 8 (S) -0.0009 -0.0002 -0.0003 -0.0002 0.0130 -0.0011 -0.0004 0.0004 91. H 8 (S) -0.0006 -0.0004 -0.0003 0.0156 0.0160 -0.0001 -0.0004 0.0000 92. H 8 (px) -0.0000 0.0000 0.0000 -0.0007 -0.0002 -0.0000 0.0000 0.0000 93. H 8 (py) 0.0000 0.0000 -0.0000 0.0003 0.0001 0.0001 0.0001 0.0000 94. H 8 (pz) 0.0000 0.0000 -0.0000 0.0005 -0.0000 0.0000 0.0000 -0.0000 95. H 9 (S) -0.0023 -0.0066 -0.0206 -0.0355 -0.0165 -0.0022 -0.0008 -0.0012 96. H 9 (S) -0.0007 -0.0013 -0.0062 -0.0229 -0.0090 -0.0020 -0.0008 -0.0012 97. H 9 (px) 0.0003 0.0000 0.0002 0.0010 0.0010 -0.0001 0.0001 -0.0001 98. H 9 (py) 0.0000 0.0006 0.0005 -0.0007 -0.0007 0.0001 -0.0001 0.0001 99. H 9 (pz) 0.0002 0.0005 0.0014 0.0007 0.0006 -0.0001 0.0001 -0.0000 100. H10 (S) 0.0010 -0.0007 0.0007 0.3828 0.1556 0.0171 -0.0026 -0.0123 101. H10 (S) 0.0010 -0.0007 0.0006 0.1556 0.0759 0.0054 -0.0005 -0.0037 102. H10 (px) -0.0001 0.0001 -0.0001 0.0171 0.0054 0.0011 -0.0001 -0.0006 103. H10 (py) 0.0001 -0.0001 0.0001 -0.0026 -0.0005 -0.0001 0.0004 0.0002 104. H10 (pz) -0.0001 0.0001 -0.0000 -0.0123 -0.0037 -0.0006 0.0002 0.0008 105. H11 (S) 0.0033 0.0038 0.0020 0.0074 0.0036 0.0005 0.0006 0.0002 106. H11 (S) 0.0013 0.0016 0.0006 0.0019 -0.0017 0.0004 0.0003 0.0001 107. H11 (px) 0.0000 0.0000 0.0001 -0.0003 -0.0000 -0.0000 0.0000 0.0000 108. H11 (py) 0.0000 0.0001 0.0002 0.0002 0.0003 0.0000 0.0000 0.0000 109. H11 (pz) -0.0002 -0.0002 -0.0002 -0.0004 -0.0002 -0.0000 -0.0000 -0.0000 110. H12 (S) -0.0005 -0.0123 -0.0004 -0.0005 0.0091 -0.0014 0.0032 -0.0005 111. H12 (S) 0.0002 -0.0037 0.0017 0.0068 0.0071 -0.0003 0.0020 -0.0003 112. H12 (px) 0.0002 -0.0002 -0.0002 0.0020 0.0015 -0.0001 0.0001 -0.0001 113. H12 (py) -0.0001 -0.0008 -0.0007 -0.0009 -0.0004 0.0000 0.0000 -0.0000 114. H12 (pz) -0.0000 -0.0002 -0.0004 0.0001 0.0002 -0.0001 0.0000 -0.0001 115. H13 (S) 0.0008 0.0003 -0.0003 0.0038 -0.0027 0.0012 0.0014 0.0002 116. H13 (S) 0.0006 0.0003 0.0000 0.0032 -0.0019 0.0009 0.0013 0.0001 117. H13 (px) -0.0000 -0.0000 0.0000 -0.0004 -0.0003 -0.0000 0.0000 0.0000 118. H13 (py) -0.0000 -0.0000 0.0000 -0.0005 0.0001 -0.0000 0.0000 0.0000 119. H13 (pz) -0.0000 -0.0000 -0.0000 0.0003 0.0005 0.0000 0.0000 0.0000 120. H14 (S) 0.0008 0.0003 0.0011 -0.0383 -0.0450 -0.0028 -0.0072 -0.0099 121. H14 (S) 0.0002 -0.0000 -0.0009 -0.0411 -0.0241 -0.0031 -0.0028 -0.0026 122. H14 (px) -0.0001 0.0001 0.0000 -0.0090 -0.0051 -0.0002 -0.0001 0.0001 123. H14 (py) 0.0001 -0.0001 0.0001 0.0028 -0.0003 0.0002 -0.0001 -0.0006 124. H14 (pz) -0.0000 0.0001 0.0001 0.0084 0.0016 0.0005 -0.0005 -0.0007 125. H15 (S) -0.0007 0.0014 -0.0009 -0.0358 -0.0296 -0.0001 -0.0017 0.0015 126. H15 (S) -0.0006 0.0009 -0.0004 -0.0251 -0.0176 -0.0002 -0.0011 0.0011 127. H15 (px) -0.0000 0.0001 -0.0000 0.0007 0.0003 0.0000 -0.0001 -0.0000 128. H15 (py) -0.0000 0.0000 0.0000 0.0007 0.0006 -0.0001 -0.0002 0.0000 129. H15 (pz) 0.0000 -0.0000 0.0000 -0.0021 -0.0022 0.0000 0.0000 -0.0001 130. H16 (S) -0.0001 -0.0000 -0.0004 0.0504 0.0572 -0.0006 -0.0006 0.0014 131. H16 (S) -0.0000 -0.0001 -0.0001 0.0510 0.0382 0.0007 -0.0005 -0.0001 132. H16 (px) 0.0000 -0.0000 0.0000 0.0012 0.0002 0.0000 -0.0000 -0.0001 133. H16 (py) -0.0000 0.0001 -0.0000 0.0003 0.0002 -0.0000 -0.0002 0.0001 134. H16 (pz) 0.0000 -0.0000 0.0000 -0.0003 0.0011 -0.0001 0.0001 0.0000 135. O17 (S) -0.0007 -0.0002 0.0012 -0.0065 -0.0039 -0.0001 0.0005 0.0001 136. O17 (S) 0.0005 0.0007 -0.0012 0.0160 0.0101 0.0007 -0.0008 -0.0004 137. O17 (S) -0.0002 0.0007 -0.0014 0.0268 0.0158 0.0012 -0.0011 -0.0008 138. O17 (px) -0.0078 0.0003 0.0031 -0.0551 -0.0531 0.0009 -0.0005 0.0014 139. O17 (py) 0.0012 -0.0018 0.0003 0.0131 0.0142 -0.0019 0.0008 -0.0012 140. O17 (pz) 0.0029 -0.0005 -0.0015 0.0048 -0.0181 0.0009 -0.0001 0.0011 141. O17 (px) -0.0043 0.0011 0.0016 -0.0420 -0.0393 0.0007 -0.0007 0.0011 142. O17 (py) 0.0016 -0.0015 0.0000 0.0066 0.0101 -0.0016 0.0006 -0.0009 143. O17 (pz) 0.0015 -0.0003 -0.0006 0.0006 -0.0152 0.0008 -0.0001 0.0009 144. O17 (d5) -0.0000 -0.0000 -0.0002 -0.0000 -0.0005 -0.0000 -0.0000 -0.0000 145. O17 (d2) -0.0002 0.0002 0.0005 -0.0005 -0.0006 0.0001 -0.0000 0.0000 146. O17 (d3) 0.0000 0.0001 -0.0001 -0.0001 -0.0007 0.0000 -0.0000 0.0000 147. O17 (d4) 0.0001 0.0001 -0.0002 -0.0010 -0.0004 0.0001 -0.0001 0.0001 148. O17 (d1) -0.0001 -0.0002 0.0002 -0.0006 -0.0007 -0.0000 0.0000 -0.0000 149. O18 (S) -0.0002 -0.0002 0.0001 -0.0007 -0.0002 0.0000 0.0000 -0.0000 150. O18 (S) 0.0004 0.0000 -0.0002 0.0015 0.0006 0.0001 0.0000 -0.0000 151. O18 (S) 0.0004 -0.0002 0.0001 0.0036 0.0006 0.0002 0.0002 -0.0001 152. O18 (px) -0.0024 -0.0025 0.0010 0.0021 0.0065 0.0004 0.0003 -0.0005 153. O18 (py) -0.0024 0.0001 0.0003 -0.0136 -0.0135 0.0007 0.0000 0.0002 154. O18 (pz) 0.0005 -0.0001 -0.0005 0.0095 0.0171 -0.0005 -0.0003 -0.0006 155. O18 (px) -0.0015 -0.0016 0.0006 0.0037 0.0065 0.0002 0.0002 -0.0004 156. O18 (py) -0.0018 0.0001 0.0002 -0.0118 -0.0112 0.0005 0.0000 0.0002 157. O18 (pz) 0.0002 -0.0004 -0.0005 0.0077 0.0131 -0.0004 -0.0001 -0.0005 158. O18 (d5) -0.0000 -0.0000 0.0000 0.0002 0.0004 0.0000 -0.0000 -0.0000 159. O18 (d2) -0.0001 -0.0001 0.0000 0.0001 -0.0002 0.0000 0.0000 -0.0000 160. O18 (d3) -0.0000 0.0000 -0.0000 -0.0002 -0.0001 0.0000 -0.0000 0.0000 161. O18 (d4) 0.0001 0.0001 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 162. O18 (d1) 0.0001 -0.0000 -0.0000 0.0003 0.0003 -0.0000 0.0000 -0.0000 AO 105 106 107 108 109 110 111 112 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0088 0.0096 -0.0005 0.0010 0.0007 -0.0098 -0.0004 -0.0004 2. C 1 (S) -0.0308 -0.0204 0.0007 -0.0036 -0.0011 0.0312 0.0077 0.0006 3. C 1 (S) -0.0131 -0.0160 0.0019 -0.0026 -0.0022 0.0555 0.0208 0.0000 4. C 1 (px) 0.0282 0.0197 -0.0023 0.0027 0.0016 -0.0366 -0.0280 -0.0000 5. C 1 (py) -0.0356 -0.0174 0.0015 -0.0049 -0.0020 -0.0388 -0.0221 0.0002 6. C 1 (pz) -0.0131 -0.0316 0.0027 -0.0025 -0.0037 -0.0021 0.0049 -0.0004 7. C 1 (px) -0.0116 -0.0073 -0.0003 0.0011 0.0010 -0.0175 -0.0070 -0.0005 8. C 1 (py) 0.0031 0.0051 0.0003 0.0003 -0.0003 0.0040 0.0033 0.0001 9. C 1 (pz) 0.0031 -0.0064 0.0002 0.0001 -0.0012 0.0008 0.0016 -0.0003 10. C 1 (d5) 0.0151 0.0078 0.0003 -0.0003 -0.0008 -0.0007 -0.0008 0.0000 11. C 1 (d2) -0.0098 -0.0052 0.0000 0.0003 0.0007 0.0031 0.0017 -0.0001 12. C 1 (d3) 0.0054 -0.0016 0.0004 -0.0000 -0.0006 0.0019 0.0003 0.0001 13. C 1 (d4) 0.0043 0.0014 -0.0005 -0.0001 0.0001 -0.0012 0.0001 0.0004 14. C 1 (d1) 0.0038 0.0050 0.0001 0.0007 0.0004 0.0013 0.0025 -0.0002 15. C 2 (S) -0.0669 -0.0022 -0.0025 -0.0045 0.0110 0.0012 0.0039 -0.0000 16. C 2 (S) 0.1339 0.0113 0.0032 0.0059 -0.0157 0.0051 0.0019 -0.0000 17. C 2 (S) 0.0349 -0.0210 0.0016 0.0007 -0.0092 -0.0364 -0.0196 -0.0000 18. C 2 (px) -0.0595 -0.0292 0.0117 0.0000 0.0031 -0.0099 -0.0118 0.0003 19. C 2 (py) -0.1063 -0.0421 0.0005 0.0098 0.0072 0.0000 -0.0067 -0.0002 20. C 2 (pz) 0.3322 0.1383 0.0022 0.0063 -0.0136 0.0176 0.0181 -0.0002 21. C 2 (px) -0.0161 -0.0063 0.0050 -0.0004 0.0013 0.0007 -0.0038 0.0003 22. C 2 (py) -0.0343 -0.0111 0.0001 0.0047 0.0028 0.0117 0.0015 -0.0002 23. C 2 (pz) 0.1412 0.0577 0.0014 0.0034 -0.0055 0.0258 0.0154 0.0002 24. C 2 (d5) 0.0114 0.0062 -0.0001 -0.0001 -0.0004 0.0005 0.0006 0.0000 25. C 2 (d2) -0.0019 -0.0005 -0.0002 0.0001 0.0001 0.0015 0.0009 -0.0000 26. C 2 (d3) -0.0105 -0.0052 0.0001 -0.0003 0.0003 0.0003 -0.0001 0.0000 27. C 2 (d4) -0.0031 -0.0018 -0.0002 0.0002 0.0001 -0.0012 -0.0011 0.0000 28. C 2 (d1) 0.0007 0.0006 0.0003 0.0003 0.0002 0.0001 -0.0000 0.0000 29. C 3 (S) 0.0046 -0.0003 0.0004 0.0008 -0.0000 -0.0753 -0.0101 -0.0021 30. C 3 (S) -0.0175 -0.0071 -0.0004 -0.0011 0.0010 0.1548 0.0246 0.0025 31. C 3 (S) -0.0055 -0.0016 -0.0008 -0.0008 0.0006 0.0669 0.0055 0.0006 32. C 3 (px) -0.0045 -0.0019 0.0003 -0.0011 0.0007 -0.0589 -0.0164 0.0067 33. C 3 (py) -0.0197 -0.0043 -0.0009 -0.0014 0.0015 -0.3568 -0.1323 -0.0042 34. C 3 (pz) -0.0204 -0.0067 -0.0020 -0.0022 0.0022 0.0082 -0.0056 0.0029 35. C 3 (px) 0.0022 0.0037 0.0003 -0.0006 -0.0001 -0.0377 -0.0123 0.0018 36. C 3 (py) 0.0081 0.0043 -0.0005 -0.0006 -0.0001 -0.1345 -0.0495 -0.0015 37. C 3 (pz) -0.0170 -0.0050 -0.0003 -0.0005 0.0013 0.0236 0.0060 0.0016 38. C 3 (d5) 0.0001 -0.0005 -0.0001 -0.0001 0.0001 -0.0077 -0.0035 -0.0001 39. C 3 (d2) -0.0007 0.0003 0.0000 -0.0000 -0.0000 0.0005 -0.0004 -0.0005 40. C 3 (d3) 0.0004 0.0000 -0.0001 -0.0001 -0.0001 -0.0028 -0.0020 0.0001 41. C 3 (d4) -0.0005 0.0004 0.0001 -0.0000 -0.0000 -0.0162 -0.0070 0.0002 42. C 3 (d1) -0.0000 -0.0006 0.0000 0.0001 0.0001 0.0047 0.0022 0.0003 43. C 4 (S) 0.0079 0.0052 0.0011 -0.0004 0.0003 -0.0011 0.0019 -0.0000 44. C 4 (S) -0.0260 -0.0101 -0.0024 0.0007 0.0001 0.0015 -0.0025 0.0002 45. C 4 (S) -0.0064 -0.0038 -0.0023 0.0014 -0.0004 0.0082 -0.0021 0.0001 46. C 4 (px) -0.0130 -0.0040 -0.0066 0.0026 -0.0017 0.0026 0.0053 -0.0002 47. C 4 (py) 0.0200 0.0273 0.0030 -0.0020 0.0015 -0.0027 -0.0009 0.0000 48. C 4 (pz) -0.0431 -0.0495 -0.0024 0.0021 -0.0015 0.0024 -0.0016 -0.0003 49. C 4 (px) -0.0055 -0.0021 -0.0025 0.0016 -0.0006 0.0149 0.0087 0.0002 50. C 4 (py) -0.0023 0.0065 0.0018 -0.0014 0.0011 -0.0034 0.0003 0.0000 51. C 4 (pz) -0.0111 -0.0162 -0.0012 0.0008 -0.0008 0.0013 0.0008 -0.0001 52. C 4 (d5) 0.0067 0.0029 0.0000 0.0000 -0.0002 -0.0007 -0.0006 -0.0000 53. C 4 (d2) 0.0107 0.0039 -0.0002 0.0005 -0.0006 0.0004 0.0003 -0.0001 54. C 4 (d3) -0.0088 -0.0042 0.0002 -0.0000 0.0004 0.0002 -0.0004 0.0000 55. C 4 (d4) -0.0065 -0.0046 0.0001 0.0004 0.0000 -0.0012 -0.0014 -0.0000 56. C 4 (d1) -0.0004 0.0016 0.0003 0.0001 0.0004 0.0003 0.0004 -0.0000 57. C 5 (S) -0.0003 -0.0029 -0.0002 -0.0000 0.0002 0.0104 0.0048 0.0007 58. C 5 (S) 0.0040 0.0067 0.0003 -0.0001 -0.0004 -0.0303 -0.0100 -0.0017 59. C 5 (S) 0.0074 0.0136 0.0007 0.0000 -0.0006 -0.0275 -0.0111 -0.0021 60. C 5 (px) -0.0030 0.0033 0.0007 0.0002 -0.0001 -0.0209 -0.0105 -0.0048 61. C 5 (py) 0.0073 0.0063 0.0001 -0.0001 0.0003 0.0448 0.0453 0.0029 62. C 5 (pz) 0.0012 0.0003 -0.0002 0.0007 -0.0005 -0.0144 -0.0057 -0.0021 63. C 5 (px) -0.0080 -0.0019 0.0007 0.0004 0.0002 -0.0084 -0.0054 -0.0022 64. C 5 (py) 0.0019 0.0020 -0.0003 -0.0004 0.0004 0.0018 0.0122 0.0011 65. C 5 (pz) -0.0126 -0.0047 0.0000 0.0002 0.0001 -0.0178 -0.0086 -0.0014 66. C 5 (d5) -0.0011 -0.0007 -0.0001 -0.0001 0.0001 -0.0060 -0.0028 -0.0000 67. C 5 (d2) -0.0022 -0.0007 -0.0000 -0.0001 0.0001 -0.0042 -0.0034 -0.0002 68. C 5 (d3) 0.0004 0.0004 0.0001 -0.0000 0.0000 -0.0086 -0.0031 0.0001 69. C 5 (d4) -0.0009 -0.0004 -0.0000 -0.0000 0.0001 -0.0104 -0.0042 0.0000 70. C 5 (d1) 0.0007 0.0006 0.0000 -0.0000 0.0000 -0.0064 -0.0013 0.0001 71. C 6 (S) -0.0015 -0.0014 -0.0002 -0.0001 -0.0002 -0.0092 -0.0048 -0.0000 72. C 6 (S) 0.0118 0.0063 0.0006 0.0002 -0.0002 0.0192 0.0118 -0.0000 73. C 6 (S) -0.0031 0.0004 0.0013 0.0006 0.0008 0.0504 0.0273 0.0006 74. C 6 (px) 0.0132 0.0096 0.0011 0.0004 0.0000 -0.0043 -0.0022 0.0006 75. C 6 (py) 0.0046 0.0012 0.0004 -0.0000 0.0001 -0.0375 -0.0328 -0.0011 76. C 6 (pz) 0.0067 0.0105 0.0016 -0.0000 0.0007 0.0232 0.0200 0.0005 77. C 6 (px) 0.0012 0.0032 0.0003 -0.0000 0.0008 -0.0077 -0.0008 0.0004 78. C 6 (py) 0.0185 0.0088 0.0004 0.0001 -0.0008 -0.0249 -0.0173 -0.0006 79. C 6 (pz) -0.0024 0.0020 0.0014 0.0002 0.0008 0.0292 0.0183 0.0007 80. C 6 (d5) -0.0015 -0.0019 0.0000 0.0001 -0.0000 0.0008 0.0002 -0.0000 81. C 6 (d2) -0.0017 -0.0007 -0.0002 0.0000 0.0000 -0.0012 -0.0010 -0.0001 82. C 6 (d3) -0.0009 -0.0006 0.0001 -0.0001 0.0001 0.0005 -0.0008 0.0001 83. C 6 (d4) -0.0019 -0.0018 -0.0003 0.0001 -0.0000 0.0012 0.0004 0.0001 84. C 6 (d1) 0.0018 0.0020 0.0000 -0.0001 0.0000 0.0007 0.0009 0.0002 85. H 7 (S) -0.0378 -0.0402 0.0091 0.0089 -0.0013 -0.0056 -0.0107 0.0002 86. H 7 (S) -0.0333 -0.0186 0.0028 0.0032 0.0016 -0.0033 -0.0024 -0.0001 87. H 7 (px) -0.0025 0.0008 -0.0003 -0.0006 0.0005 0.0002 0.0004 -0.0000 88. H 7 (py) -0.0042 0.0000 -0.0005 -0.0003 0.0005 0.0004 0.0003 0.0000 89. H 7 (pz) 0.0107 0.0042 0.0001 0.0002 -0.0005 0.0002 0.0004 0.0000 90. H 8 (S) -0.0516 -0.0401 0.0016 -0.0005 0.0010 -0.0016 -0.0074 0.0001 91. H 8 (S) -0.0383 -0.0257 0.0013 -0.0006 0.0010 -0.0012 -0.0044 0.0002 92. H 8 (px) -0.0009 -0.0009 -0.0002 0.0001 -0.0001 0.0000 -0.0001 -0.0000 93. H 8 (py) 0.0017 0.0018 0.0001 -0.0001 0.0000 0.0002 0.0003 -0.0000 94. H 8 (pz) 0.0000 0.0001 -0.0001 0.0000 -0.0000 -0.0003 0.0001 -0.0000 95. H 9 (S) -0.0155 -0.0058 -0.0022 -0.0029 0.0021 -0.0446 -0.0396 0.0026 96. H 9 (S) 0.0015 -0.0004 -0.0011 -0.0014 0.0007 -0.0508 -0.0256 0.0006 97. H 9 (px) 0.0033 0.0013 0.0000 0.0000 -0.0002 -0.0005 0.0002 0.0002 98. H 9 (py) 0.0038 0.0016 0.0000 0.0001 -0.0002 -0.0123 -0.0037 -0.0002 99. H 9 (pz) 0.0020 0.0006 0.0001 0.0002 -0.0002 -0.0004 0.0017 -0.0002 100. H10 (S) 0.0074 0.0019 -0.0003 0.0002 -0.0004 -0.0005 0.0068 0.0020 101. H10 (S) 0.0036 -0.0017 -0.0000 0.0003 -0.0002 0.0091 0.0071 0.0015 102. H10 (px) 0.0005 0.0004 -0.0000 0.0000 -0.0000 -0.0014 -0.0003 -0.0001 103. H10 (py) 0.0006 0.0003 0.0000 0.0000 -0.0000 0.0032 0.0020 0.0001 104. H10 (pz) 0.0002 0.0001 0.0000 0.0000 -0.0000 -0.0005 -0.0003 -0.0001 105. H11 (S) 0.3841 0.1436 0.0016 0.0053 -0.0211 0.0139 0.0171 -0.0002 106. H11 (S) 0.1436 0.0652 0.0001 0.0013 -0.0063 0.0026 0.0061 -0.0002 107. H11 (px) 0.0016 0.0001 0.0004 0.0001 -0.0002 0.0004 0.0001 0.0000 108. H11 (py) 0.0053 0.0013 0.0001 0.0005 -0.0004 0.0010 0.0006 -0.0000 109. H11 (pz) -0.0211 -0.0063 -0.0002 -0.0004 0.0015 -0.0009 -0.0009 0.0000 110. H12 (S) 0.0139 0.0026 0.0004 0.0010 -0.0009 0.3880 0.1311 0.0038 111. H12 (S) 0.0171 0.0061 0.0001 0.0006 -0.0009 0.1311 0.0507 0.0012 112. H12 (px) -0.0002 -0.0002 0.0000 -0.0000 0.0000 0.0038 0.0012 0.0002 113. H12 (py) 0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0212 0.0058 0.0002 114. H12 (pz) -0.0008 -0.0003 -0.0001 -0.0001 0.0001 -0.0022 -0.0011 0.0001 115. H13 (S) 0.0392 0.0450 0.0005 -0.0018 0.0005 0.0013 0.0037 0.0002 116. H13 (S) 0.0420 0.0305 0.0002 -0.0011 -0.0009 0.0029 0.0050 0.0001 117. H13 (px) -0.0009 -0.0007 -0.0002 0.0001 -0.0000 -0.0000 0.0001 -0.0000 118. H13 (py) 0.0001 -0.0012 0.0000 0.0000 -0.0001 0.0004 0.0002 -0.0000 119. H13 (pz) -0.0017 -0.0008 -0.0000 0.0000 0.0000 0.0002 -0.0001 -0.0000 120. H14 (S) -0.0054 -0.0023 0.0000 -0.0007 0.0003 -0.0426 -0.0297 0.0004 121. H14 (S) -0.0114 -0.0060 -0.0001 -0.0006 0.0007 -0.0359 -0.0207 0.0003 122. H14 (px) -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0011 -0.0008 -0.0001 123. H14 (py) -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0009 0.0005 0.0001 124. H14 (pz) -0.0002 -0.0002 -0.0000 0.0000 -0.0000 -0.0014 -0.0012 -0.0000 125. H15 (S) -0.0105 -0.0102 -0.0014 -0.0001 -0.0002 -0.0175 -0.0158 -0.0015 126. H15 (S) -0.0167 -0.0105 -0.0012 0.0000 0.0003 -0.0131 -0.0091 -0.0010 127. H15 (px) 0.0003 -0.0001 0.0000 0.0000 -0.0000 -0.0009 -0.0009 -0.0000 128. H15 (py) 0.0003 0.0002 0.0000 0.0000 -0.0000 -0.0015 -0.0007 -0.0000 129. H15 (pz) 0.0005 0.0003 0.0000 0.0000 -0.0000 0.0003 0.0002 -0.0000 130. H16 (S) 0.0033 -0.0034 -0.0000 0.0003 -0.0005 0.0015 -0.0020 0.0004 131. H16 (S) 0.0035 -0.0019 0.0004 0.0001 -0.0004 0.0012 -0.0006 0.0004 132. H16 (px) 0.0001 0.0002 0.0001 -0.0000 0.0000 0.0004 0.0002 0.0000 133. H16 (py) -0.0006 -0.0002 0.0000 -0.0000 0.0000 -0.0014 -0.0011 -0.0001 134. H16 (pz) 0.0015 0.0008 0.0000 0.0000 -0.0000 0.0007 0.0004 0.0000 135. O17 (S) 0.0017 -0.0008 -0.0001 -0.0006 -0.0002 0.0149 0.0065 -0.0009 136. O17 (S) 0.0011 0.0040 -0.0004 0.0015 0.0006 -0.0396 -0.0143 0.0012 137. O17 (S) -0.0083 0.0035 -0.0010 0.0030 0.0020 -0.0506 -0.0175 0.0006 138. O17 (px) -0.0055 0.0076 -0.0005 0.0009 -0.0004 0.0145 0.0084 -0.0062 139. O17 (py) -0.0037 -0.0067 0.0005 0.0031 0.0024 0.0571 0.0394 0.0019 140. O17 (pz) -0.0261 0.0036 0.0018 -0.0007 -0.0010 -0.0072 -0.0068 0.0019 141. O17 (px) 0.0019 0.0099 -0.0005 0.0005 -0.0006 -0.0121 -0.0041 -0.0039 142. O17 (py) -0.0025 -0.0034 0.0002 0.0025 0.0020 0.0424 0.0270 0.0017 143. O17 (pz) -0.0216 0.0024 0.0013 -0.0003 -0.0004 0.0023 -0.0019 0.0009 144. O17 (d5) -0.0003 0.0004 0.0000 -0.0001 -0.0000 -0.0030 -0.0015 -0.0000 145. O17 (d2) 0.0005 -0.0000 0.0000 0.0000 -0.0001 -0.0014 0.0001 -0.0003 146. O17 (d3) -0.0010 -0.0006 0.0001 -0.0000 -0.0000 -0.0031 -0.0010 0.0000 147. O17 (d4) 0.0006 0.0004 -0.0000 0.0000 0.0000 -0.0012 -0.0014 0.0000 148. O17 (d1) 0.0008 0.0005 -0.0000 0.0000 -0.0001 0.0077 0.0027 -0.0000 149. O18 (S) -0.0035 -0.0024 0.0004 -0.0000 -0.0001 0.0013 -0.0001 -0.0001 150. O18 (S) 0.0071 0.0031 -0.0001 0.0002 0.0001 -0.0020 0.0020 -0.0000 151. O18 (S) 0.0152 0.0054 0.0002 0.0002 -0.0006 -0.0027 0.0071 -0.0000 152. O18 (px) -0.0410 -0.0411 0.0015 0.0004 0.0001 0.0146 0.0229 -0.0009 153. O18 (py) 0.0466 0.0525 -0.0023 0.0035 0.0003 0.0109 0.0144 -0.0030 154. O18 (pz) -0.0229 -0.0222 -0.0038 0.0026 0.0030 0.0031 -0.0025 0.0005 155. O18 (px) -0.0266 -0.0259 0.0007 0.0003 0.0003 0.0115 0.0142 -0.0005 156. O18 (py) 0.0372 0.0389 -0.0019 0.0027 0.0002 0.0086 0.0106 -0.0023 157. O18 (pz) -0.0185 -0.0162 -0.0027 0.0018 0.0023 0.0048 0.0005 0.0004 158. O18 (d5) -0.0005 -0.0012 -0.0000 0.0000 -0.0000 0.0001 0.0003 -0.0000 159. O18 (d2) 0.0001 0.0001 0.0001 -0.0001 -0.0001 0.0003 0.0008 -0.0000 160. O18 (d3) 0.0002 0.0005 -0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0001 161. O18 (d4) 0.0009 0.0014 -0.0001 -0.0000 0.0001 -0.0000 -0.0006 0.0000 162. O18 (d1) -0.0007 -0.0011 0.0000 0.0000 0.0000 0.0002 -0.0001 0.0001 AO 113 114 115 116 117 118 119 120 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0004 0.0000 -0.0027 -0.0040 0.0001 -0.0004 -0.0002 0.0015 2. C 1 (S) 0.0006 -0.0005 0.0104 0.0093 -0.0007 0.0006 0.0006 -0.0031 3. C 1 (S) 0.0013 -0.0009 -0.0075 0.0018 -0.0012 0.0020 0.0007 -0.0212 4. C 1 (px) 0.0002 0.0000 -0.0017 0.0025 0.0005 -0.0001 -0.0002 0.0006 5. C 1 (py) -0.0003 0.0004 0.0035 0.0052 -0.0012 0.0005 0.0000 0.0004 6. C 1 (pz) -0.0004 -0.0002 0.0145 0.0029 -0.0009 0.0002 0.0003 -0.0050 7. C 1 (px) -0.0001 0.0001 -0.0036 -0.0069 0.0003 -0.0004 0.0003 0.0097 8. C 1 (py) -0.0003 -0.0004 -0.0168 -0.0058 -0.0003 0.0011 -0.0001 0.0060 9. C 1 (pz) -0.0005 -0.0007 0.0069 0.0025 0.0001 -0.0001 0.0003 -0.0040 10. C 1 (d5) 0.0001 -0.0001 0.0042 0.0039 -0.0003 0.0001 -0.0000 0.0005 11. C 1 (d2) 0.0000 0.0002 -0.0004 -0.0017 0.0000 -0.0001 0.0000 -0.0002 12. C 1 (d3) 0.0001 0.0001 0.0001 0.0002 -0.0001 0.0000 -0.0001 -0.0004 13. C 1 (d4) -0.0001 -0.0001 0.0007 0.0004 0.0001 -0.0001 -0.0000 -0.0001 14. C 1 (d1) -0.0002 0.0001 0.0014 0.0001 -0.0001 0.0000 -0.0000 0.0003 15. C 2 (S) 0.0001 0.0002 0.0086 0.0070 -0.0010 0.0008 -0.0003 0.0003 16. C 2 (S) 0.0000 -0.0007 -0.0309 -0.0147 0.0027 -0.0005 0.0003 -0.0032 17. C 2 (S) -0.0005 0.0003 -0.0050 -0.0077 0.0022 -0.0014 0.0011 0.0156 18. C 2 (px) 0.0001 0.0004 0.0128 0.0041 -0.0061 0.0026 -0.0017 0.0019 19. C 2 (py) 0.0001 0.0002 -0.0379 -0.0398 0.0030 -0.0016 0.0018 0.0021 20. C 2 (pz) 0.0003 -0.0009 0.0267 0.0341 -0.0026 0.0017 -0.0017 -0.0071 21. C 2 (px) 0.0004 0.0001 0.0165 0.0090 -0.0030 0.0007 -0.0012 -0.0094 22. C 2 (py) 0.0002 -0.0008 -0.0221 -0.0173 0.0013 -0.0002 0.0006 -0.0035 23. C 2 (pz) 0.0005 -0.0007 -0.0085 0.0056 -0.0014 0.0016 -0.0011 -0.0041 24. C 2 (d5) 0.0000 -0.0000 0.0040 0.0033 0.0000 -0.0001 -0.0003 0.0001 25. C 2 (d2) 0.0000 -0.0000 0.0039 0.0005 0.0002 -0.0005 -0.0001 0.0007 26. C 2 (d3) -0.0000 -0.0000 -0.0092 -0.0040 -0.0000 0.0005 -0.0001 0.0005 27. C 2 (d4) -0.0000 -0.0000 -0.0100 -0.0053 0.0001 0.0001 -0.0000 0.0018 28. C 2 (d1) 0.0000 0.0001 -0.0106 -0.0039 0.0001 0.0005 -0.0006 0.0014 29. C 3 (S) -0.0119 0.0000 -0.0009 0.0004 -0.0000 -0.0002 -0.0001 0.0080 30. C 3 (S) 0.0177 -0.0002 0.0012 -0.0013 -0.0000 0.0001 0.0004 -0.0293 31. C 3 (S) 0.0094 -0.0007 0.0072 0.0023 0.0008 -0.0004 -0.0002 -0.0069 32. C 3 (px) -0.0047 0.0028 -0.0004 -0.0005 -0.0002 -0.0004 -0.0005 0.0350 33. C 3 (py) -0.0147 0.0026 0.0033 -0.0005 0.0002 -0.0003 0.0001 0.0083 34. C 3 (pz) 0.0024 0.0120 -0.0008 -0.0017 -0.0000 -0.0003 -0.0003 0.0357 35. C 3 (px) -0.0023 0.0012 -0.0041 -0.0005 -0.0003 0.0001 -0.0004 0.0236 36. C 3 (py) -0.0052 0.0005 0.0011 0.0008 0.0003 -0.0000 -0.0004 0.0018 37. C 3 (pz) 0.0017 0.0042 0.0019 -0.0003 -0.0002 -0.0002 0.0002 -0.0035 38. C 3 (d5) -0.0003 0.0005 0.0004 -0.0003 -0.0000 -0.0000 -0.0000 0.0112 39. C 3 (d2) 0.0001 0.0002 -0.0002 -0.0002 -0.0000 -0.0000 -0.0000 0.0116 40. C 3 (d3) -0.0000 0.0004 -0.0012 -0.0008 -0.0000 -0.0000 -0.0000 0.0029 41. C 3 (d4) -0.0005 -0.0002 -0.0017 -0.0015 -0.0001 -0.0000 -0.0000 0.0085 42. C 3 (d1) 0.0000 0.0002 -0.0014 -0.0015 0.0000 -0.0000 -0.0000 0.0052 43. C 4 (S) 0.0001 0.0000 -0.0699 -0.0050 0.0033 0.0098 -0.0062 -0.0097 44. C 4 (S) -0.0001 0.0000 0.1408 0.0173 -0.0045 -0.0141 0.0085 0.0250 45. C 4 (S) 0.0007 0.0005 0.0488 -0.0060 -0.0019 -0.0080 0.0037 0.0404 46. C 4 (px) -0.0004 -0.0003 0.0863 0.0402 0.0095 -0.0050 0.0013 -0.0272 47. C 4 (py) 0.0000 -0.0003 0.2961 0.1223 -0.0047 -0.0084 0.0106 -0.0360 48. C 4 (pz) 0.0002 -0.0002 -0.1726 -0.0744 0.0013 0.0110 0.0065 -0.0196 49. C 4 (px) 0.0003 -0.0003 0.0343 0.0163 0.0038 -0.0020 0.0006 -0.0278 50. C 4 (py) -0.0003 -0.0001 0.1349 0.0562 -0.0022 -0.0035 0.0047 -0.0136 51. C 4 (pz) -0.0000 -0.0002 -0.0524 -0.0215 0.0006 0.0038 0.0029 -0.0256 52. C 4 (d5) 0.0000 -0.0000 -0.0027 -0.0012 -0.0002 0.0002 0.0001 0.0001 53. C 4 (d2) 0.0000 -0.0001 -0.0033 -0.0015 0.0003 -0.0002 -0.0004 -0.0003 54. C 4 (d3) 0.0000 0.0000 -0.0118 -0.0060 -0.0002 0.0003 -0.0002 0.0004 55. C 4 (d4) 0.0000 0.0000 -0.0105 -0.0058 0.0002 0.0003 0.0000 0.0018 56. C 4 (d1) -0.0000 0.0000 0.0048 0.0021 -0.0002 -0.0002 -0.0002 -0.0011 57. C 5 (S) -0.0008 0.0011 -0.0100 -0.0053 0.0001 0.0002 0.0000 -0.0699 58. C 5 (S) 0.0005 -0.0020 0.0254 0.0185 -0.0001 -0.0005 0.0000 0.1396 59. C 5 (S) 0.0006 -0.0016 0.0499 0.0301 -0.0002 -0.0009 0.0010 0.0493 60. C 5 (px) 0.0020 -0.0044 0.0168 0.0158 0.0004 0.0009 0.0006 -0.1079 61. C 5 (py) -0.0027 0.0021 0.0468 0.0430 0.0008 0.0005 0.0008 -0.2058 62. C 5 (pz) 0.0013 -0.0032 -0.0073 -0.0013 -0.0001 0.0003 0.0006 -0.2647 63. C 5 (px) 0.0011 -0.0015 0.0055 0.0060 -0.0002 0.0008 0.0009 -0.0598 64. C 5 (py) -0.0018 0.0014 0.0355 0.0259 0.0006 -0.0001 0.0007 -0.0908 65. C 5 (pz) 0.0003 -0.0014 -0.0211 -0.0085 -0.0001 0.0010 0.0002 -0.0967 66. C 5 (d5) -0.0002 0.0004 -0.0000 -0.0004 0.0000 0.0001 0.0001 0.0049 67. C 5 (d2) 0.0003 0.0001 -0.0008 -0.0009 0.0000 -0.0000 -0.0001 0.0076 68. C 5 (d3) -0.0006 0.0002 -0.0007 -0.0012 -0.0001 -0.0002 -0.0002 0.0131 69. C 5 (d4) -0.0004 0.0000 0.0012 0.0001 -0.0000 -0.0000 0.0001 -0.0022 70. C 5 (d1) -0.0006 0.0004 -0.0016 -0.0005 -0.0001 -0.0000 -0.0002 0.0057 71. C 6 (S) -0.0002 0.0001 0.0096 0.0062 0.0008 0.0012 0.0005 0.0098 72. C 6 (S) 0.0004 -0.0002 -0.0298 -0.0134 -0.0010 -0.0012 -0.0019 -0.0305 73. C 6 (S) 0.0009 -0.0008 -0.0147 -0.0085 -0.0012 -0.0014 -0.0018 -0.0150 74. C 6 (px) 0.0001 0.0001 -0.0211 -0.0201 -0.0029 -0.0023 -0.0024 0.0139 75. C 6 (py) 0.0004 -0.0006 -0.0376 -0.0418 -0.0020 -0.0038 -0.0029 0.0423 76. C 6 (pz) -0.0005 0.0005 -0.0041 0.0011 -0.0023 -0.0031 -0.0047 0.0091 77. C 6 (px) -0.0007 0.0001 0.0060 -0.0029 -0.0013 -0.0017 -0.0010 0.0034 78. C 6 (py) 0.0000 -0.0004 0.0026 -0.0077 -0.0009 -0.0021 -0.0009 -0.0024 79. C 6 (pz) 0.0000 -0.0001 0.0020 0.0010 -0.0015 -0.0016 -0.0021 -0.0002 80. C 6 (d5) 0.0001 -0.0000 -0.0116 -0.0052 -0.0001 0.0005 0.0000 -0.0084 81. C 6 (d2) 0.0000 -0.0000 -0.0018 -0.0019 0.0001 -0.0003 -0.0002 0.0052 82. C 6 (d3) 0.0000 0.0002 -0.0004 -0.0024 -0.0004 -0.0003 0.0001 0.0100 83. C 6 (d4) -0.0000 0.0001 -0.0088 -0.0039 0.0004 0.0003 -0.0002 -0.0070 84. C 6 (d1) -0.0001 0.0002 0.0111 0.0042 -0.0002 -0.0008 0.0000 0.0087 85. H 7 (S) 0.0000 0.0002 -0.0515 -0.0386 -0.0008 0.0010 -0.0005 0.0066 86. H 7 (S) -0.0002 0.0007 -0.0358 -0.0236 -0.0004 0.0009 -0.0006 0.0100 87. H 7 (px) 0.0000 0.0000 0.0009 0.0012 -0.0001 0.0001 -0.0001 0.0002 88. H 7 (py) 0.0000 -0.0000 0.0002 0.0004 0.0001 -0.0000 -0.0000 0.0000 89. H 7 (pz) -0.0000 -0.0000 0.0015 0.0013 -0.0001 0.0000 -0.0000 -0.0002 90. H 8 (S) 0.0003 0.0000 -0.0379 -0.0417 -0.0074 0.0017 0.0102 0.0059 91. H 8 (S) 0.0003 0.0000 -0.0467 -0.0267 -0.0027 0.0032 0.0033 -0.0035 92. H 8 (px) -0.0000 -0.0000 0.0037 0.0002 -0.0001 -0.0003 0.0006 -0.0001 93. H 8 (py) -0.0000 -0.0000 0.0098 0.0047 0.0000 -0.0003 0.0001 -0.0019 94. H 8 (pz) -0.0000 0.0000 -0.0069 -0.0009 0.0005 0.0005 -0.0006 -0.0005 95. H 9 (S) 0.0051 0.0109 0.0033 -0.0014 -0.0001 -0.0004 -0.0002 0.0499 96. H 9 (S) -0.0006 0.0050 0.0004 -0.0013 -0.0003 -0.0002 -0.0003 0.0550 97. H 9 (px) -0.0001 -0.0000 0.0008 0.0006 -0.0000 -0.0000 -0.0000 0.0008 98. H 9 (py) -0.0008 -0.0002 0.0003 0.0003 -0.0000 -0.0000 -0.0000 0.0003 99. H 9 (pz) -0.0007 -0.0004 -0.0003 0.0000 0.0000 0.0000 -0.0000 0.0011 100. H10 (S) -0.0009 0.0001 0.0038 0.0032 -0.0004 -0.0005 0.0003 -0.0383 101. H10 (S) -0.0004 0.0002 -0.0027 -0.0019 -0.0003 0.0001 0.0005 -0.0450 102. H10 (px) 0.0000 -0.0001 0.0012 0.0009 -0.0000 -0.0000 0.0000 -0.0028 103. H10 (py) 0.0000 0.0000 0.0014 0.0013 0.0000 0.0000 0.0000 -0.0072 104. H10 (pz) -0.0000 -0.0001 0.0002 0.0001 0.0000 0.0000 0.0000 -0.0099 105. H11 (S) 0.0002 -0.0008 0.0392 0.0420 -0.0009 0.0001 -0.0017 -0.0054 106. H11 (S) 0.0000 -0.0003 0.0450 0.0305 -0.0007 -0.0012 -0.0008 -0.0023 107. H11 (px) -0.0000 -0.0001 0.0005 0.0002 -0.0002 0.0000 -0.0000 0.0000 108. H11 (py) -0.0000 -0.0001 -0.0018 -0.0011 0.0001 0.0000 0.0000 -0.0007 109. H11 (pz) -0.0000 0.0001 0.0005 -0.0009 -0.0000 -0.0001 0.0000 0.0003 110. H12 (S) 0.0212 -0.0022 0.0013 0.0029 -0.0000 0.0004 0.0002 -0.0426 111. H12 (S) 0.0058 -0.0011 0.0037 0.0050 0.0001 0.0002 -0.0001 -0.0297 112. H12 (px) 0.0002 0.0001 0.0002 0.0001 -0.0000 -0.0000 -0.0000 0.0004 113. H12 (py) 0.0016 -0.0000 -0.0003 -0.0002 -0.0000 0.0000 0.0000 -0.0005 114. H12 (pz) -0.0000 0.0004 -0.0001 -0.0001 0.0000 -0.0000 -0.0000 0.0023 115. H13 (S) -0.0003 -0.0001 0.3844 0.1457 -0.0043 -0.0185 0.0093 -0.0203 116. H13 (S) -0.0002 -0.0001 0.1457 0.0646 -0.0011 -0.0057 0.0025 -0.0213 117. H13 (px) -0.0000 0.0000 -0.0043 -0.0011 0.0004 0.0002 -0.0002 -0.0007 118. H13 (py) 0.0000 -0.0000 -0.0185 -0.0057 0.0002 0.0012 -0.0005 -0.0010 119. H13 (pz) 0.0000 -0.0000 0.0093 0.0025 -0.0002 -0.0005 0.0007 -0.0015 120. H14 (S) -0.0005 0.0023 -0.0203 -0.0213 -0.0007 -0.0010 -0.0015 0.3841 121. H14 (S) -0.0009 0.0021 -0.0212 -0.0166 -0.0005 -0.0003 -0.0010 0.1469 122. H14 (px) 0.0001 -0.0001 0.0007 0.0003 -0.0000 -0.0000 -0.0000 0.0078 123. H14 (py) 0.0000 0.0001 0.0014 0.0007 -0.0000 -0.0000 0.0000 0.0123 124. H14 (pz) 0.0001 -0.0000 -0.0011 -0.0010 -0.0000 -0.0000 -0.0000 0.0156 125. H15 (S) 0.0004 -0.0009 -0.0258 -0.0155 0.0021 0.0006 0.0007 -0.0142 126. H15 (S) 0.0000 -0.0007 -0.0142 -0.0088 0.0017 0.0003 0.0003 -0.0036 127. H15 (px) 0.0000 -0.0000 -0.0018 -0.0016 -0.0001 -0.0001 0.0000 0.0007 128. H15 (py) -0.0001 0.0000 -0.0018 -0.0011 -0.0001 -0.0000 -0.0002 0.0027 129. H15 (pz) 0.0000 0.0000 -0.0002 -0.0001 -0.0000 -0.0001 -0.0001 0.0007 130. H16 (S) 0.0006 -0.0003 -0.0294 -0.0168 -0.0007 0.0019 0.0020 -0.0371 131. H16 (S) 0.0002 0.0000 -0.0138 -0.0074 -0.0009 0.0015 0.0016 -0.0230 132. H16 (px) 0.0000 0.0000 -0.0005 -0.0002 -0.0001 0.0000 -0.0001 0.0014 133. H16 (py) 0.0000 -0.0000 -0.0024 -0.0017 -0.0000 -0.0000 -0.0001 0.0015 134. H16 (pz) 0.0000 0.0000 -0.0006 -0.0004 -0.0001 -0.0001 -0.0001 -0.0003 135. O17 (S) -0.0004 0.0006 0.0013 0.0025 -0.0000 0.0000 -0.0001 0.0011 136. O17 (S) 0.0000 -0.0008 -0.0027 -0.0037 0.0001 -0.0001 -0.0001 -0.0006 137. O17 (S) -0.0005 -0.0001 -0.0092 -0.0101 0.0003 -0.0002 0.0002 -0.0032 138. O17 (px) -0.0006 0.0027 -0.0038 0.0016 0.0004 0.0004 0.0003 0.0055 139. O17 (py) -0.0014 -0.0006 -0.0009 -0.0087 0.0005 -0.0003 0.0002 0.0021 140. O17 (pz) 0.0007 -0.0029 -0.0129 -0.0041 0.0000 0.0004 0.0004 0.0017 141. O17 (px) -0.0008 0.0011 -0.0068 0.0004 0.0003 0.0004 -0.0000 0.0120 142. O17 (py) -0.0006 -0.0006 -0.0017 -0.0073 0.0004 -0.0003 0.0001 0.0078 143. O17 (pz) 0.0008 -0.0023 -0.0106 -0.0035 0.0000 0.0004 0.0003 -0.0012 144. O17 (d5) -0.0001 0.0002 -0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0014 145. O17 (d2) -0.0003 -0.0001 0.0002 0.0001 -0.0000 0.0000 0.0000 -0.0003 146. O17 (d3) -0.0002 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0003 147. O17 (d4) 0.0002 -0.0001 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0005 148. O17 (d1) 0.0003 -0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 149. O18 (S) 0.0001 0.0001 -0.0001 0.0008 -0.0000 -0.0000 0.0002 0.0000 150. O18 (S) -0.0002 -0.0001 -0.0007 -0.0034 0.0003 -0.0002 -0.0003 0.0006 151. O18 (S) -0.0008 -0.0001 0.0066 -0.0014 0.0005 -0.0007 -0.0006 -0.0005 152. O18 (px) -0.0007 0.0012 -0.0016 -0.0159 0.0005 -0.0007 -0.0000 -0.0002 153. O18 (py) -0.0000 0.0008 0.0048 0.0051 0.0002 -0.0000 -0.0001 0.0007 154. O18 (pz) 0.0000 0.0011 -0.0068 -0.0086 0.0020 -0.0005 0.0001 -0.0001 155. O18 (px) -0.0003 0.0009 -0.0034 -0.0107 0.0004 -0.0002 -0.0000 -0.0011 156. O18 (py) 0.0000 0.0007 0.0061 0.0046 0.0003 -0.0003 -0.0000 -0.0005 157. O18 (pz) 0.0001 0.0010 -0.0062 -0.0072 0.0014 -0.0004 -0.0000 0.0001 158. O18 (d5) -0.0000 0.0000 0.0002 -0.0003 0.0000 -0.0000 0.0000 -0.0001 159. O18 (d2) -0.0000 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 160. O18 (d3) 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 161. O18 (d4) 0.0000 -0.0000 -0.0000 0.0005 -0.0000 0.0000 -0.0000 0.0000 162. O18 (d1) -0.0000 -0.0000 -0.0003 -0.0003 0.0000 -0.0000 -0.0000 0.0001 AO 121 122 123 124 125 126 127 128 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0003 0.0002 0.0002 -0.0000 -0.0008 0.0036 0.0003 0.0001 2. C 1 (S) -0.0029 0.0001 -0.0002 0.0001 0.0072 0.0002 -0.0005 -0.0006 3. C 1 (S) -0.0148 -0.0007 -0.0003 0.0002 -0.0098 -0.0112 0.0004 -0.0007 4. C 1 (px) 0.0047 -0.0001 -0.0003 -0.0001 -0.0055 -0.0080 0.0004 0.0002 5. C 1 (py) 0.0063 -0.0001 0.0004 -0.0001 0.0055 0.0008 0.0001 -0.0006 6. C 1 (pz) -0.0054 0.0006 0.0001 0.0001 -0.0024 0.0004 0.0000 -0.0003 7. C 1 (px) 0.0057 0.0007 0.0002 0.0002 0.0110 0.0086 0.0002 -0.0001 8. C 1 (py) -0.0005 -0.0003 0.0002 0.0003 0.0035 0.0002 0.0003 -0.0000 9. C 1 (pz) -0.0061 0.0002 -0.0002 0.0002 0.0042 0.0015 0.0002 -0.0002 10. C 1 (d5) -0.0004 0.0001 0.0001 -0.0000 -0.0007 -0.0020 0.0000 -0.0000 11. C 1 (d2) 0.0012 -0.0001 0.0000 0.0000 -0.0018 0.0003 -0.0000 0.0000 12. C 1 (d3) 0.0015 -0.0001 0.0000 0.0000 0.0002 0.0003 -0.0000 -0.0000 13. C 1 (d4) -0.0003 -0.0002 0.0000 0.0000 0.0002 0.0014 -0.0001 0.0000 14. C 1 (d1) -0.0004 -0.0001 -0.0000 -0.0000 -0.0013 -0.0010 0.0000 0.0001 15. C 2 (S) -0.0012 0.0002 0.0002 -0.0001 -0.0110 -0.0062 -0.0001 0.0003 16. C 2 (S) -0.0035 -0.0002 -0.0002 0.0003 0.0229 0.0138 0.0004 -0.0001 17. C 2 (S) 0.0137 0.0012 0.0000 0.0002 0.0691 0.0395 0.0006 -0.0012 18. C 2 (px) 0.0092 -0.0001 0.0003 -0.0002 -0.0421 -0.0392 0.0007 0.0010 19. C 2 (py) 0.0026 -0.0007 -0.0002 0.0001 0.0092 0.0110 0.0005 0.0004 20. C 2 (pz) -0.0119 -0.0001 -0.0001 -0.0003 -0.0252 -0.0278 0.0005 0.0006 21. C 2 (px) 0.0001 -0.0005 0.0001 -0.0003 -0.0443 -0.0300 -0.0003 0.0009 22. C 2 (py) -0.0048 -0.0004 -0.0003 0.0003 0.0117 0.0056 0.0008 0.0000 23. C 2 (pz) -0.0070 -0.0006 -0.0000 0.0001 -0.0212 -0.0185 0.0005 0.0005 24. C 2 (d5) -0.0002 -0.0000 -0.0000 -0.0000 0.0002 -0.0004 0.0000 0.0000 25. C 2 (d2) 0.0003 0.0000 -0.0000 -0.0000 -0.0013 0.0001 -0.0000 0.0001 26. C 2 (d3) 0.0007 -0.0000 -0.0000 0.0000 0.0003 0.0003 -0.0000 0.0000 27. C 2 (d4) 0.0016 -0.0000 -0.0000 0.0001 -0.0008 -0.0000 0.0001 0.0002 28. C 2 (d1) 0.0015 -0.0000 -0.0001 0.0000 0.0001 -0.0004 0.0001 0.0002 29. C 3 (S) 0.0067 -0.0013 0.0006 -0.0004 -0.0095 -0.0063 -0.0001 0.0002 30. C 3 (S) -0.0146 0.0025 -0.0020 0.0002 0.0229 0.0160 0.0001 -0.0004 31. C 3 (S) -0.0061 0.0025 -0.0017 0.0010 0.0547 0.0327 0.0006 -0.0004 32. C 3 (px) 0.0276 -0.0041 0.0029 -0.0031 -0.0311 -0.0245 -0.0006 -0.0002 33. C 3 (py) 0.0215 0.0032 -0.0029 0.0012 0.0302 0.0251 0.0006 0.0012 34. C 3 (pz) 0.0497 -0.0043 0.0017 -0.0026 -0.0240 -0.0245 0.0002 -0.0005 35. C 3 (px) 0.0144 -0.0007 0.0014 -0.0010 -0.0253 -0.0160 -0.0007 0.0003 36. C 3 (py) 0.0060 0.0013 -0.0014 0.0007 0.0160 0.0138 0.0001 0.0008 37. C 3 (pz) 0.0092 -0.0022 0.0006 -0.0016 -0.0236 -0.0181 -0.0001 -0.0003 38. C 3 (d5) 0.0071 0.0004 0.0002 0.0001 0.0013 0.0013 0.0000 0.0000 39. C 3 (d2) 0.0038 0.0006 0.0003 0.0005 -0.0006 -0.0003 0.0000 0.0001 40. C 3 (d3) 0.0031 -0.0003 -0.0001 0.0000 0.0016 0.0000 0.0002 0.0001 41. C 3 (d4) 0.0028 -0.0001 0.0001 0.0006 0.0008 0.0002 0.0002 0.0003 42. C 3 (d1) 0.0030 -0.0000 0.0000 -0.0001 0.0010 0.0008 0.0000 0.0001 43. C 4 (S) -0.0057 0.0000 -0.0002 -0.0001 0.0100 0.0039 -0.0011 -0.0006 44. C 4 (S) 0.0177 0.0002 0.0005 0.0003 -0.0283 -0.0096 0.0010 0.0017 45. C 4 (S) 0.0244 0.0001 0.0003 0.0010 -0.0312 -0.0120 0.0010 0.0024 46. C 4 (px) -0.0283 -0.0001 0.0002 -0.0004 0.0320 0.0385 -0.0029 -0.0023 47. C 4 (py) -0.0328 0.0006 0.0013 -0.0008 0.0056 -0.0031 -0.0022 -0.0043 48. C 4 (pz) -0.0121 -0.0001 0.0003 0.0002 0.0261 0.0235 -0.0020 -0.0030 49. C 4 (px) -0.0207 -0.0007 0.0001 -0.0004 -0.0098 0.0047 -0.0017 -0.0008 50. C 4 (py) -0.0139 0.0007 0.0011 -0.0005 0.0078 0.0016 -0.0012 -0.0025 51. C 4 (pz) -0.0124 -0.0003 -0.0002 -0.0007 0.0040 0.0075 -0.0014 -0.0013 52. C 4 (d5) 0.0001 -0.0001 -0.0002 0.0001 0.0001 -0.0010 0.0004 0.0001 53. C 4 (d2) 0.0001 -0.0000 -0.0002 0.0000 0.0127 0.0051 0.0006 -0.0002 54. C 4 (d3) 0.0011 -0.0001 -0.0000 0.0000 -0.0032 -0.0027 0.0004 0.0001 55. C 4 (d4) 0.0015 -0.0001 -0.0001 0.0001 0.0124 0.0059 0.0004 -0.0001 56. C 4 (d1) -0.0002 0.0001 0.0001 -0.0002 -0.0001 -0.0014 0.0001 -0.0001 57. C 5 (S) -0.0046 -0.0031 -0.0071 -0.0093 0.0103 0.0058 0.0000 0.0014 58. C 5 (S) 0.0148 0.0051 0.0101 0.0128 -0.0292 -0.0137 -0.0011 -0.0020 59. C 5 (S) -0.0093 0.0039 0.0056 0.0063 -0.0256 -0.0160 -0.0010 -0.0023 60. C 5 (px) -0.0435 0.0089 -0.0051 -0.0078 0.0098 0.0172 -0.0020 -0.0020 61. C 5 (py) -0.0880 -0.0054 0.0016 -0.0106 -0.0381 -0.0360 -0.0027 -0.0072 62. C 5 (pz) -0.1128 -0.0078 -0.0105 -0.0030 0.0159 0.0122 0.0007 0.0019 63. C 5 (px) -0.0235 0.0034 -0.0023 -0.0037 -0.0096 -0.0009 -0.0010 -0.0011 64. C 5 (py) -0.0366 -0.0022 0.0006 -0.0047 -0.0026 -0.0081 -0.0012 -0.0037 65. C 5 (pz) -0.0414 -0.0025 -0.0042 -0.0008 0.0048 0.0043 0.0003 0.0010 66. C 5 (d5) 0.0030 -0.0001 0.0000 0.0002 -0.0007 -0.0002 0.0000 0.0001 67. C 5 (d2) 0.0044 0.0006 -0.0001 0.0001 0.0073 0.0045 0.0000 0.0001 68. C 5 (d3) 0.0068 -0.0000 0.0002 0.0003 -0.0086 -0.0028 -0.0004 0.0007 69. C 5 (d4) -0.0005 -0.0002 -0.0003 0.0001 -0.0085 -0.0027 -0.0003 0.0004 70. C 5 (d1) 0.0033 -0.0000 0.0004 -0.0001 -0.0113 -0.0060 -0.0002 0.0001 71. C 6 (S) 0.0063 -0.0007 -0.0014 0.0002 -0.0702 -0.0084 -0.0101 0.0060 72. C 6 (S) -0.0153 0.0009 0.0018 -0.0014 0.1389 0.0203 0.0138 -0.0083 73. C 6 (S) -0.0123 0.0005 0.0024 -0.0011 0.0501 -0.0027 0.0072 -0.0046 74. C 6 (px) 0.0137 -0.0017 -0.0015 0.0006 -0.2839 -0.1236 -0.0047 0.0098 75. C 6 (py) 0.0437 -0.0021 -0.0071 0.0028 0.1748 0.0747 0.0097 0.0042 76. C 6 (pz) 0.0144 0.0012 0.0025 -0.0025 -0.1131 -0.0414 -0.0082 0.0048 77. C 6 (px) 0.0056 -0.0008 -0.0005 -0.0000 -0.1100 -0.0472 -0.0018 0.0037 78. C 6 (py) 0.0092 -0.0012 -0.0036 0.0007 0.0683 0.0285 0.0038 0.0018 79. C 6 (pz) 0.0032 0.0001 0.0016 -0.0012 -0.0553 -0.0223 -0.0036 0.0019 80. C 6 (d5) -0.0027 -0.0003 -0.0004 -0.0002 -0.0044 -0.0021 0.0000 0.0002 81. C 6 (d2) 0.0035 0.0003 -0.0001 -0.0001 0.0084 0.0047 0.0002 0.0001 82. C 6 (d3) 0.0060 0.0000 0.0000 0.0001 -0.0052 -0.0027 0.0001 0.0004 83. C 6 (d4) -0.0019 -0.0005 -0.0005 -0.0002 0.0055 0.0028 0.0003 0.0001 84. C 6 (d1) 0.0028 -0.0001 0.0007 0.0004 -0.0114 -0.0057 -0.0003 0.0002 85. H 7 (S) 0.0099 -0.0006 -0.0001 0.0002 -0.0138 -0.0127 0.0010 0.0012 86. H 7 (S) 0.0093 -0.0002 -0.0001 -0.0000 -0.0094 -0.0054 0.0004 0.0009 87. H 7 (px) 0.0001 0.0000 0.0000 0.0000 -0.0007 -0.0004 -0.0000 -0.0000 88. H 7 (py) -0.0002 0.0000 0.0000 -0.0000 0.0009 0.0009 -0.0000 -0.0000 89. H 7 (pz) -0.0004 0.0000 -0.0000 -0.0000 -0.0009 -0.0009 -0.0000 0.0000 90. H 8 (S) 0.0087 -0.0001 0.0005 0.0006 -0.0251 -0.0162 0.0004 -0.0006 91. H 8 (S) 0.0003 -0.0005 0.0000 0.0005 -0.0202 -0.0124 0.0003 -0.0002 92. H 8 (px) -0.0002 0.0000 0.0000 0.0000 0.0017 0.0011 0.0000 -0.0001 93. H 8 (py) -0.0015 0.0000 0.0000 -0.0001 0.0001 -0.0001 -0.0001 -0.0001 94. H 8 (pz) -0.0007 -0.0000 -0.0000 0.0000 0.0020 0.0014 -0.0000 -0.0000 95. H 9 (S) 0.0572 -0.0008 0.0004 -0.0010 0.0008 -0.0037 0.0003 -0.0001 96. H 9 (S) 0.0415 -0.0000 0.0012 0.0005 0.0002 -0.0014 0.0002 0.0002 97. H 9 (px) 0.0002 -0.0001 0.0001 -0.0000 -0.0007 -0.0006 -0.0000 -0.0000 98. H 9 (py) -0.0000 0.0001 -0.0001 0.0001 0.0014 0.0009 0.0001 0.0000 99. H 9 (pz) -0.0009 0.0000 0.0001 0.0001 -0.0009 -0.0004 -0.0000 0.0000 100. H10 (S) -0.0411 -0.0090 0.0028 0.0084 -0.0358 -0.0251 0.0007 0.0007 101. H10 (S) -0.0241 -0.0051 -0.0003 0.0016 -0.0296 -0.0176 0.0003 0.0006 102. H10 (px) -0.0031 -0.0002 0.0002 0.0005 -0.0001 -0.0002 0.0000 -0.0001 103. H10 (py) -0.0028 -0.0001 -0.0001 -0.0005 -0.0017 -0.0011 -0.0001 -0.0002 104. H10 (pz) -0.0026 0.0001 -0.0006 -0.0007 0.0015 0.0011 -0.0000 0.0000 105. H11 (S) -0.0114 -0.0000 -0.0000 -0.0002 -0.0105 -0.0167 0.0003 0.0003 106. H11 (S) -0.0060 0.0001 0.0001 -0.0002 -0.0102 -0.0105 -0.0001 0.0002 107. H11 (px) -0.0001 0.0000 0.0000 -0.0000 -0.0014 -0.0012 0.0000 0.0000 108. H11 (py) -0.0006 -0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 109. H11 (pz) 0.0007 -0.0000 0.0000 -0.0000 -0.0002 0.0003 -0.0000 -0.0000 110. H12 (S) -0.0359 -0.0011 0.0009 -0.0014 -0.0175 -0.0131 -0.0009 -0.0015 111. H12 (S) -0.0207 -0.0008 0.0005 -0.0012 -0.0158 -0.0091 -0.0009 -0.0007 112. H12 (px) 0.0003 -0.0001 0.0001 -0.0000 -0.0015 -0.0010 -0.0000 -0.0000 113. H12 (py) -0.0009 0.0001 0.0000 0.0001 0.0004 0.0000 0.0000 -0.0001 114. H12 (pz) 0.0021 -0.0001 0.0001 -0.0000 -0.0009 -0.0007 -0.0000 0.0000 115. H13 (S) -0.0212 0.0007 0.0014 -0.0011 -0.0258 -0.0142 -0.0018 -0.0018 116. H13 (S) -0.0166 0.0003 0.0007 -0.0010 -0.0155 -0.0088 -0.0016 -0.0011 117. H13 (px) -0.0005 -0.0000 -0.0000 -0.0000 0.0021 0.0017 -0.0001 -0.0001 118. H13 (py) -0.0003 -0.0000 -0.0000 -0.0000 0.0006 0.0003 -0.0001 -0.0000 119. H13 (pz) -0.0010 -0.0000 0.0000 -0.0000 0.0007 0.0003 0.0000 -0.0002 120. H14 (S) 0.1469 0.0078 0.0123 0.0156 -0.0142 -0.0036 0.0007 0.0027 121. H14 (S) 0.0677 0.0026 0.0036 0.0046 -0.0043 -0.0002 0.0004 0.0019 122. H14 (px) 0.0026 0.0005 0.0002 0.0002 0.0009 0.0008 -0.0000 -0.0000 123. H14 (py) 0.0036 0.0002 0.0007 0.0006 -0.0025 -0.0016 -0.0001 -0.0001 124. H14 (pz) 0.0046 0.0002 0.0006 0.0011 0.0006 0.0003 0.0001 0.0001 125. H15 (S) -0.0043 0.0009 -0.0025 0.0006 0.3846 0.1490 0.0165 -0.0105 126. H15 (S) -0.0002 0.0008 -0.0016 0.0003 0.1490 0.0662 0.0050 -0.0033 127. H15 (px) 0.0004 -0.0000 -0.0001 0.0001 0.0165 0.0050 0.0011 -0.0005 128. H15 (py) 0.0019 -0.0000 -0.0001 0.0001 -0.0105 -0.0033 -0.0005 0.0006 129. H15 (pz) 0.0006 0.0001 0.0000 -0.0000 0.0083 0.0031 0.0003 -0.0002 130. H16 (S) -0.0240 -0.0021 -0.0008 0.0008 -0.0353 -0.0413 0.0083 -0.0029 131. H16 (S) -0.0124 -0.0019 -0.0006 0.0006 -0.0387 -0.0243 0.0015 -0.0001 132. H16 (px) 0.0012 -0.0001 -0.0000 -0.0000 -0.0106 -0.0030 -0.0008 0.0006 133. H16 (py) 0.0010 -0.0000 -0.0002 0.0001 0.0063 0.0021 0.0005 -0.0000 134. H16 (pz) -0.0004 0.0000 0.0001 -0.0000 -0.0027 -0.0031 0.0005 -0.0002 135. O17 (S) -0.0036 0.0004 0.0000 0.0000 -0.0015 -0.0013 -0.0000 0.0000 136. O17 (S) 0.0066 -0.0011 0.0001 -0.0001 0.0023 0.0007 0.0003 0.0001 137. O17 (S) 0.0095 -0.0018 -0.0000 -0.0000 0.0127 0.0057 0.0009 -0.0001 138. O17 (px) 0.0017 0.0023 -0.0004 0.0001 -0.0030 -0.0093 0.0004 -0.0004 139. O17 (py) -0.0088 -0.0010 -0.0005 0.0004 0.0034 0.0115 -0.0008 0.0008 140. O17 (pz) -0.0230 0.0006 0.0001 -0.0006 -0.0091 -0.0175 0.0005 0.0003 141. O17 (px) 0.0031 0.0021 -0.0001 0.0003 0.0021 -0.0036 0.0003 -0.0001 142. O17 (py) -0.0036 -0.0007 -0.0001 0.0003 0.0055 0.0095 -0.0005 0.0005 143. O17 (pz) -0.0183 0.0007 -0.0000 -0.0003 -0.0057 -0.0116 0.0004 0.0002 144. O17 (d5) 0.0010 -0.0000 0.0001 -0.0000 -0.0008 -0.0010 0.0000 -0.0000 145. O17 (d2) -0.0004 0.0001 -0.0000 0.0001 -0.0001 0.0001 0.0000 0.0000 146. O17 (d3) -0.0004 0.0000 -0.0000 0.0000 0.0005 0.0002 0.0000 0.0000 147. O17 (d4) -0.0002 0.0001 -0.0000 0.0000 0.0003 0.0002 0.0000 -0.0000 148. O17 (d1) -0.0005 -0.0000 0.0000 -0.0000 -0.0002 -0.0006 -0.0000 -0.0000 149. O18 (S) 0.0006 0.0000 0.0000 0.0000 -0.0009 -0.0016 -0.0001 0.0001 150. O18 (S) -0.0007 0.0000 0.0001 -0.0000 0.0012 0.0037 0.0000 -0.0000 151. O18 (S) -0.0031 -0.0000 0.0002 -0.0002 0.0003 0.0054 -0.0001 0.0001 152. O18 (px) 0.0009 -0.0001 0.0004 0.0002 -0.0012 0.0130 -0.0000 -0.0000 153. O18 (py) -0.0058 0.0000 -0.0001 -0.0003 0.0012 -0.0008 0.0002 -0.0001 154. O18 (pz) 0.0067 -0.0012 -0.0003 0.0003 0.0009 0.0074 -0.0001 0.0000 155. O18 (px) 0.0010 -0.0002 0.0002 0.0001 -0.0025 0.0072 -0.0000 -0.0000 156. O18 (py) -0.0044 0.0001 -0.0001 -0.0003 0.0007 -0.0003 0.0002 -0.0001 157. O18 (pz) 0.0054 -0.0010 -0.0002 0.0001 -0.0007 0.0054 -0.0001 0.0001 158. O18 (d5) 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0002 0.0000 -0.0000 159. O18 (d2) -0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 160. O18 (d3) 0.0001 0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 161. O18 (d4) 0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0004 -0.0000 0.0000 162. O18 (d1) 0.0001 -0.0000 -0.0000 0.0000 -0.0002 -0.0000 -0.0000 0.0000 AO 129 130 131 132 133 134 135 136 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0001 -0.0021 0.0012 -0.0002 0.0004 0.0001 0.0077 -0.0119 2. C 1 (S) 0.0002 -0.0099 -0.0038 0.0005 -0.0007 -0.0009 -0.0091 0.0138 3. C 1 (S) -0.0017 0.0535 0.0257 -0.0009 -0.0002 0.0015 0.0214 -0.0241 4. C 1 (px) 0.0006 0.0073 -0.0047 -0.0005 0.0004 0.0010 0.0190 -0.0382 5. C 1 (py) -0.0002 0.0010 0.0102 0.0004 -0.0003 -0.0007 0.0338 -0.0724 6. C 1 (pz) -0.0005 0.0058 -0.0048 -0.0006 0.0003 -0.0009 0.0026 -0.0062 7. C 1 (px) 0.0006 -0.0190 -0.0107 -0.0001 0.0003 -0.0009 -0.0175 0.0224 8. C 1 (py) -0.0001 0.0042 0.0040 0.0001 0.0001 -0.0000 0.0010 -0.0169 9. C 1 (pz) 0.0000 0.0019 -0.0064 -0.0005 0.0003 -0.0003 0.0089 -0.0179 10. C 1 (d5) 0.0000 -0.0005 0.0012 0.0000 0.0000 0.0000 0.0058 -0.0119 11. C 1 (d2) -0.0000 0.0013 0.0003 0.0000 -0.0002 0.0001 -0.0048 0.0080 12. C 1 (d3) 0.0001 -0.0012 0.0006 0.0001 -0.0002 -0.0000 0.0013 -0.0019 13. C 1 (d4) -0.0001 0.0003 -0.0004 0.0000 -0.0001 -0.0000 0.0070 -0.0144 14. C 1 (d1) 0.0001 -0.0007 0.0000 0.0001 0.0000 0.0001 -0.0115 0.0229 15. C 2 (S) -0.0004 0.0053 0.0030 -0.0001 0.0002 0.0004 -0.0022 0.0051 16. C 2 (S) 0.0003 -0.0068 -0.0046 -0.0004 -0.0003 -0.0009 0.0058 -0.0103 17. C 2 (S) 0.0018 -0.0615 -0.0242 -0.0002 -0.0003 -0.0040 -0.0054 0.0059 18. C 2 (px) 0.0004 0.0174 0.0207 0.0016 0.0002 0.0018 0.0007 -0.0033 19. C 2 (py) 0.0002 0.0032 -0.0043 -0.0007 0.0004 0.0001 -0.0111 0.0237 20. C 2 (pz) 0.0003 0.0165 0.0119 0.0002 -0.0003 0.0023 -0.0039 0.0115 21. C 2 (px) -0.0003 0.0186 0.0146 0.0011 -0.0002 0.0018 0.0044 0.0005 22. C 2 (py) 0.0002 0.0088 -0.0004 -0.0007 0.0006 0.0004 0.0058 -0.0033 23. C 2 (pz) -0.0003 0.0278 0.0136 -0.0000 0.0001 0.0021 0.0006 -0.0024 24. C 2 (d5) 0.0001 -0.0011 -0.0007 0.0000 0.0000 0.0001 0.0002 0.0000 25. C 2 (d2) 0.0001 -0.0025 -0.0024 0.0001 0.0001 0.0001 -0.0008 0.0011 26. C 2 (d3) -0.0000 0.0005 0.0009 0.0001 0.0000 -0.0001 -0.0008 0.0008 27. C 2 (d4) 0.0001 0.0005 0.0001 0.0001 0.0001 0.0001 0.0017 -0.0020 28. C 2 (d1) 0.0002 -0.0017 -0.0009 0.0001 0.0002 0.0001 -0.0002 0.0001 29. C 3 (S) -0.0001 0.0032 0.0031 -0.0003 -0.0000 0.0003 0.0047 -0.0049 30. C 3 (S) 0.0001 -0.0028 -0.0060 0.0000 0.0007 -0.0006 -0.0059 0.0011 31. C 3 (S) 0.0013 -0.0398 -0.0225 0.0001 0.0009 -0.0024 0.0328 -0.0511 32. C 3 (px) -0.0001 0.0014 0.0028 0.0004 -0.0013 0.0008 -0.0314 0.0684 33. C 3 (py) -0.0002 -0.0082 -0.0086 -0.0005 0.0014 -0.0010 -0.0064 0.0146 34. C 3 (pz) 0.0003 0.0105 0.0087 0.0004 -0.0012 0.0014 0.0163 -0.0379 35. C 3 (px) -0.0002 0.0001 0.0005 0.0004 -0.0004 0.0005 -0.0060 0.0208 36. C 3 (py) -0.0001 -0.0100 -0.0061 0.0001 0.0007 -0.0009 0.0073 -0.0070 37. C 3 (pz) -0.0004 0.0224 0.0111 -0.0001 -0.0006 0.0015 0.0003 -0.0084 38. C 3 (d5) 0.0001 -0.0022 -0.0014 0.0000 -0.0001 0.0000 0.0013 -0.0027 39. C 3 (d2) 0.0000 -0.0010 -0.0018 -0.0001 0.0001 0.0000 0.0079 -0.0162 40. C 3 (d3) -0.0000 0.0012 0.0013 0.0000 0.0002 -0.0000 -0.0010 0.0018 41. C 3 (d4) -0.0002 0.0034 0.0021 0.0000 0.0004 -0.0001 -0.0071 0.0158 42. C 3 (d1) -0.0000 -0.0009 -0.0009 0.0001 0.0000 -0.0000 0.0014 -0.0031 43. C 4 (S) -0.0010 0.0088 0.0060 -0.0003 -0.0005 -0.0005 0.0003 -0.0003 44. C 4 (S) 0.0018 -0.0316 -0.0152 0.0016 0.0011 0.0007 -0.0006 0.0014 45. C 4 (S) 0.0008 -0.0009 -0.0069 0.0012 0.0016 0.0018 0.0005 0.0050 46. C 4 (px) -0.0024 0.0003 -0.0193 -0.0031 -0.0023 -0.0022 -0.0004 0.0019 47. C 4 (py) -0.0035 0.0213 0.0287 -0.0025 -0.0038 -0.0028 0.0012 -0.0042 48. C 4 (pz) -0.0041 0.0452 0.0468 -0.0018 -0.0026 -0.0043 -0.0003 -0.0015 49. C 4 (px) -0.0017 0.0195 0.0009 -0.0013 -0.0013 0.0001 -0.0029 0.0037 50. C 4 (py) -0.0011 -0.0037 0.0072 -0.0011 -0.0022 -0.0017 -0.0010 -0.0024 51. C 4 (pz) -0.0018 0.0159 0.0183 -0.0006 -0.0015 -0.0018 0.0006 -0.0002 52. C 4 (d5) -0.0003 0.0128 0.0057 -0.0003 0.0003 0.0005 -0.0003 0.0009 53. C 4 (d2) 0.0005 -0.0044 -0.0042 -0.0003 0.0003 0.0001 -0.0006 0.0012 54. C 4 (d3) -0.0001 0.0110 0.0039 -0.0002 0.0003 0.0007 -0.0000 -0.0002 55. C 4 (d4) 0.0002 -0.0040 -0.0015 -0.0001 0.0002 -0.0004 -0.0005 0.0009 56. C 4 (d1) 0.0004 -0.0049 -0.0029 0.0001 -0.0000 0.0001 -0.0003 0.0007 57. C 5 (S) -0.0006 0.0080 0.0061 0.0003 0.0006 -0.0003 -0.0011 0.0024 58. C 5 (S) 0.0012 -0.0302 -0.0148 -0.0003 -0.0021 0.0003 0.0041 -0.0075 59. C 5 (S) 0.0002 0.0010 -0.0040 -0.0013 -0.0016 0.0012 -0.0118 0.0177 60. C 5 (px) 0.0012 -0.0212 -0.0357 -0.0019 -0.0014 0.0014 0.0079 -0.0201 61. C 5 (py) 0.0027 -0.0230 -0.0112 -0.0019 -0.0072 0.0023 -0.0003 0.0010 62. C 5 (pz) -0.0019 0.0389 0.0392 0.0012 0.0026 -0.0021 -0.0028 0.0059 63. C 5 (px) -0.0003 0.0140 -0.0032 -0.0012 -0.0009 0.0014 -0.0053 0.0064 64. C 5 (py) 0.0013 -0.0181 -0.0081 -0.0011 -0.0035 0.0004 -0.0003 -0.0003 65. C 5 (pz) -0.0009 0.0182 0.0170 0.0005 0.0014 -0.0009 -0.0051 0.0101 66. C 5 (d5) -0.0003 0.0059 0.0032 -0.0001 0.0001 0.0000 0.0004 -0.0006 67. C 5 (d2) 0.0004 -0.0118 -0.0059 0.0002 0.0001 -0.0005 -0.0006 0.0004 68. C 5 (d3) 0.0000 -0.0089 -0.0024 0.0007 0.0000 -0.0004 -0.0007 0.0016 69. C 5 (d4) -0.0005 0.0075 0.0045 0.0002 0.0000 0.0001 -0.0010 0.0018 70. C 5 (d1) -0.0001 0.0055 0.0014 0.0000 -0.0001 0.0006 0.0008 -0.0009 71. C 6 (S) -0.0033 -0.0678 -0.0032 0.0078 -0.0028 -0.0087 -0.0007 0.0025 72. C 6 (S) 0.0050 0.1356 0.0121 -0.0108 0.0039 0.0126 0.0019 -0.0035 73. C 6 (S) 0.0038 0.0609 -0.0027 -0.0054 0.0016 0.0080 0.0043 -0.0114 74. C 6 (px) -0.0086 0.2099 0.0850 0.0036 0.0015 0.0123 0.0009 -0.0001 75. C 6 (py) 0.0051 -0.0665 -0.0286 0.0014 0.0097 -0.0039 -0.0054 0.0121 76. C 6 (pz) 0.0084 -0.2748 -0.1100 0.0114 -0.0038 -0.0062 0.0004 0.0000 77. C 6 (px) -0.0031 0.0772 0.0299 0.0014 0.0004 0.0050 -0.0003 -0.0006 78. C 6 (py) 0.0018 -0.0215 -0.0085 0.0005 0.0039 -0.0015 -0.0034 0.0075 79. C 6 (pz) 0.0040 -0.1236 -0.0483 0.0052 -0.0020 -0.0025 -0.0014 -0.0010 80. C 6 (d5) -0.0003 0.0086 0.0049 0.0000 0.0001 0.0002 0.0001 -0.0000 81. C 6 (d2) 0.0006 -0.0141 -0.0075 0.0002 0.0002 -0.0004 -0.0003 -0.0002 82. C 6 (d3) -0.0001 0.0037 0.0020 0.0002 0.0003 0.0002 -0.0001 0.0004 83. C 6 (d4) -0.0002 0.0057 0.0026 -0.0002 0.0003 -0.0000 -0.0003 0.0008 84. C 6 (d1) 0.0001 -0.0043 -0.0019 0.0003 -0.0002 0.0002 0.0001 0.0005 85. H 7 (S) 0.0007 0.0077 0.0070 0.0008 0.0005 0.0009 -0.0048 0.0082 86. H 7 (S) 0.0004 0.0011 0.0010 0.0005 0.0004 0.0005 -0.0071 0.0106 87. H 7 (px) -0.0000 -0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0001 88. H 7 (py) -0.0000 -0.0008 -0.0007 -0.0000 0.0000 -0.0001 0.0002 -0.0008 89. H 7 (pz) 0.0000 0.0000 0.0002 0.0000 -0.0000 0.0000 0.0003 -0.0006 90. H 8 (S) -0.0025 0.0523 0.0545 0.0002 -0.0006 -0.0008 0.0001 -0.0032 91. H 8 (S) -0.0025 0.0602 0.0404 -0.0005 -0.0001 0.0008 0.0002 -0.0017 92. H 8 (px) -0.0000 -0.0002 0.0006 -0.0001 -0.0001 -0.0002 0.0001 -0.0000 93. H 8 (py) -0.0001 0.0007 0.0001 -0.0001 -0.0001 0.0000 0.0001 -0.0003 94. H 8 (pz) -0.0001 0.0013 -0.0006 -0.0001 -0.0000 0.0000 0.0001 -0.0000 95. H 9 (S) 0.0005 -0.0014 -0.0006 0.0004 -0.0005 0.0006 0.0000 -0.0087 96. H 9 (S) 0.0004 -0.0070 -0.0012 0.0004 -0.0004 0.0001 -0.0071 0.0139 97. H 9 (px) 0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0007 0.0005 98. H 9 (py) -0.0000 -0.0000 -0.0001 -0.0000 0.0001 -0.0000 -0.0002 0.0007 99. H 9 (pz) 0.0000 -0.0004 -0.0001 0.0000 -0.0000 0.0000 0.0012 -0.0012 100. H10 (S) -0.0021 0.0504 0.0510 0.0012 0.0003 -0.0003 -0.0065 0.0160 101. H10 (S) -0.0022 0.0572 0.0382 0.0002 0.0002 0.0011 -0.0039 0.0101 102. H10 (px) 0.0000 -0.0006 0.0007 0.0000 -0.0000 -0.0001 -0.0001 0.0007 103. H10 (py) 0.0000 -0.0006 -0.0005 -0.0000 -0.0002 0.0001 0.0005 -0.0008 104. H10 (pz) -0.0001 0.0014 -0.0001 -0.0001 0.0001 0.0000 0.0001 -0.0004 105. H11 (S) 0.0005 0.0033 0.0035 0.0001 -0.0006 0.0015 0.0017 0.0011 106. H11 (S) 0.0003 -0.0034 -0.0019 0.0002 -0.0002 0.0008 -0.0008 0.0040 107. H11 (px) 0.0000 -0.0000 0.0004 0.0001 0.0000 0.0000 -0.0001 -0.0004 108. H11 (py) 0.0000 0.0003 0.0001 -0.0000 -0.0000 0.0000 -0.0006 0.0015 109. H11 (pz) -0.0000 -0.0005 -0.0004 0.0000 0.0000 -0.0000 -0.0002 0.0006 110. H12 (S) 0.0003 0.0015 0.0012 0.0004 -0.0014 0.0007 0.0149 -0.0396 111. H12 (S) 0.0002 -0.0020 -0.0006 0.0002 -0.0011 0.0004 0.0065 -0.0143 112. H12 (px) -0.0000 0.0004 0.0004 0.0000 -0.0001 0.0000 -0.0009 0.0012 113. H12 (py) 0.0000 0.0006 0.0002 0.0000 0.0000 0.0000 -0.0004 0.0000 114. H12 (pz) 0.0000 -0.0003 0.0000 0.0000 -0.0000 0.0000 0.0006 -0.0008 115. H13 (S) -0.0002 -0.0294 -0.0138 -0.0005 -0.0024 -0.0006 0.0013 -0.0027 116. H13 (S) -0.0001 -0.0168 -0.0074 -0.0002 -0.0017 -0.0004 0.0025 -0.0037 117. H13 (px) -0.0000 -0.0007 -0.0009 -0.0001 -0.0000 -0.0001 -0.0000 0.0001 118. H13 (py) -0.0001 0.0019 0.0015 0.0000 -0.0000 -0.0001 0.0000 -0.0001 119. H13 (pz) -0.0001 0.0020 0.0016 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 120. H14 (S) 0.0007 -0.0371 -0.0230 0.0014 0.0015 -0.0003 0.0011 -0.0006 121. H14 (S) 0.0006 -0.0240 -0.0124 0.0012 0.0010 -0.0004 -0.0036 0.0066 122. H14 (px) 0.0001 -0.0021 -0.0019 -0.0001 -0.0000 0.0000 0.0004 -0.0011 123. H14 (py) 0.0000 -0.0008 -0.0006 -0.0000 -0.0002 0.0001 0.0000 0.0001 124. H14 (pz) -0.0000 0.0008 0.0006 -0.0000 0.0001 -0.0000 0.0000 -0.0001 125. H15 (S) 0.0083 -0.0353 -0.0387 -0.0106 0.0063 -0.0027 -0.0015 0.0023 126. H15 (S) 0.0031 -0.0413 -0.0243 -0.0030 0.0021 -0.0031 -0.0013 0.0007 127. H15 (px) 0.0003 0.0083 0.0015 -0.0008 0.0005 0.0005 -0.0000 0.0003 128. H15 (py) -0.0002 -0.0029 -0.0001 0.0006 -0.0000 -0.0002 0.0000 0.0001 129. H15 (pz) 0.0005 -0.0091 -0.0045 -0.0000 0.0001 -0.0002 0.0000 0.0002 130. H16 (S) -0.0091 0.3828 0.1402 -0.0112 0.0036 0.0172 0.0008 -0.0026 131. H16 (S) -0.0045 0.1402 0.0633 -0.0027 0.0007 0.0051 -0.0034 0.0054 132. H16 (px) -0.0000 -0.0112 -0.0027 0.0008 -0.0002 -0.0006 -0.0001 0.0002 133. H16 (py) 0.0001 0.0036 0.0007 -0.0002 0.0004 0.0002 0.0001 0.0000 134. H16 (pz) -0.0002 0.0172 0.0051 -0.0006 0.0002 0.0011 -0.0003 0.0001 135. O17 (S) 0.0000 0.0008 -0.0034 -0.0001 0.0001 -0.0003 2.0862 -0.1643 136. O17 (S) 0.0002 -0.0026 0.0054 0.0002 0.0000 0.0001 -0.1643 0.4499 137. O17 (S) 0.0006 -0.0067 0.0062 0.0002 0.0002 -0.0001 -0.2697 0.5035 138. O17 (px) 0.0007 0.0017 -0.0073 -0.0012 0.0012 0.0008 -0.0140 0.0327 139. O17 (py) -0.0003 -0.0118 -0.0099 0.0009 -0.0009 -0.0006 0.0297 -0.0706 140. O17 (pz) -0.0008 0.0210 -0.0066 -0.0017 0.0034 0.0000 0.0193 -0.0394 141. O17 (px) 0.0007 -0.0069 -0.0092 -0.0007 0.0010 0.0002 -0.0060 0.0205 142. O17 (py) 0.0001 -0.0151 -0.0102 0.0007 -0.0006 -0.0007 0.0199 -0.0640 143. O17 (pz) -0.0006 0.0165 -0.0036 -0.0013 0.0024 0.0002 0.0121 -0.0326 144. O17 (d5) -0.0000 0.0009 0.0003 -0.0000 0.0001 0.0001 0.0016 -0.0027 145. O17 (d2) -0.0000 0.0004 0.0001 -0.0000 0.0000 0.0000 0.0012 -0.0018 146. O17 (d3) -0.0000 -0.0000 -0.0006 -0.0000 0.0001 -0.0001 0.0008 -0.0022 147. O17 (d4) 0.0000 0.0002 -0.0001 -0.0000 0.0000 0.0000 -0.0014 0.0031 148. O17 (d1) 0.0000 -0.0003 -0.0002 -0.0000 0.0000 0.0000 -0.0027 0.0056 149. O18 (S) -0.0000 0.0010 -0.0019 0.0002 -0.0001 -0.0001 -0.0025 0.0056 150. O18 (S) -0.0002 -0.0018 0.0011 -0.0004 0.0002 -0.0001 0.0033 -0.0095 151. O18 (S) -0.0002 -0.0072 -0.0022 -0.0003 0.0003 -0.0004 0.0073 -0.0158 152. O18 (px) -0.0007 0.0019 -0.0024 -0.0005 -0.0002 -0.0008 -0.0157 0.0325 153. O18 (py) 0.0006 -0.0070 -0.0037 -0.0001 0.0004 0.0004 -0.0305 0.0615 154. O18 (pz) 0.0002 0.0042 -0.0140 -0.0003 -0.0008 0.0002 -0.0033 0.0025 155. O18 (px) -0.0006 0.0064 0.0012 -0.0004 -0.0002 -0.0002 -0.0084 0.0192 156. O18 (py) 0.0005 -0.0053 -0.0036 -0.0001 0.0003 0.0003 -0.0213 0.0471 157. O18 (pz) 0.0001 0.0033 -0.0085 -0.0001 -0.0007 0.0002 -0.0032 0.0047 158. O18 (d5) -0.0000 0.0004 -0.0004 -0.0000 -0.0000 -0.0000 0.0001 -0.0001 159. O18 (d2) -0.0000 -0.0001 0.0005 0.0000 0.0000 -0.0000 -0.0002 0.0007 160. O18 (d3) 0.0000 -0.0001 0.0001 0.0000 -0.0000 -0.0000 0.0001 0.0001 161. O18 (d4) 0.0000 -0.0002 0.0001 0.0000 -0.0000 0.0000 0.0001 -0.0008 162. O18 (d1) -0.0000 0.0001 -0.0001 -0.0000 -0.0000 0.0000 -0.0003 0.0001 AO 137 138 139 140 141 142 143 144 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0016 -0.0339 -0.0622 -0.0057 -0.0173 -0.0321 -0.0033 0.0032 2. C 1 (S) -0.0278 0.0731 0.1393 0.0102 0.0277 0.0638 0.0072 -0.0048 3. C 1 (S) -0.0558 0.0785 0.0820 -0.0001 0.0307 0.0304 0.0036 -0.0029 4. C 1 (px) -0.0176 -0.0462 -0.1917 0.0357 -0.0028 -0.0986 0.0126 0.0038 5. C 1 (py) -0.0591 -0.1599 -0.2430 -0.0624 -0.0663 -0.1463 -0.0514 0.0038 6. C 1 (pz) -0.0137 0.0461 -0.0467 0.1033 0.0254 -0.0347 0.0566 0.0023 7. C 1 (px) 0.0443 -0.0022 -0.0538 0.0143 0.0050 -0.0252 0.0057 0.0015 8. C 1 (py) -0.0029 -0.0436 0.0558 0.0226 -0.0164 0.0441 0.0140 -0.0005 9. C 1 (pz) -0.0238 0.0267 0.0217 0.0795 0.0178 0.0155 0.0473 0.0003 10. C 1 (d5) -0.0172 -0.0064 -0.0201 0.0078 -0.0014 -0.0132 0.0062 0.0005 11. C 1 (d2) 0.0143 0.0009 0.0094 -0.0323 -0.0028 0.0060 -0.0226 -0.0005 12. C 1 (d3) -0.0057 -0.0086 -0.0058 -0.0399 -0.0095 -0.0059 -0.0274 -0.0006 13. C 1 (d4) -0.0154 -0.0425 0.0183 -0.0072 -0.0246 0.0171 -0.0075 -0.0006 14. C 1 (d1) 0.0343 0.0137 0.0423 0.0029 0.0082 0.0281 0.0026 -0.0005 15. C 2 (S) 0.0079 0.0024 0.0218 0.0074 0.0056 0.0174 0.0046 -0.0000 16. C 2 (S) -0.0237 -0.0039 -0.0437 -0.0134 -0.0031 -0.0364 -0.0113 -0.0001 17. C 2 (S) -0.0166 -0.0307 -0.1519 -0.0672 -0.0207 -0.1093 -0.0480 0.0010 18. C 2 (px) -0.0083 -0.0104 -0.0155 -0.0111 -0.0138 -0.0157 -0.0081 0.0007 19. C 2 (py) 0.0657 0.0166 0.0914 0.0393 0.0087 0.0784 0.0341 0.0003 20. C 2 (pz) 0.0177 -0.0004 0.0607 0.0013 0.0034 0.0492 -0.0005 -0.0005 21. C 2 (px) -0.0058 -0.0088 -0.0516 -0.0294 -0.0095 -0.0376 -0.0204 0.0006 22. C 2 (py) 0.0106 0.0132 0.0679 0.0432 0.0093 0.0527 0.0334 -0.0004 23. C 2 (pz) 0.0006 -0.0103 0.0771 0.0030 -0.0073 0.0559 0.0016 -0.0012 24. C 2 (d5) -0.0005 -0.0027 -0.0018 -0.0054 -0.0012 -0.0013 -0.0035 -0.0001 25. C 2 (d2) 0.0011 0.0026 0.0035 -0.0002 0.0009 0.0022 0.0002 -0.0001 26. C 2 (d3) 0.0004 -0.0008 0.0027 -0.0009 -0.0007 0.0009 -0.0005 -0.0001 27. C 2 (d4) -0.0007 -0.0036 -0.0059 -0.0006 -0.0012 -0.0026 -0.0004 0.0001 28. C 2 (d1) 0.0009 -0.0010 0.0061 -0.0025 -0.0010 0.0044 -0.0011 -0.0000 29. C 3 (S) 0.0015 0.0522 -0.0046 -0.0285 0.0268 -0.0092 -0.0199 0.0009 30. C 3 (S) -0.0159 -0.1121 0.0128 0.0678 -0.0573 0.0193 0.0437 -0.0011 31. C 3 (S) -0.0676 -0.0918 0.0345 0.0346 -0.0461 0.0335 0.0222 -0.0013 32. C 3 (px) 0.0582 -0.2714 0.0140 0.1550 -0.1471 0.0369 0.0829 0.0027 33. C 3 (py) 0.0172 -0.0217 0.0012 0.0111 0.0088 -0.0055 0.0024 0.0017 34. C 3 (pz) -0.0191 0.1480 -0.0064 -0.0793 0.0644 -0.0156 -0.0577 0.0061 35. C 3 (px) 0.0183 -0.0563 -0.0441 0.0939 -0.0221 -0.0203 0.0576 0.0029 36. C 3 (py) -0.0100 -0.0400 0.0140 0.0131 -0.0138 0.0102 0.0059 0.0003 37. C 3 (pz) -0.0030 0.0581 0.0092 0.0079 0.0255 0.0018 0.0051 0.0025 38. C 3 (d5) -0.0010 -0.0027 -0.0017 -0.0310 -0.0030 -0.0013 -0.0214 -0.0002 39. C 3 (d2) -0.0182 0.0355 0.0009 0.0078 0.0206 -0.0019 0.0073 0.0004 40. C 3 (d3) 0.0031 0.0051 -0.0148 -0.0016 0.0031 -0.0100 -0.0014 0.0005 41. C 3 (d4) 0.0160 -0.0164 -0.0098 0.0287 -0.0056 -0.0048 0.0181 0.0004 42. C 3 (d1) -0.0046 -0.0098 0.0299 0.0029 -0.0075 0.0206 0.0015 -0.0004 43. C 4 (S) -0.0044 -0.0027 0.0023 -0.0028 -0.0005 -0.0007 -0.0016 -0.0001 44. C 4 (S) 0.0097 0.0040 -0.0024 0.0063 0.0025 0.0024 0.0035 0.0001 45. C 4 (S) 0.0151 0.0281 -0.0220 0.0073 0.0182 -0.0111 0.0039 0.0008 46. C 4 (px) 0.0042 0.0128 -0.0048 0.0120 0.0089 -0.0018 0.0090 -0.0001 47. C 4 (py) -0.0104 -0.0090 0.0071 -0.0105 -0.0117 0.0018 -0.0077 -0.0003 48. C 4 (pz) 0.0093 0.0048 -0.0006 0.0097 0.0039 0.0010 0.0082 -0.0002 49. C 4 (px) 0.0060 0.0044 0.0037 0.0121 0.0016 0.0034 0.0087 -0.0001 50. C 4 (py) -0.0066 -0.0149 0.0132 -0.0153 -0.0131 0.0071 -0.0108 -0.0005 51. C 4 (pz) 0.0051 -0.0043 -0.0055 -0.0078 -0.0025 -0.0027 -0.0054 -0.0002 52. C 4 (d5) 0.0015 0.0005 0.0004 0.0004 0.0003 0.0003 0.0004 0.0000 53. C 4 (d2) 0.0025 0.0010 0.0035 0.0001 0.0011 0.0029 0.0002 -0.0001 54. C 4 (d3) 0.0001 -0.0000 0.0003 0.0016 -0.0003 0.0001 0.0013 0.0001 55. C 4 (d4) 0.0027 -0.0002 0.0015 -0.0006 -0.0002 0.0014 -0.0002 -0.0000 56. C 4 (d1) 0.0017 0.0020 0.0036 0.0020 0.0013 0.0029 0.0015 0.0000 57. C 5 (S) 0.0021 -0.0161 0.0092 -0.0091 -0.0142 0.0084 -0.0094 0.0002 58. C 5 (S) -0.0133 0.0325 -0.0160 0.0257 0.0303 -0.0141 0.0226 -0.0004 59. C 5 (S) 0.0152 0.1035 -0.0857 0.0817 0.0760 -0.0651 0.0627 0.0021 60. C 5 (px) -0.0362 0.0731 -0.0328 0.0180 0.0599 -0.0282 0.0223 -0.0018 61. C 5 (py) 0.0040 -0.0254 0.0054 -0.0180 -0.0272 0.0046 -0.0170 0.0008 62. C 5 (pz) 0.0134 0.0128 -0.0139 0.0152 0.0059 -0.0200 0.0159 -0.0014 63. C 5 (px) 0.0051 0.0598 -0.0439 -0.0009 0.0415 -0.0349 0.0047 -0.0002 64. C 5 (py) 0.0012 -0.0212 0.0003 -0.0461 -0.0197 -0.0001 -0.0348 -0.0001 65. C 5 (pz) 0.0146 0.0409 -0.0358 0.0408 0.0282 -0.0300 0.0318 0.0006 66. C 5 (d5) 0.0004 0.0055 -0.0013 -0.0051 0.0026 -0.0016 -0.0035 0.0002 67. C 5 (d2) 0.0003 0.0033 -0.0011 0.0009 0.0033 -0.0007 0.0007 0.0000 68. C 5 (d3) 0.0015 -0.0047 0.0005 0.0031 -0.0022 0.0010 0.0014 0.0002 69. C 5 (d4) 0.0015 -0.0075 0.0006 0.0030 -0.0040 0.0004 0.0016 0.0000 70. C 5 (d1) -0.0007 0.0041 -0.0009 -0.0000 0.0022 -0.0009 -0.0003 0.0003 71. C 6 (S) -0.0026 -0.0062 -0.0002 -0.0034 -0.0037 -0.0014 -0.0032 -0.0002 72. C 6 (S) -0.0019 0.0226 -0.0090 0.0122 0.0125 -0.0066 0.0099 0.0006 73. C 6 (S) -0.0107 -0.0064 0.0447 0.0273 -0.0072 0.0338 0.0196 -0.0004 74. C 6 (px) -0.0079 0.0031 -0.0051 0.0204 -0.0017 -0.0085 0.0149 0.0009 75. C 6 (py) 0.0225 -0.0229 0.0137 -0.0010 -0.0097 0.0128 -0.0020 -0.0006 76. C 6 (pz) 0.0005 0.0082 0.0097 -0.0122 0.0093 0.0112 -0.0094 -0.0003 77. C 6 (px) -0.0016 -0.0239 0.0190 -0.0216 -0.0182 0.0125 -0.0158 -0.0005 78. C 6 (py) 0.0095 -0.0075 -0.0094 0.0075 -0.0012 -0.0059 0.0046 0.0000 79. C 6 (pz) -0.0008 -0.0190 0.0316 -0.0183 -0.0131 0.0245 -0.0129 -0.0009 80. C 6 (d5) 0.0005 0.0014 -0.0015 0.0017 0.0006 -0.0013 0.0014 0.0000 81. C 6 (d2) -0.0002 0.0008 0.0010 0.0003 0.0013 0.0011 0.0002 -0.0001 82. C 6 (d3) 0.0006 -0.0010 -0.0013 -0.0010 -0.0008 -0.0006 -0.0010 0.0001 83. C 6 (d4) 0.0017 -0.0029 0.0017 -0.0015 -0.0024 0.0012 -0.0012 -0.0000 84. C 6 (d1) 0.0005 0.0006 -0.0028 0.0017 0.0002 -0.0016 0.0008 0.0002 85. H 7 (S) 0.0230 0.0023 0.0466 0.0163 -0.0056 0.0344 0.0145 0.0004 86. H 7 (S) 0.0287 0.0115 0.0607 0.0083 0.0039 0.0439 0.0072 -0.0000 87. H 7 (px) -0.0000 0.0004 -0.0012 -0.0017 0.0004 -0.0010 -0.0013 -0.0000 88. H 7 (py) -0.0015 -0.0011 0.0020 0.0022 -0.0005 0.0016 0.0016 -0.0000 89. H 7 (pz) -0.0014 -0.0014 0.0015 0.0008 -0.0008 0.0012 0.0005 -0.0000 90. H 8 (S) 0.0036 -0.0053 -0.0036 0.0023 -0.0059 -0.0026 0.0020 0.0001 91. H 8 (S) -0.0019 -0.0038 -0.0107 0.0039 -0.0049 -0.0095 0.0033 0.0002 92. H 8 (px) 0.0006 0.0003 -0.0000 0.0004 0.0003 0.0002 0.0003 -0.0000 93. H 8 (py) -0.0008 0.0002 0.0000 0.0001 -0.0000 -0.0002 0.0001 -0.0000 94. H 8 (pz) -0.0003 0.0001 -0.0004 -0.0001 0.0002 -0.0004 -0.0000 0.0000 95. H 9 (S) 0.0032 0.0190 -0.0188 -0.0906 0.0027 -0.0157 -0.0705 0.0044 96. H 9 (S) 0.0283 0.0113 -0.0402 -0.1092 0.0013 -0.0288 -0.0794 0.0016 97. H 9 (px) -0.0002 -0.0078 0.0012 0.0029 -0.0043 0.0016 0.0015 -0.0000 98. H 9 (py) 0.0007 0.0003 -0.0018 -0.0005 0.0011 -0.0015 -0.0003 -0.0000 99. H 9 (pz) -0.0014 0.0031 0.0003 -0.0015 0.0016 0.0000 -0.0006 -0.0002 100. H10 (S) 0.0268 -0.0551 0.0131 0.0048 -0.0420 0.0066 0.0006 -0.0000 101. H10 (S) 0.0158 -0.0531 0.0142 -0.0181 -0.0393 0.0101 -0.0152 -0.0005 102. H10 (px) 0.0012 0.0009 -0.0019 0.0009 0.0007 -0.0016 0.0008 -0.0000 103. H10 (py) -0.0011 -0.0005 0.0008 -0.0001 -0.0007 0.0006 -0.0001 -0.0000 104. H10 (pz) -0.0008 0.0014 -0.0012 0.0011 0.0011 -0.0009 0.0009 -0.0000 105. H11 (S) -0.0083 -0.0055 -0.0037 -0.0261 0.0019 -0.0025 -0.0216 -0.0003 106. H11 (S) 0.0035 0.0076 -0.0067 0.0036 0.0099 -0.0034 0.0024 0.0004 107. H11 (px) -0.0010 -0.0005 0.0005 0.0018 -0.0005 0.0002 0.0013 0.0000 108. H11 (py) 0.0030 0.0009 0.0031 -0.0007 0.0005 0.0025 -0.0003 -0.0001 109. H11 (pz) 0.0020 -0.0004 0.0024 -0.0010 -0.0006 0.0020 -0.0004 -0.0000 110. H12 (S) -0.0506 0.0145 0.0571 -0.0072 -0.0121 0.0424 0.0023 -0.0030 111. H12 (S) -0.0175 0.0084 0.0394 -0.0068 -0.0041 0.0270 -0.0019 -0.0015 112. H12 (px) 0.0006 -0.0062 0.0019 0.0019 -0.0039 0.0017 0.0009 -0.0000 113. H12 (py) -0.0005 -0.0006 -0.0014 0.0007 -0.0008 -0.0006 0.0008 -0.0001 114. H12 (pz) -0.0001 0.0027 -0.0006 -0.0029 0.0011 -0.0006 -0.0023 0.0002 115. H13 (S) -0.0092 -0.0038 -0.0009 -0.0129 -0.0068 -0.0017 -0.0106 -0.0002 116. H13 (S) -0.0101 0.0016 -0.0087 -0.0041 0.0004 -0.0073 -0.0035 0.0000 117. H13 (px) 0.0003 0.0004 0.0005 0.0000 0.0003 0.0004 0.0000 -0.0000 118. H13 (py) -0.0002 0.0004 -0.0003 0.0004 0.0004 -0.0003 0.0004 0.0000 119. H13 (pz) 0.0002 0.0003 0.0002 0.0004 -0.0000 0.0001 0.0003 -0.0000 120. H14 (S) -0.0032 0.0055 0.0021 0.0017 0.0120 0.0078 -0.0012 0.0014 121. H14 (S) 0.0095 0.0017 -0.0088 -0.0230 0.0031 -0.0036 -0.0183 0.0010 122. H14 (px) -0.0018 0.0023 -0.0010 0.0006 0.0021 -0.0007 0.0007 -0.0000 123. H14 (py) -0.0000 -0.0004 -0.0005 0.0001 -0.0001 -0.0001 -0.0000 0.0001 124. H14 (pz) -0.0000 0.0001 0.0004 -0.0006 0.0003 0.0003 -0.0003 -0.0000 125. H15 (S) 0.0127 -0.0030 0.0034 -0.0091 0.0021 0.0055 -0.0057 -0.0008 126. H15 (S) 0.0057 -0.0093 0.0115 -0.0175 -0.0036 0.0095 -0.0116 -0.0010 127. H15 (px) 0.0009 0.0004 -0.0008 0.0005 0.0003 -0.0005 0.0004 0.0000 128. H15 (py) -0.0001 -0.0004 0.0008 0.0003 -0.0001 0.0005 0.0002 -0.0000 129. H15 (pz) 0.0006 0.0007 -0.0003 -0.0008 0.0007 0.0001 -0.0006 -0.0000 130. H16 (S) -0.0067 0.0017 -0.0118 0.0210 -0.0069 -0.0151 0.0165 0.0009 131. H16 (S) 0.0062 -0.0073 -0.0099 -0.0066 -0.0092 -0.0102 -0.0036 0.0003 132. H16 (px) 0.0002 -0.0012 0.0009 -0.0017 -0.0007 0.0007 -0.0013 -0.0000 133. H16 (py) 0.0002 0.0012 -0.0009 0.0034 0.0010 -0.0006 0.0024 0.0001 134. H16 (pz) -0.0001 0.0008 -0.0006 0.0000 0.0002 -0.0007 0.0002 0.0001 135. O17 (S) -0.2697 -0.0140 0.0297 0.0193 -0.0060 0.0199 0.0121 0.0016 136. O17 (S) 0.5035 0.0327 -0.0706 -0.0394 0.0205 -0.0640 -0.0326 -0.0027 137. O17 (S) 0.5993 0.0504 -0.1043 -0.0933 0.0341 -0.0810 -0.0702 -0.0022 138. O17 (px) 0.0504 0.5851 -0.0816 0.0637 0.3314 -0.1047 0.0699 0.0056 139. O17 (py) -0.1043 -0.0816 0.6571 0.0058 -0.0891 0.4285 0.0073 -0.0123 140. O17 (pz) -0.0933 0.0637 0.0058 0.7308 0.0877 0.0173 0.4953 0.0103 141. O17 (px) 0.0341 0.3314 -0.0891 0.0877 0.1992 -0.0836 0.0741 0.0047 142. O17 (py) -0.0810 -0.1047 0.4285 0.0173 -0.0836 0.2894 0.0112 -0.0077 143. O17 (pz) -0.0702 0.0699 0.0073 0.4953 0.0741 0.0112 0.3390 0.0069 144. O17 (d5) -0.0022 0.0056 -0.0123 0.0103 0.0047 -0.0077 0.0069 0.0006 145. O17 (d2) -0.0009 0.0120 -0.0020 -0.0064 0.0064 -0.0024 -0.0038 -0.0000 146. O17 (d3) -0.0042 0.0015 0.0074 0.0185 0.0016 0.0049 0.0123 0.0001 147. O17 (d4) 0.0040 -0.0069 -0.0163 0.0026 -0.0023 -0.0094 0.0012 0.0002 148. O17 (d1) 0.0056 0.0157 -0.0031 0.0033 0.0085 -0.0035 0.0029 0.0001 149. O18 (S) 0.0014 0.0105 0.0001 -0.0062 0.0043 -0.0037 -0.0041 0.0003 150. O18 (S) 0.0031 -0.0209 -0.0043 0.0099 -0.0109 0.0080 0.0091 -0.0004 151. O18 (S) -0.0041 -0.0257 0.0298 0.0322 -0.0153 0.0312 0.0248 -0.0004 152. O18 (px) 0.0738 0.0136 0.0525 -0.0770 -0.0115 0.0394 -0.0589 -0.0005 153. O18 (py) 0.1783 0.0833 0.0546 0.0346 0.0867 0.0571 0.0257 0.0024 154. O18 (pz) 0.0446 -0.0627 0.0545 -0.0997 -0.0407 0.0583 -0.0925 -0.0028 155. O18 (px) 0.0468 0.0070 0.0314 -0.0690 -0.0093 0.0239 -0.0510 -0.0007 156. O18 (py) 0.1282 0.0773 0.0343 0.0207 0.0700 0.0359 0.0165 0.0018 157. O18 (pz) 0.0351 -0.0487 0.0496 -0.0881 -0.0337 0.0472 -0.0758 -0.0022 158. O18 (d5) 0.0013 -0.0003 -0.0005 -0.0007 -0.0004 0.0003 -0.0014 0.0000 159. O18 (d2) 0.0003 0.0009 0.0017 0.0001 0.0001 0.0005 0.0009 0.0000 160. O18 (d3) 0.0021 -0.0002 -0.0028 -0.0016 0.0007 -0.0014 -0.0011 0.0001 161. O18 (d4) -0.0021 -0.0011 0.0009 0.0008 -0.0002 0.0004 0.0009 -0.0001 162. O18 (d1) -0.0031 0.0001 0.0040 0.0011 -0.0014 0.0019 0.0007 -0.0001 AO 145 146 147 148 149 150 151 152 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0004 -0.0012 0.0035 -0.0041 0.0136 -0.0223 -0.0150 0.0879 2. C 1 (S) 0.0013 0.0021 -0.0064 0.0061 -0.0156 0.0260 -0.0233 -0.2042 3. C 1 (S) 0.0026 0.0013 -0.0058 0.0046 0.0119 -0.0091 -0.0312 -0.0813 4. C 1 (px) -0.0011 -0.0021 0.0116 0.0011 -0.0433 0.0871 0.0163 -0.2199 5. C 1 (py) -0.0015 -0.0041 0.0043 -0.0066 0.0019 -0.0066 -0.0189 -0.0297 6. C 1 (pz) 0.0041 0.0078 0.0003 0.0007 0.0256 -0.0524 -0.0168 0.3060 7. C 1 (px) 0.0004 0.0008 0.0031 -0.0006 -0.0133 0.0575 0.0673 0.1068 8. C 1 (py) -0.0008 0.0004 -0.0017 -0.0017 0.0046 -0.0087 -0.0131 -0.0396 9. C 1 (pz) 0.0017 0.0041 0.0004 0.0015 0.0083 -0.0339 -0.0398 0.0324 10. C 1 (d5) -0.0004 -0.0003 0.0004 -0.0002 0.0005 -0.0013 -0.0016 -0.0219 11. C 1 (d2) 0.0005 -0.0005 -0.0003 -0.0002 0.0114 -0.0213 -0.0199 0.0268 12. C 1 (d3) 0.0002 -0.0009 0.0000 -0.0001 0.0023 -0.0037 -0.0049 0.0042 13. C 1 (d4) -0.0007 0.0000 0.0004 -0.0011 -0.0129 0.0235 0.0224 -0.0014 14. C 1 (d1) 0.0001 0.0003 -0.0012 0.0002 0.0005 -0.0007 0.0015 0.0074 15. C 2 (S) -0.0004 -0.0002 0.0003 0.0002 -0.0022 0.0052 0.0016 -0.0075 16. C 2 (S) 0.0008 0.0000 -0.0004 0.0001 0.0055 -0.0134 -0.0106 0.0146 17. C 2 (S) -0.0001 -0.0015 0.0023 -0.0013 -0.0036 0.0176 0.0310 0.0774 18. C 2 (px) 0.0003 0.0005 -0.0001 -0.0011 0.0088 -0.0201 -0.0316 0.0124 19. C 2 (py) -0.0019 -0.0006 0.0018 -0.0007 -0.0037 0.0114 0.0046 -0.0269 20. C 2 (pz) -0.0001 -0.0004 0.0013 0.0008 -0.0071 0.0168 0.0224 -0.0421 21. C 2 (px) 0.0002 -0.0011 0.0013 -0.0001 0.0048 -0.0201 -0.0311 -0.0201 22. C 2 (py) -0.0007 0.0002 0.0003 0.0005 0.0075 -0.0207 -0.0339 -0.0721 23. C 2 (pz) -0.0001 0.0001 -0.0005 0.0004 0.0017 -0.0013 -0.0023 -0.0325 24. C 2 (d5) -0.0001 -0.0003 -0.0000 -0.0000 -0.0009 0.0009 0.0009 -0.0086 25. C 2 (d2) 0.0000 0.0000 -0.0001 0.0001 0.0011 -0.0009 0.0009 0.0059 26. C 2 (d3) 0.0000 0.0000 -0.0003 -0.0000 -0.0003 0.0003 -0.0003 -0.0000 27. C 2 (d4) -0.0001 -0.0002 0.0004 -0.0001 -0.0010 0.0010 -0.0006 -0.0062 28. C 2 (d1) -0.0001 -0.0001 -0.0001 -0.0002 0.0018 -0.0018 -0.0005 0.0012 29. C 3 (S) 0.0044 -0.0007 -0.0032 0.0006 0.0009 -0.0029 0.0019 0.0064 30. C 3 (S) -0.0070 0.0014 0.0052 -0.0017 -0.0028 0.0036 -0.0022 -0.0273 31. C 3 (S) -0.0040 0.0016 0.0030 -0.0030 -0.0019 0.0077 0.0099 -0.0038 32. C 3 (px) -0.0097 0.0031 0.0029 -0.0055 -0.0062 0.0110 0.0164 -0.0418 33. C 3 (py) -0.0004 0.0046 0.0017 -0.0094 -0.0015 0.0022 0.0042 -0.0104 34. C 3 (pz) -0.0009 -0.0018 -0.0051 0.0021 0.0032 -0.0065 -0.0072 0.0249 35. C 3 (px) -0.0030 0.0016 0.0017 -0.0014 -0.0020 0.0076 0.0107 -0.0182 36. C 3 (py) -0.0007 0.0023 0.0010 -0.0047 -0.0012 0.0061 0.0139 0.0168 37. C 3 (pz) -0.0009 -0.0001 -0.0021 0.0013 0.0008 -0.0024 -0.0013 0.0028 38. C 3 (d5) 0.0002 -0.0007 -0.0000 -0.0004 0.0002 -0.0006 -0.0019 0.0019 39. C 3 (d2) 0.0008 0.0003 -0.0005 0.0007 0.0003 -0.0008 -0.0006 -0.0004 40. C 3 (d3) -0.0000 -0.0002 0.0002 0.0002 0.0001 -0.0001 -0.0010 -0.0016 41. C 3 (d4) -0.0007 0.0007 0.0008 -0.0004 -0.0003 0.0006 0.0008 -0.0052 42. C 3 (d1) -0.0003 0.0004 -0.0007 -0.0003 -0.0002 0.0006 0.0032 0.0066 43. C 4 (S) 0.0000 0.0001 -0.0000 -0.0000 0.0005 -0.0006 -0.0024 -0.0020 44. C 4 (S) -0.0000 -0.0001 0.0001 0.0003 -0.0011 0.0037 0.0048 0.0061 45. C 4 (S) 0.0004 -0.0004 0.0009 0.0013 0.0016 -0.0100 -0.0175 -0.0191 46. C 4 (px) -0.0001 -0.0002 0.0005 0.0004 -0.0028 0.0060 0.0152 0.0081 47. C 4 (py) 0.0002 0.0004 -0.0002 -0.0003 0.0016 -0.0043 -0.0058 -0.0042 48. C 4 (pz) 0.0001 0.0001 -0.0001 0.0002 0.0002 0.0013 -0.0113 0.0045 49. C 4 (px) -0.0001 -0.0000 0.0003 0.0004 -0.0022 0.0036 0.0079 0.0096 50. C 4 (py) 0.0000 0.0003 -0.0006 -0.0007 -0.0013 0.0070 0.0120 0.0266 51. C 4 (pz) 0.0001 -0.0003 0.0002 -0.0000 -0.0010 0.0004 -0.0053 0.0015 52. C 4 (d5) 0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0001 -0.0003 -0.0018 53. C 4 (d2) -0.0000 -0.0000 0.0000 0.0000 -0.0003 0.0007 0.0014 -0.0014 54. C 4 (d3) -0.0000 0.0000 -0.0000 -0.0000 0.0004 -0.0004 -0.0010 0.0010 55. C 4 (d4) -0.0000 -0.0000 0.0000 -0.0001 0.0003 -0.0003 -0.0007 0.0010 56. C 4 (d1) -0.0000 0.0000 0.0000 0.0000 -0.0002 0.0005 0.0004 -0.0017 57. C 5 (S) -0.0005 -0.0006 -0.0007 -0.0000 -0.0002 0.0002 0.0018 0.0030 58. C 5 (S) 0.0014 0.0011 0.0011 -0.0002 0.0003 -0.0003 -0.0008 -0.0055 59. C 5 (S) 0.0017 0.0013 0.0022 0.0022 0.0009 -0.0066 -0.0151 -0.0503 60. C 5 (px) 0.0021 0.0014 0.0035 -0.0006 0.0010 -0.0020 -0.0055 -0.0089 61. C 5 (py) -0.0014 -0.0015 -0.0016 0.0005 -0.0002 -0.0003 0.0029 0.0026 62. C 5 (pz) 0.0014 0.0010 0.0014 -0.0009 0.0001 -0.0001 -0.0003 -0.0030 63. C 5 (px) 0.0015 -0.0001 0.0018 0.0006 0.0019 -0.0046 -0.0114 -0.0111 64. C 5 (py) -0.0005 -0.0013 -0.0005 -0.0004 0.0006 -0.0042 -0.0074 -0.0085 65. C 5 (pz) 0.0010 0.0010 0.0010 0.0004 0.0005 0.0006 -0.0009 -0.0072 66. C 5 (d5) 0.0001 -0.0001 -0.0002 -0.0000 0.0001 -0.0002 -0.0003 0.0018 67. C 5 (d2) -0.0001 0.0002 0.0002 -0.0001 -0.0000 0.0001 0.0000 0.0000 68. C 5 (d3) -0.0001 0.0001 -0.0000 -0.0002 -0.0002 0.0001 0.0004 -0.0016 69. C 5 (d4) -0.0002 0.0002 0.0001 -0.0004 -0.0002 0.0004 0.0002 -0.0015 70. C 5 (d1) 0.0001 -0.0000 -0.0002 -0.0000 0.0001 -0.0003 -0.0004 -0.0008 71. C 6 (S) -0.0001 0.0001 0.0001 -0.0002 -0.0000 -0.0006 0.0011 -0.0023 72. C 6 (S) 0.0002 -0.0003 0.0002 0.0007 0.0002 -0.0017 -0.0034 -0.0073 73. C 6 (S) -0.0001 0.0006 -0.0009 0.0003 -0.0015 0.0132 0.0250 0.0509 74. C 6 (px) 0.0004 -0.0000 0.0004 -0.0005 0.0003 -0.0003 -0.0001 0.0009 75. C 6 (py) -0.0003 0.0009 0.0005 -0.0010 -0.0008 0.0018 0.0037 -0.0053 76. C 6 (pz) -0.0003 -0.0006 -0.0004 0.0007 -0.0003 0.0000 0.0048 -0.0068 77. C 6 (px) 0.0002 -0.0003 -0.0001 -0.0011 -0.0019 0.0049 0.0081 0.0218 78. C 6 (py) -0.0002 0.0004 0.0008 -0.0004 -0.0003 -0.0023 -0.0043 -0.0229 79. C 6 (pz) -0.0004 -0.0006 -0.0009 -0.0000 -0.0030 0.0068 0.0136 0.0161 80. C 6 (d5) 0.0001 0.0000 0.0000 0.0000 0.0001 -0.0001 -0.0007 0.0004 81. C 6 (d2) -0.0000 0.0000 0.0000 -0.0000 -0.0002 0.0004 0.0009 0.0001 82. C 6 (d3) -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0001 -0.0005 0.0003 83. C 6 (d4) -0.0001 -0.0001 -0.0001 -0.0000 0.0001 0.0001 0.0003 0.0011 84. C 6 (d1) -0.0001 -0.0001 -0.0000 0.0001 -0.0003 0.0002 0.0006 -0.0006 85. H 7 (S) -0.0008 0.0005 0.0002 -0.0012 0.0036 -0.0069 -0.0130 0.0101 86. H 7 (S) -0.0002 0.0008 -0.0011 -0.0008 -0.0065 0.0170 0.0235 0.0493 87. H 7 (px) 0.0001 -0.0000 -0.0000 0.0000 0.0006 -0.0007 -0.0006 0.0011 88. H 7 (py) -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0007 0.0011 -0.0017 89. H 7 (pz) -0.0000 0.0000 0.0001 -0.0000 -0.0003 0.0007 0.0010 -0.0019 90. H 8 (S) 0.0002 0.0002 -0.0004 -0.0001 0.0020 -0.0029 -0.0167 0.0047 91. H 8 (S) 0.0001 0.0001 -0.0002 -0.0002 0.0015 -0.0031 -0.0098 0.0050 92. H 8 (px) 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0003 -0.0001 -0.0002 93. H 8 (py) 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0004 -0.0004 -0.0012 94. H 8 (pz) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0001 0.0004 0.0003 95. H 9 (S) -0.0045 -0.0011 -0.0003 -0.0030 0.0008 -0.0024 -0.0079 0.0069 96. H 9 (S) -0.0005 -0.0024 -0.0000 -0.0013 0.0014 -0.0027 -0.0089 0.0106 97. H 9 (px) -0.0002 0.0000 0.0001 -0.0001 -0.0002 0.0004 0.0004 -0.0024 98. H 9 (py) 0.0002 0.0001 0.0001 -0.0002 -0.0002 0.0000 -0.0002 -0.0025 99. H 9 (pz) 0.0005 -0.0001 -0.0002 0.0002 0.0001 -0.0002 0.0001 0.0010 100. H10 (S) -0.0005 -0.0001 -0.0010 -0.0006 -0.0007 0.0015 0.0036 0.0021 101. H10 (S) -0.0006 -0.0007 -0.0004 -0.0007 -0.0002 0.0006 0.0006 0.0065 102. H10 (px) 0.0001 0.0000 0.0001 -0.0000 0.0000 0.0001 0.0002 0.0004 103. H10 (py) -0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0003 104. H10 (pz) 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0001 -0.0005 105. H11 (S) 0.0005 -0.0010 0.0006 0.0008 -0.0035 0.0071 0.0152 -0.0410 106. H11 (S) -0.0000 -0.0006 0.0004 0.0005 -0.0024 0.0031 0.0054 -0.0411 107. H11 (px) 0.0000 0.0001 -0.0000 -0.0000 0.0004 -0.0001 0.0002 0.0015 108. H11 (py) 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0002 0.0002 0.0004 109. H11 (pz) -0.0001 -0.0000 0.0000 -0.0001 -0.0001 0.0001 -0.0006 0.0001 110. H12 (S) -0.0014 -0.0031 -0.0012 0.0077 0.0013 -0.0020 -0.0027 0.0146 111. H12 (S) 0.0001 -0.0010 -0.0014 0.0027 -0.0001 0.0020 0.0071 0.0229 112. H12 (px) -0.0003 0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0009 113. H12 (py) -0.0003 -0.0002 0.0002 0.0003 0.0001 -0.0002 -0.0008 -0.0007 114. H12 (pz) -0.0001 -0.0000 -0.0001 -0.0000 0.0001 -0.0001 -0.0001 0.0012 115. H13 (S) 0.0002 -0.0000 0.0000 0.0000 -0.0001 -0.0007 0.0066 -0.0016 116. H13 (S) 0.0001 -0.0002 0.0001 0.0003 0.0008 -0.0034 -0.0014 -0.0159 117. H13 (px) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0003 0.0005 0.0005 118. H13 (py) 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0002 -0.0007 -0.0007 119. H13 (pz) 0.0000 0.0000 -0.0000 0.0000 0.0002 -0.0003 -0.0006 -0.0000 120. H14 (S) -0.0003 0.0003 -0.0005 -0.0001 0.0000 0.0006 -0.0005 -0.0002 121. H14 (S) -0.0004 -0.0004 -0.0002 -0.0005 0.0006 -0.0007 -0.0031 0.0009 122. H14 (px) 0.0001 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0001 123. H14 (py) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 0.0002 0.0004 124. H14 (pz) 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0002 0.0002 125. H15 (S) -0.0001 0.0005 0.0003 -0.0002 -0.0009 0.0012 0.0003 -0.0012 126. H15 (S) 0.0001 0.0002 0.0002 -0.0006 -0.0016 0.0037 0.0054 0.0130 127. H15 (px) 0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0001 -0.0000 128. H15 (py) 0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0001 -0.0000 129. H15 (pz) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0002 -0.0002 -0.0007 130. H16 (S) 0.0004 -0.0000 0.0002 -0.0003 0.0010 -0.0018 -0.0072 0.0019 131. H16 (S) 0.0001 -0.0006 -0.0001 -0.0002 -0.0019 0.0011 -0.0022 -0.0024 132. H16 (px) -0.0000 -0.0000 -0.0000 -0.0000 0.0002 -0.0004 -0.0003 -0.0005 133. H16 (py) 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0002 0.0003 -0.0002 134. H16 (pz) 0.0000 -0.0001 0.0000 0.0000 -0.0001 -0.0001 -0.0004 -0.0008 135. O17 (S) 0.0012 0.0008 -0.0014 -0.0027 -0.0025 0.0033 0.0073 -0.0157 136. O17 (S) -0.0018 -0.0022 0.0031 0.0056 0.0056 -0.0095 -0.0158 0.0325 137. O17 (S) -0.0009 -0.0042 0.0040 0.0056 0.0014 0.0031 -0.0041 0.0738 138. O17 (px) 0.0120 0.0015 -0.0069 0.0157 0.0105 -0.0209 -0.0257 0.0136 139. O17 (py) -0.0020 0.0074 -0.0163 -0.0031 0.0001 -0.0043 0.0298 0.0525 140. O17 (pz) -0.0064 0.0185 0.0026 0.0033 -0.0062 0.0099 0.0322 -0.0770 141. O17 (px) 0.0064 0.0016 -0.0023 0.0085 0.0043 -0.0109 -0.0153 -0.0115 142. O17 (py) -0.0024 0.0049 -0.0094 -0.0035 -0.0037 0.0080 0.0312 0.0394 143. O17 (pz) -0.0038 0.0123 0.0012 0.0029 -0.0041 0.0091 0.0248 -0.0589 144. O17 (d5) -0.0000 0.0001 0.0002 0.0001 0.0003 -0.0004 -0.0004 -0.0005 145. O17 (d2) 0.0005 -0.0001 -0.0002 0.0003 0.0005 -0.0010 -0.0010 0.0045 146. O17 (d3) -0.0001 0.0007 -0.0001 -0.0000 0.0004 -0.0004 0.0011 0.0037 147. O17 (d4) -0.0002 -0.0001 0.0008 -0.0001 -0.0008 0.0012 -0.0003 -0.0030 148. O17 (d1) 0.0003 -0.0000 -0.0001 0.0008 -0.0006 0.0007 -0.0005 -0.0033 149. O18 (S) 0.0005 0.0004 -0.0008 -0.0006 2.0880 -0.1683 -0.2500 -0.0355 150. O18 (S) -0.0010 -0.0004 0.0012 0.0007 -0.1683 0.4563 0.4665 0.0781 151. O18 (S) -0.0010 0.0011 -0.0003 -0.0005 -0.2500 0.4665 0.5055 0.1741 152. O18 (px) 0.0045 0.0037 -0.0030 -0.0033 -0.0355 0.0781 0.1741 0.5828 153. O18 (py) 0.0021 -0.0010 -0.0037 -0.0011 -0.0017 0.0034 0.0097 0.0234 154. O18 (pz) 0.0026 0.0008 0.0045 0.0006 0.0197 -0.0430 -0.0987 -0.0003 155. O18 (px) 0.0028 0.0015 -0.0017 -0.0016 -0.0352 0.0934 0.1449 0.3386 156. O18 (py) 0.0018 -0.0008 -0.0024 -0.0002 -0.0031 0.0072 0.0124 0.0221 157. O18 (pz) 0.0017 0.0001 0.0023 -0.0003 0.0194 -0.0514 -0.0817 0.0233 158. O18 (d5) 0.0002 0.0002 0.0001 -0.0000 -0.0004 0.0009 0.0016 0.0135 159. O18 (d2) -0.0000 0.0000 -0.0003 -0.0002 0.0001 -0.0000 0.0045 0.0129 160. O18 (d3) 0.0000 -0.0001 -0.0000 -0.0001 0.0006 -0.0013 -0.0013 0.0000 161. O18 (d4) -0.0002 -0.0002 0.0000 0.0001 -0.0009 0.0017 -0.0020 -0.0228 162. O18 (d1) -0.0001 0.0001 0.0000 0.0001 0.0002 -0.0004 -0.0004 -0.0004 AO 153 154 155 156 157 158 159 160 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0086 -0.0463 0.0465 0.0130 -0.0227 0.0010 0.0056 0.0004 2. C 1 (S) -0.0303 0.1085 -0.1015 -0.0312 0.0498 -0.0017 -0.0105 -0.0008 3. C 1 (S) -0.0161 0.0231 -0.0397 -0.0196 0.0050 -0.0009 -0.0039 -0.0000 4. C 1 (px) -0.0255 0.3083 -0.1056 -0.0117 0.1735 0.0041 -0.0186 -0.0010 5. C 1 (py) 0.1520 -0.0560 -0.0164 0.0816 -0.0389 -0.0015 0.0008 0.0067 6. C 1 (pz) -0.0593 0.1383 0.1704 -0.0433 0.0900 0.0131 -0.0002 -0.0007 7. C 1 (px) 0.0095 0.0572 0.0667 0.0110 0.0361 0.0043 -0.0004 -0.0002 8. C 1 (py) 0.1693 0.0146 -0.0229 0.1075 0.0093 -0.0012 -0.0010 0.0031 9. C 1 (pz) -0.0073 0.1538 0.0186 -0.0055 0.0934 0.0057 -0.0059 -0.0007 10. C 1 (d5) -0.0083 -0.0345 -0.0144 -0.0062 -0.0230 -0.0012 0.0008 0.0001 11. C 1 (d2) 0.0063 0.0222 0.0146 0.0047 0.0176 0.0010 0.0000 0.0001 12. C 1 (d3) -0.0393 -0.0011 0.0032 -0.0268 0.0002 0.0001 0.0001 -0.0005 13. C 1 (d4) -0.0024 0.0310 0.0028 -0.0024 0.0190 0.0007 -0.0012 -0.0001 14. C 1 (d1) 0.0701 0.0078 0.0043 0.0479 0.0065 -0.0001 0.0002 0.0008 15. C 2 (S) 0.0229 0.0145 -0.0033 0.0165 0.0094 -0.0003 -0.0003 -0.0003 16. C 2 (S) -0.0440 -0.0272 0.0069 -0.0355 -0.0194 0.0002 0.0007 0.0004 17. C 2 (S) -0.2004 -0.1109 0.0428 -0.1391 -0.0706 -0.0001 0.0049 -0.0014 18. C 2 (px) -0.0494 -0.0449 0.0060 -0.0448 -0.0343 0.0000 0.0005 0.0004 19. C 2 (py) 0.0391 0.0450 -0.0154 0.0367 0.0355 -0.0014 -0.0010 -0.0011 20. C 2 (pz) 0.0644 0.0106 -0.0269 0.0550 0.0043 -0.0002 -0.0007 -0.0008 21. C 2 (px) -0.0619 -0.0184 -0.0122 -0.0460 -0.0147 -0.0003 -0.0004 -0.0003 22. C 2 (py) 0.0411 0.0490 -0.0430 0.0314 0.0319 -0.0013 -0.0028 -0.0003 23. C 2 (pz) 0.0485 0.0283 -0.0192 0.0367 0.0176 -0.0001 -0.0013 -0.0003 24. C 2 (d5) 0.0044 -0.0080 -0.0051 0.0031 -0.0051 -0.0004 0.0002 0.0001 25. C 2 (d2) -0.0037 -0.0006 0.0031 -0.0019 0.0003 0.0001 0.0002 -0.0001 26. C 2 (d3) 0.0039 -0.0038 0.0003 0.0015 -0.0026 -0.0001 0.0001 0.0002 27. C 2 (d4) -0.0016 0.0038 -0.0033 -0.0008 0.0024 -0.0001 -0.0002 -0.0000 28. C 2 (d1) -0.0009 -0.0097 -0.0000 -0.0003 -0.0053 -0.0003 0.0005 -0.0001 29. C 3 (S) 0.0092 -0.0010 0.0049 0.0075 -0.0005 0.0001 0.0003 0.0001 30. C 3 (S) -0.0270 0.0050 -0.0181 -0.0206 0.0023 -0.0004 -0.0009 -0.0004 31. C 3 (S) -0.0246 0.0086 -0.0045 -0.0181 0.0056 0.0002 -0.0003 -0.0004 32. C 3 (px) -0.0546 0.0091 -0.0288 -0.0473 0.0061 -0.0005 -0.0008 -0.0008 33. C 3 (py) -0.0062 0.0015 -0.0099 -0.0044 -0.0007 -0.0000 -0.0003 -0.0000 34. C 3 (pz) 0.0240 0.0054 0.0198 0.0215 0.0115 0.0001 0.0004 0.0005 35. C 3 (px) -0.0016 -0.0282 -0.0142 -0.0037 -0.0201 -0.0007 0.0005 0.0001 36. C 3 (py) -0.0095 -0.0069 0.0071 -0.0067 -0.0039 0.0003 0.0008 -0.0002 37. C 3 (pz) 0.0149 -0.0158 0.0024 0.0118 -0.0075 -0.0005 0.0007 0.0001 38. C 3 (d5) -0.0036 0.0060 0.0021 -0.0023 0.0048 0.0001 -0.0001 0.0001 39. C 3 (d2) 0.0028 -0.0055 -0.0005 0.0030 -0.0042 -0.0001 0.0001 -0.0000 40. C 3 (d3) -0.0023 -0.0011 -0.0008 -0.0014 -0.0009 -0.0000 -0.0001 0.0000 41. C 3 (d4) 0.0007 -0.0030 -0.0042 -0.0002 -0.0029 -0.0001 -0.0000 -0.0000 42. C 3 (d1) 0.0031 0.0016 0.0037 0.0017 0.0020 0.0001 0.0002 -0.0001 43. C 4 (S) -0.0007 -0.0108 -0.0004 -0.0030 -0.0075 -0.0003 0.0003 0.0000 44. C 4 (S) 0.0035 0.0234 0.0028 0.0057 0.0158 0.0005 -0.0005 -0.0001 45. C 4 (S) 0.0113 0.0630 -0.0104 0.0118 0.0402 0.0010 -0.0027 -0.0001 46. C 4 (px) 0.0079 0.0476 0.0063 0.0116 0.0355 0.0006 -0.0009 -0.0003 47. C 4 (py) -0.0012 -0.0304 -0.0039 -0.0021 -0.0235 -0.0002 0.0006 0.0002 48. C 4 (pz) 0.0031 0.0110 0.0056 0.0007 0.0071 0.0001 -0.0001 0.0002 49. C 4 (px) 0.0035 0.0270 0.0067 0.0054 0.0197 0.0006 -0.0005 -0.0003 50. C 4 (py) -0.0086 -0.0312 0.0149 -0.0074 -0.0207 0.0001 0.0015 0.0001 51. C 4 (pz) 0.0032 0.0153 0.0027 0.0018 0.0099 0.0003 -0.0005 0.0002 52. C 4 (d5) 0.0036 0.0004 -0.0009 0.0027 0.0002 -0.0000 -0.0000 0.0000 53. C 4 (d2) 0.0049 0.0022 -0.0010 0.0040 0.0017 -0.0000 -0.0000 -0.0000 54. C 4 (d3) -0.0019 -0.0007 0.0007 -0.0016 -0.0003 -0.0000 0.0000 -0.0000 55. C 4 (d4) -0.0006 0.0001 0.0006 -0.0005 0.0004 -0.0000 0.0000 0.0000 56. C 4 (d1) 0.0034 0.0006 -0.0012 0.0026 0.0003 -0.0000 -0.0001 -0.0000 57. C 5 (S) -0.0031 0.0053 0.0026 -0.0024 0.0050 0.0001 -0.0000 -0.0000 58. C 5 (S) 0.0052 -0.0141 -0.0058 0.0045 -0.0129 -0.0001 0.0001 0.0000 59. C 5 (S) 0.0278 -0.0362 -0.0331 0.0217 -0.0315 -0.0012 -0.0006 0.0004 60. C 5 (px) 0.0132 -0.0209 -0.0093 0.0130 -0.0192 -0.0002 -0.0001 0.0001 61. C 5 (py) -0.0055 0.0076 0.0028 -0.0040 0.0076 0.0001 -0.0001 0.0000 62. C 5 (pz) 0.0028 -0.0064 -0.0015 0.0030 -0.0063 0.0000 0.0001 -0.0000 63. C 5 (px) 0.0109 -0.0084 -0.0072 0.0097 -0.0086 -0.0002 -0.0004 0.0003 64. C 5 (py) -0.0178 0.0245 -0.0029 -0.0123 0.0172 0.0003 -0.0010 -0.0001 65. C 5 (pz) 0.0129 -0.0200 -0.0053 0.0096 -0.0157 -0.0003 0.0003 0.0002 66. C 5 (d5) 0.0010 -0.0000 0.0013 0.0008 0.0003 0.0000 0.0000 0.0000 67. C 5 (d2) 0.0014 -0.0010 -0.0003 0.0011 -0.0008 -0.0000 0.0000 0.0000 68. C 5 (d3) -0.0015 0.0001 -0.0012 -0.0013 0.0000 -0.0000 -0.0000 -0.0000 69. C 5 (d4) -0.0024 0.0009 -0.0008 -0.0019 0.0006 0.0000 -0.0001 -0.0000 70. C 5 (d1) 0.0008 0.0009 -0.0003 0.0006 0.0007 0.0000 -0.0001 0.0000 71. C 6 (S) -0.0024 -0.0027 -0.0005 -0.0024 -0.0012 -0.0001 0.0001 0.0000 72. C 6 (S) 0.0071 0.0047 -0.0041 0.0062 0.0021 0.0000 -0.0004 -0.0000 73. C 6 (S) 0.0121 -0.0039 0.0288 0.0091 -0.0006 0.0010 0.0014 -0.0003 74. C 6 (px) -0.0011 0.0086 0.0037 -0.0000 0.0070 0.0004 -0.0002 -0.0002 75. C 6 (py) -0.0012 0.0016 -0.0052 -0.0015 0.0005 -0.0002 -0.0001 -0.0001 76. C 6 (pz) 0.0086 -0.0043 -0.0081 0.0070 -0.0027 -0.0004 -0.0001 0.0000 77. C 6 (px) -0.0041 0.0195 0.0151 -0.0026 0.0150 0.0009 -0.0001 -0.0002 78. C 6 (py) -0.0060 -0.0020 -0.0147 -0.0041 -0.0031 -0.0004 -0.0005 -0.0001 79. C 6 (pz) -0.0010 -0.0142 0.0078 -0.0009 -0.0073 -0.0003 0.0010 -0.0001 80. C 6 (d5) -0.0001 0.0001 0.0004 -0.0001 0.0000 0.0000 -0.0000 0.0000 81. C 6 (d2) -0.0000 0.0007 -0.0002 0.0002 0.0005 -0.0000 -0.0000 -0.0000 82. C 6 (d3) -0.0011 -0.0001 0.0003 -0.0009 -0.0001 0.0000 -0.0000 0.0000 83. C 6 (d4) -0.0006 0.0027 0.0010 -0.0004 0.0022 0.0000 -0.0000 -0.0000 84. C 6 (d1) 0.0001 0.0002 -0.0005 0.0002 0.0001 0.0000 -0.0000 0.0000 85. H 7 (S) -0.0326 -0.0225 0.0043 -0.0253 -0.0139 -0.0008 0.0007 -0.0005 86. H 7 (S) 0.0483 -0.0012 0.0295 0.0330 0.0022 0.0005 0.0013 0.0004 87. H 7 (px) 0.0038 0.0013 0.0007 0.0025 0.0009 0.0001 -0.0000 0.0001 88. H 7 (py) -0.0026 -0.0001 -0.0011 -0.0013 0.0001 -0.0001 0.0000 -0.0001 89. H 7 (pz) -0.0024 -0.0011 -0.0013 -0.0013 -0.0009 -0.0000 0.0000 -0.0001 90. H 8 (S) -0.0114 -0.0195 0.0038 -0.0118 -0.0155 -0.0001 0.0005 0.0003 91. H 8 (S) -0.0201 -0.0201 0.0038 -0.0169 -0.0142 -0.0002 0.0006 0.0001 92. H 8 (px) 0.0013 0.0014 -0.0001 0.0010 0.0008 0.0000 -0.0000 0.0000 93. H 8 (py) 0.0000 -0.0004 -0.0008 0.0001 -0.0004 -0.0000 -0.0000 -0.0000 94. H 8 (pz) -0.0001 0.0012 0.0003 -0.0000 0.0009 0.0000 -0.0000 -0.0000 95. H 9 (S) -0.0084 0.0212 0.0078 -0.0034 0.0209 0.0002 -0.0005 0.0004 96. H 9 (S) -0.0024 0.0272 0.0103 -0.0004 0.0217 0.0006 -0.0007 0.0005 97. H 9 (px) -0.0024 0.0005 -0.0015 -0.0018 0.0002 -0.0000 -0.0001 -0.0000 98. H 9 (py) 0.0001 -0.0001 -0.0016 0.0001 -0.0004 -0.0000 -0.0001 0.0000 99. H 9 (pz) 0.0003 -0.0005 0.0006 0.0002 -0.0005 0.0000 0.0000 -0.0000 100. H10 (S) -0.0136 0.0095 0.0037 -0.0118 0.0077 0.0002 0.0001 -0.0002 101. H10 (S) -0.0135 0.0171 0.0065 -0.0112 0.0131 0.0004 -0.0002 -0.0001 102. H10 (px) 0.0007 -0.0005 0.0002 0.0005 -0.0004 0.0000 0.0000 0.0000 103. H10 (py) 0.0000 -0.0003 0.0002 0.0000 -0.0001 -0.0000 0.0000 -0.0000 104. H10 (pz) 0.0002 -0.0006 -0.0004 0.0002 -0.0005 -0.0000 -0.0000 0.0000 105. H11 (S) 0.0466 -0.0229 -0.0266 0.0372 -0.0185 -0.0005 0.0001 0.0002 106. H11 (S) 0.0525 -0.0222 -0.0259 0.0389 -0.0162 -0.0012 0.0001 0.0005 107. H11 (px) -0.0023 -0.0038 0.0007 -0.0019 -0.0027 -0.0000 0.0001 -0.0000 108. H11 (py) 0.0035 0.0026 0.0003 0.0027 0.0018 0.0000 -0.0001 0.0000 109. H11 (pz) 0.0003 0.0030 0.0003 0.0002 0.0023 -0.0000 -0.0001 -0.0000 110. H12 (S) 0.0109 0.0031 0.0115 0.0086 0.0048 0.0001 0.0003 -0.0002 111. H12 (S) 0.0144 -0.0025 0.0142 0.0106 0.0005 0.0003 0.0008 -0.0000 112. H12 (px) -0.0030 0.0005 -0.0005 -0.0023 0.0004 -0.0000 -0.0000 -0.0001 113. H12 (py) -0.0000 0.0000 -0.0003 0.0000 0.0001 -0.0000 -0.0000 0.0000 114. H12 (pz) 0.0008 0.0011 0.0009 0.0007 0.0010 0.0000 -0.0000 0.0000 115. H13 (S) 0.0048 -0.0068 -0.0034 0.0061 -0.0062 0.0002 0.0000 0.0000 116. H13 (S) 0.0051 -0.0086 -0.0107 0.0046 -0.0072 -0.0003 -0.0001 0.0001 117. H13 (px) 0.0002 0.0020 0.0004 0.0003 0.0014 0.0000 -0.0000 -0.0000 118. H13 (py) -0.0000 -0.0005 -0.0002 -0.0003 -0.0004 -0.0000 -0.0000 0.0000 119. H13 (pz) -0.0001 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 120. H14 (S) 0.0007 -0.0001 -0.0011 -0.0005 0.0001 -0.0001 0.0000 0.0000 121. H14 (S) -0.0058 0.0067 0.0010 -0.0044 0.0054 0.0000 -0.0002 0.0001 122. H14 (px) 0.0000 -0.0012 -0.0002 0.0001 -0.0010 -0.0000 0.0000 0.0000 123. H14 (py) -0.0001 -0.0003 0.0002 -0.0001 -0.0002 0.0000 0.0000 0.0000 124. H14 (pz) -0.0003 0.0003 0.0001 -0.0003 0.0001 0.0000 -0.0000 -0.0000 125. H15 (S) 0.0012 0.0009 -0.0025 0.0007 -0.0007 -0.0002 -0.0000 0.0001 126. H15 (S) -0.0008 0.0074 0.0072 -0.0003 0.0054 0.0002 0.0001 -0.0000 127. H15 (px) 0.0002 -0.0001 -0.0000 0.0002 -0.0001 0.0000 -0.0000 0.0000 128. H15 (py) -0.0001 0.0000 -0.0000 -0.0001 0.0001 -0.0000 0.0000 -0.0000 129. H15 (pz) 0.0006 0.0002 -0.0006 0.0005 0.0001 -0.0000 -0.0000 0.0000 130. H16 (S) -0.0070 0.0042 0.0064 -0.0053 0.0033 0.0004 -0.0001 -0.0001 131. H16 (S) -0.0037 -0.0140 0.0012 -0.0036 -0.0085 -0.0004 0.0005 0.0001 132. H16 (px) -0.0001 -0.0003 -0.0004 -0.0001 -0.0001 -0.0000 0.0000 0.0000 133. H16 (py) 0.0004 -0.0008 -0.0002 0.0003 -0.0007 -0.0000 0.0000 -0.0000 134. H16 (pz) 0.0004 0.0002 -0.0002 0.0003 0.0002 -0.0000 -0.0000 -0.0000 135. O17 (S) -0.0305 -0.0033 -0.0084 -0.0213 -0.0032 0.0001 -0.0002 0.0001 136. O17 (S) 0.0615 0.0025 0.0192 0.0471 0.0047 -0.0001 0.0007 0.0001 137. O17 (S) 0.1783 0.0446 0.0468 0.1282 0.0351 0.0013 0.0003 0.0021 138. O17 (px) 0.0833 -0.0627 0.0070 0.0773 -0.0487 -0.0003 0.0009 -0.0002 139. O17 (py) 0.0546 0.0545 0.0314 0.0343 0.0496 -0.0005 0.0017 -0.0028 140. O17 (pz) 0.0346 -0.0997 -0.0690 0.0207 -0.0881 -0.0007 0.0001 -0.0016 141. O17 (px) 0.0867 -0.0407 -0.0093 0.0700 -0.0337 -0.0004 0.0001 0.0007 142. O17 (py) 0.0571 0.0583 0.0239 0.0359 0.0472 0.0003 0.0005 -0.0014 143. O17 (pz) 0.0257 -0.0925 -0.0510 0.0165 -0.0758 -0.0014 0.0009 -0.0011 144. O17 (d5) 0.0024 -0.0028 -0.0007 0.0018 -0.0022 0.0000 0.0000 0.0001 145. O17 (d2) 0.0021 0.0026 0.0028 0.0018 0.0017 0.0002 -0.0000 0.0000 146. O17 (d3) -0.0010 0.0008 0.0015 -0.0008 0.0001 0.0002 0.0000 -0.0001 147. O17 (d4) -0.0037 0.0045 -0.0017 -0.0024 0.0023 0.0001 -0.0003 -0.0000 148. O17 (d1) -0.0011 0.0006 -0.0016 -0.0002 -0.0003 -0.0000 -0.0002 -0.0001 149. O18 (S) -0.0017 0.0197 -0.0352 -0.0031 0.0194 -0.0004 0.0001 0.0006 150. O18 (S) 0.0034 -0.0430 0.0934 0.0072 -0.0514 0.0009 -0.0000 -0.0013 151. O18 (S) 0.0097 -0.0987 0.1449 0.0124 -0.0817 0.0016 0.0045 -0.0013 152. O18 (px) 0.0234 -0.0003 0.3386 0.0221 0.0233 0.0135 0.0129 0.0000 153. O18 (py) 0.7629 0.0652 0.0149 0.5124 0.0484 -0.0003 -0.0003 0.0128 154. O18 (pz) 0.0652 0.5908 0.0213 0.0456 0.3728 0.0151 -0.0232 -0.0002 155. O18 (px) 0.0149 0.0213 0.2041 0.0141 0.0245 0.0083 0.0063 -0.0001 156. O18 (py) 0.5124 0.0456 0.0141 0.3463 0.0339 -0.0000 -0.0001 0.0084 157. O18 (pz) 0.0484 0.3728 0.0245 0.0339 0.2397 0.0098 -0.0136 0.0000 158. O18 (d5) -0.0003 0.0151 0.0083 -0.0000 0.0098 0.0008 -0.0003 -0.0000 159. O18 (d2) -0.0003 -0.0232 0.0063 -0.0001 -0.0136 -0.0003 0.0013 0.0000 160. O18 (d3) 0.0128 -0.0002 -0.0001 0.0084 0.0000 -0.0000 0.0000 0.0003 161. O18 (d4) 0.0006 -0.0000 -0.0126 0.0001 -0.0011 -0.0006 -0.0005 0.0000 162. O18 (d1) -0.0224 0.0005 -0.0003 -0.0147 0.0002 0.0001 -0.0001 -0.0005 AO 161 162 ---------- ------- ------- 1. C 1 (S) -0.0052 -0.0004 2. C 1 (S) 0.0099 0.0007 3. C 1 (S) 0.0040 -0.0003 4. C 1 (px) 0.0084 0.0015 5. C 1 (py) 0.0008 -0.0113 6. C 1 (pz) -0.0140 0.0010 7. C 1 (px) -0.0042 0.0002 8. C 1 (py) 0.0021 -0.0055 9. C 1 (pz) -0.0020 0.0010 10. C 1 (d5) 0.0007 -0.0001 11. C 1 (d2) -0.0012 -0.0000 12. C 1 (d3) -0.0002 0.0009 13. C 1 (d4) 0.0004 0.0001 14. C 1 (d1) 0.0000 -0.0015 15. C 2 (S) 0.0003 0.0007 16. C 2 (S) -0.0009 -0.0006 17. C 2 (S) -0.0036 0.0027 18. C 2 (px) -0.0009 0.0003 19. C 2 (py) 0.0016 0.0025 20. C 2 (pz) 0.0010 0.0012 21. C 2 (px) 0.0003 0.0011 22. C 2 (py) 0.0029 0.0008 23. C 2 (pz) 0.0012 0.0004 24. C 2 (d5) 0.0004 -0.0002 25. C 2 (d2) -0.0002 0.0002 26. C 2 (d3) 0.0001 -0.0003 27. C 2 (d4) 0.0002 0.0001 28. C 2 (d1) -0.0001 0.0002 29. C 3 (S) -0.0003 -0.0001 30. C 3 (S) 0.0011 0.0007 31. C 3 (S) 0.0001 0.0006 32. C 3 (px) 0.0015 0.0012 33. C 3 (py) 0.0001 0.0001 34. C 3 (pz) -0.0006 -0.0006 35. C 3 (px) 0.0003 -0.0003 36. C 3 (py) -0.0009 0.0003 37. C 3 (pz) 0.0000 -0.0002 38. C 3 (d5) -0.0000 -0.0000 39. C 3 (d2) -0.0000 0.0000 40. C 3 (d3) 0.0000 -0.0001 41. C 3 (d4) 0.0001 -0.0000 42. C 3 (d1) -0.0001 0.0001 43. C 4 (S) 0.0000 -0.0000 44. C 4 (S) -0.0001 0.0001 45. C 4 (S) 0.0007 0.0002 46. C 4 (px) 0.0001 -0.0000 47. C 4 (py) -0.0001 -0.0003 48. C 4 (pz) -0.0001 -0.0003 49. C 4 (px) -0.0002 0.0002 50. C 4 (py) -0.0010 -0.0001 51. C 4 (pz) -0.0000 -0.0002 52. C 4 (d5) 0.0000 -0.0000 53. C 4 (d2) 0.0001 -0.0000 54. C 4 (d3) -0.0000 0.0001 55. C 4 (d4) -0.0000 0.0000 56. C 4 (d1) 0.0001 0.0001 57. C 5 (S) 0.0000 0.0000 58. C 5 (S) -0.0001 -0.0001 59. C 5 (S) 0.0013 -0.0008 60. C 5 (px) -0.0001 -0.0003 61. C 5 (py) 0.0001 0.0001 62. C 5 (pz) -0.0001 -0.0001 63. C 5 (px) 0.0002 -0.0004 64. C 5 (py) 0.0005 0.0003 65. C 5 (pz) 0.0000 -0.0005 66. C 5 (d5) -0.0001 -0.0001 67. C 5 (d2) -0.0000 -0.0000 68. C 5 (d3) 0.0001 0.0001 69. C 5 (d4) 0.0000 0.0001 70. C 5 (d1) 0.0000 -0.0000 71. C 6 (S) 0.0001 -0.0001 72. C 6 (S) 0.0002 0.0001 73. C 6 (S) -0.0018 0.0003 74. C 6 (px) -0.0001 0.0004 75. C 6 (py) 0.0002 0.0003 76. C 6 (pz) 0.0004 0.0002 77. C 6 (px) -0.0007 0.0003 78. C 6 (py) 0.0007 0.0002 79. C 6 (pz) -0.0004 0.0003 80. C 6 (d5) -0.0000 -0.0000 81. C 6 (d2) 0.0000 0.0000 82. C 6 (d3) -0.0000 0.0000 83. C 6 (d4) -0.0000 0.0000 84. C 6 (d1) 0.0000 -0.0000 85. H 7 (S) -0.0004 0.0019 86. H 7 (S) -0.0015 -0.0005 87. H 7 (px) -0.0000 -0.0001 88. H 7 (py) 0.0001 0.0002 89. H 7 (pz) 0.0000 0.0001 90. H 8 (S) -0.0003 -0.0002 91. H 8 (S) -0.0003 0.0001 92. H 8 (px) 0.0000 -0.0000 93. H 8 (py) 0.0000 -0.0000 94. H 8 (pz) -0.0000 0.0000 95. H 9 (S) 0.0000 -0.0001 96. H 9 (S) -0.0003 -0.0005 97. H 9 (px) 0.0001 0.0001 98. H 9 (py) 0.0001 -0.0000 99. H 9 (pz) -0.0000 -0.0000 100. H10 (S) -0.0000 0.0003 101. H10 (S) -0.0001 0.0003 102. H10 (px) -0.0000 -0.0000 103. H10 (py) -0.0000 0.0000 104. H10 (pz) 0.0000 -0.0000 105. H11 (S) 0.0009 -0.0007 106. H11 (S) 0.0014 -0.0011 107. H11 (px) -0.0001 0.0000 108. H11 (py) -0.0000 0.0000 109. H11 (pz) 0.0001 0.0000 110. H12 (S) -0.0000 0.0002 111. H12 (S) -0.0006 -0.0001 112. H12 (px) 0.0000 0.0001 113. H12 (py) 0.0000 -0.0000 114. H12 (pz) -0.0000 -0.0000 115. H13 (S) -0.0000 -0.0003 116. H13 (S) 0.0005 -0.0003 117. H13 (px) -0.0000 0.0000 118. H13 (py) 0.0000 -0.0000 119. H13 (pz) -0.0000 -0.0000 120. H14 (S) 0.0000 0.0001 121. H14 (S) 0.0000 0.0001 122. H14 (px) -0.0000 -0.0000 123. H14 (py) -0.0000 -0.0000 124. H14 (pz) -0.0000 0.0000 125. H15 (S) 0.0001 -0.0002 126. H15 (S) -0.0004 -0.0000 127. H15 (px) -0.0000 -0.0000 128. H15 (py) 0.0000 0.0000 129. H15 (pz) 0.0000 -0.0000 130. H16 (S) -0.0002 0.0001 131. H16 (S) 0.0001 -0.0001 132. H16 (px) 0.0000 -0.0000 133. H16 (py) -0.0000 -0.0000 134. H16 (pz) 0.0000 0.0000 135. O17 (S) 0.0001 -0.0003 136. O17 (S) -0.0008 0.0001 137. O17 (S) -0.0021 -0.0031 138. O17 (px) -0.0011 0.0001 139. O17 (py) 0.0009 0.0040 140. O17 (pz) 0.0008 0.0011 141. O17 (px) -0.0002 -0.0014 142. O17 (py) 0.0004 0.0019 143. O17 (pz) 0.0009 0.0007 144. O17 (d5) -0.0001 -0.0001 145. O17 (d2) -0.0002 -0.0001 146. O17 (d3) -0.0002 0.0001 147. O17 (d4) 0.0000 0.0000 148. O17 (d1) 0.0001 0.0001 149. O18 (S) -0.0009 0.0002 150. O18 (S) 0.0017 -0.0004 151. O18 (S) -0.0020 -0.0004 152. O18 (px) -0.0228 -0.0004 153. O18 (py) 0.0006 -0.0224 154. O18 (pz) -0.0000 0.0005 155. O18 (px) -0.0126 -0.0003 156. O18 (py) 0.0001 -0.0147 157. O18 (pz) -0.0011 0.0002 158. O18 (d5) -0.0006 0.0001 159. O18 (d2) -0.0005 -0.0001 160. O18 (d3) 0.0000 -0.0005 161. O18 (d4) 0.0010 -0.0000 162. O18 (d1) -0.0000 0.0008 GSVD: LWork= 15884 too small for GESVD, short by 4206 words or 4206 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99927 -10.30981 2 C 1 S Val( 2S) 0.77659 -0.12794 3 C 1 S Ryd( 3S) 0.00852 0.95755 4 C 1 px Val( 2p) 0.72827 0.02143 5 C 1 px Ryd( 3p) 0.01603 0.72553 6 C 1 py Val( 2p) 0.78167 -0.00254 7 C 1 py Ryd( 3p) 0.00834 0.67493 8 C 1 pz Val( 2p) 0.78859 -0.06060 9 C 1 pz Ryd( 3p) 0.00820 0.65012 10 C 1 dxy Ryd( 3d) 0.00539 1.88456 11 C 1 dxz Ryd( 3d) 0.00288 1.86896 12 C 1 dyz Ryd( 3d) 0.00294 1.75650 13 C 1 dx2y2 Ryd( 3d) 0.00369 1.90071 14 C 1 dz2 Ryd( 3d) 0.00294 1.72371 15 C 2 S Cor( 1S) 1.99919 -10.18933 16 C 2 S Val( 2S) 1.06989 -0.26902 17 C 2 S Ryd( 3S) 0.00077 1.47823 18 C 2 px Val( 2p) 1.14299 -0.10435 19 C 2 px Ryd( 3p) 0.00277 0.75801 20 C 2 py Val( 2p) 1.15805 -0.11512 21 C 2 py Ryd( 3p) 0.00316 0.74749 22 C 2 pz Val( 2p) 1.18587 -0.11296 23 C 2 pz Ryd( 3p) 0.00232 0.70965 24 C 2 dxy Ryd( 3d) 0.00074 2.00670 25 C 2 dxz Ryd( 3d) 0.00049 1.79263 26 C 2 dyz Ryd( 3d) 0.00071 1.83127 27 C 2 dx2y2 Ryd( 3d) 0.00065 1.80964 28 C 2 dz2 Ryd( 3d) 0.00041 1.98989 29 C 3 S Cor( 1S) 1.99917 -10.24860 30 C 3 S Val( 2S) 1.02750 -0.25937 31 C 3 S Ryd( 3S) 0.00187 1.33795 32 C 3 px Val( 2p) 0.76735 -0.05118 33 C 3 px Ryd( 3p) 0.00468 0.61995 34 C 3 py Val( 2p) 1.19965 -0.11257 35 C 3 py Ryd( 3p) 0.00575 0.88657 36 C 3 pz Val( 2p) 1.06228 -0.08901 37 C 3 pz Ryd( 3p) 0.00176 0.65546 38 C 3 dxy Ryd( 3d) 0.00128 1.77539 39 C 3 dxz Ryd( 3d) 0.00179 1.81945 40 C 3 dyz Ryd( 3d) 0.00066 1.79782 41 C 3 dx2y2 Ryd( 3d) 0.00183 1.94950 42 C 3 dz2 Ryd( 3d) 0.00123 1.94667 43 C 4 S Cor( 1S) 1.99928 -10.18844 44 C 4 S Val( 2S) 1.03745 -0.25163 45 C 4 S Ryd( 3S) 0.00074 1.42302 46 C 4 px Val( 2p) 1.07619 -0.08842 47 C 4 px Ryd( 3p) 0.00225 0.68432 48 C 4 py Val( 2p) 1.15936 -0.09826 49 C 4 py Ryd( 3p) 0.00369 0.69801 50 C 4 pz Val( 2p) 1.16002 -0.09614 51 C 4 pz Ryd( 3p) 0.00378 0.76680 52 C 4 dxy Ryd( 3d) 0.00062 1.84681 53 C 4 dxz Ryd( 3d) 0.00086 1.97079 54 C 4 dyz Ryd( 3d) 0.00069 1.94411 55 C 4 dx2y2 Ryd( 3d) 0.00064 1.88217 56 C 4 dz2 Ryd( 3d) 0.00053 1.79046 57 C 5 S Cor( 1S) 1.99926 -10.18268 58 C 5 S Val( 2S) 1.04530 -0.25543 59 C 5 S Ryd( 3S) 0.00095 1.42287 60 C 5 px Val( 2p) 1.13896 -0.09865 61 C 5 px Ryd( 3p) 0.00233 0.64700 62 C 5 py Val( 2p) 1.09361 -0.09172 63 C 5 py Ryd( 3p) 0.00260 0.67309 64 C 5 pz Val( 2p) 1.18298 -0.09987 65 C 5 pz Ryd( 3p) 0.00386 0.78272 66 C 5 dxy Ryd( 3d) 0.00063 1.85441 67 C 5 dxz Ryd( 3d) 0.00085 2.02068 68 C 5 dyz Ryd( 3d) 0.00072 1.94024 69 C 5 dx2y2 Ryd( 3d) 0.00057 1.89180 70 C 5 dz2 Ryd( 3d) 0.00046 1.76185 71 C 6 S Cor( 1S) 1.99927 -10.17975 72 C 6 S Val( 2S) 1.03427 -0.24559 73 C 6 S Ryd( 3S) 0.00080 1.44075 74 C 6 px Val( 2p) 1.19155 -0.09985 75 C 6 px Ryd( 3p) 0.00467 0.82385 76 C 6 py Val( 2p) 1.06970 -0.08396 77 C 6 py Ryd( 3p) 0.00267 0.69489 78 C 6 pz Val( 2p) 1.14801 -0.09298 79 C 6 pz Ryd( 3p) 0.00189 0.66140 80 C 6 dxy Ryd( 3d) 0.00074 1.94899 81 C 6 dxz Ryd( 3d) 0.00077 2.01281 82 C 6 dyz Ryd( 3d) 0.00074 1.87247 83 C 6 dx2y2 Ryd( 3d) 0.00060 1.82917 84 C 6 dz2 Ryd( 3d) 0.00050 1.83436 85 H 7 S Val( 1S) 0.73374 0.11547 86 H 7 S Ryd( 2S) 0.00238 0.45711 87 H 7 px Ryd( 2p) 0.00054 2.03955 88 H 7 py Ryd( 2p) 0.00043 2.02659 89 H 7 pz Ryd( 2p) 0.00014 1.82093 90 H 8 S Val( 1S) 0.77018 0.08957 91 H 8 S Ryd( 2S) 0.00225 0.46116 92 H 8 px Ryd( 2p) 0.00038 1.95103 93 H 8 py Ryd( 2p) 0.00021 1.87627 94 H 8 pz Ryd( 2p) 0.00054 2.06740 95 H 9 S Val( 1S) 0.80273 0.06140 96 H 9 S Ryd( 2S) 0.00267 0.49961 97 H 9 px Ryd( 2p) 0.00014 1.74613 98 H 9 py Ryd( 2p) 0.00032 1.87882 99 H 9 pz Ryd( 2p) 0.00077 2.21348 100 H 10 S Val( 1S) 0.76718 0.08396 101 H 10 S Ryd( 2S) 0.00219 0.46200 102 H 10 px Ryd( 2p) 0.00056 2.09696 103 H 10 py Ryd( 2p) 0.00017 1.81191 104 H 10 pz Ryd( 2p) 0.00040 1.98335 105 H 11 S Val( 1S) 0.75427 0.08044 106 H 11 S Ryd( 2S) 0.00160 0.49641 107 H 11 px Ryd( 2p) 0.00021 1.83992 108 H 11 py Ryd( 2p) 0.00024 1.83811 109 H 11 pz Ryd( 2p) 0.00078 2.21921 110 H 12 S Val( 1S) 0.76892 0.09551 111 H 12 S Ryd( 2S) 0.00143 0.42174 112 H 12 px Ryd( 2p) 0.00012 1.75434 113 H 12 py Ryd( 2p) 0.00086 2.24347 114 H 12 pz Ryd( 2p) 0.00018 1.81815 115 H 13 S Val( 1S) 0.75688 0.10262 116 H 13 S Ryd( 2S) 0.00193 0.46096 117 H 13 px Ryd( 2p) 0.00018 1.82794 118 H 13 py Ryd( 2p) 0.00063 2.15188 119 H 13 pz Ryd( 2p) 0.00031 1.91149 120 H 14 S Val( 1S) 0.76174 0.09852 121 H 14 S Ryd( 2S) 0.00237 0.46124 122 H 14 px Ryd( 2p) 0.00024 1.88629 123 H 14 py Ryd( 2p) 0.00036 1.94208 124 H 14 pz Ryd( 2p) 0.00052 2.06279 125 H 15 S Val( 1S) 0.75565 0.10355 126 H 15 S Ryd( 2S) 0.00182 0.45778 127 H 15 px Ryd( 2p) 0.00057 2.11336 128 H 15 py Ryd( 2p) 0.00030 1.91579 129 H 15 pz Ryd( 2p) 0.00026 1.86731 130 H 16 S Val( 1S) 0.76367 0.10017 131 H 16 S Ryd( 2S) 0.00234 0.50803 132 H 16 px Ryd( 2p) 0.00037 1.97664 133 H 16 py Ryd( 2p) 0.00016 1.80226 134 H 16 pz Ryd( 2p) 0.00059 2.11541 135 O 17 S Cor( 1S) 1.99972 -19.09538 136 O 17 S Val( 2S) 1.61875 -0.94481 137 O 17 S Ryd( 3S) 0.00140 2.12754 138 O 17 px Val( 2p) 1.51238 -0.35685 139 O 17 px Ryd( 3p) 0.00133 1.49966 140 O 17 py Val( 2p) 1.68353 -0.39329 141 O 17 py Ryd( 3p) 0.00169 1.29513 142 O 17 pz Val( 2p) 1.76473 -0.38116 143 O 17 pz Ryd( 3p) 0.00177 1.27936 144 O 17 dxy Ryd( 3d) 0.00103 3.06986 145 O 17 dxz Ryd( 3d) 0.00069 2.95895 146 O 17 dyz Ryd( 3d) 0.00097 2.84555 147 O 17 dx2y2 Ryd( 3d) 0.00109 3.05695 148 O 17 dz2 Ryd( 3d) 0.00079 2.88446 149 O 18 S Cor( 1S) 1.99977 -18.97668 150 O 18 S Val( 2S) 1.69591 -0.94884 151 O 18 S Ryd( 3S) 0.00092 2.10761 152 O 18 px Val( 2p) 1.57821 -0.34366 153 O 18 px Ryd( 3p) 0.00064 1.13538 154 O 18 py Val( 2p) 1.80026 -0.31062 155 O 18 py Ryd( 3p) 0.00221 1.25965 156 O 18 pz Val( 2p) 1.50502 -0.29473 157 O 18 pz Ryd( 3p) 0.00069 1.17963 158 O 18 dxy Ryd( 3d) 0.00139 3.00724 159 O 18 dxz Ryd( 3d) 0.00139 3.20642 160 O 18 dyz Ryd( 3d) 0.00047 2.82532 161 O 18 dx2y2 Ryd( 3d) 0.00111 3.10849 162 O 18 dz2 Ryd( 3d) 0.00121 2.90597 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.86669 1.99927 3.07512 0.05892 5.13331 C 2 -0.56801 1.99919 4.55680 0.01203 6.56801 C 3 -0.07681 1.99917 4.05678 0.02086 6.07681 C 4 -0.44611 1.99928 4.43302 0.01380 6.44611 C 5 -0.47309 1.99926 4.46086 0.01297 6.47309 C 6 -0.45618 1.99927 4.44353 0.01338 6.45618 H 7 0.26278 0.00000 0.73374 0.00348 0.73722 H 8 0.22644 0.00000 0.77018 0.00338 0.77356 H 9 0.19338 0.00000 0.80273 0.00390 0.80662 H 10 0.22949 0.00000 0.76718 0.00333 0.77051 H 11 0.24291 0.00000 0.75427 0.00283 0.75709 H 12 0.22849 0.00000 0.76892 0.00259 0.77151 H 13 0.24006 0.00000 0.75688 0.00306 0.75994 H 14 0.23478 0.00000 0.76174 0.00349 0.76522 H 15 0.24140 0.00000 0.75565 0.00294 0.75860 H 16 0.23287 0.00000 0.76367 0.00346 0.76713 O 17 -0.58988 1.99972 6.57939 0.01077 8.58988 O 18 -0.58919 1.99977 6.57940 0.01002 8.58919 ======================================================================= * Total * -0.00000 15.99495 45.81984 0.18521 62.00000 Natural Population -------------------------------------------------------- Core 15.99495 ( 99.9684% of 16) Valence 45.81984 ( 99.6084% of 46) Natural Minimal Basis 61.81479 ( 99.7013% of 62) Natural Rydberg Basis 0.18521 ( 0.2987% of 62) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.78)2p( 2.30)3S( 0.01)3p( 0.03)3d( 0.02) C 2 [core]2S( 1.07)2p( 3.49)3p( 0.01) C 3 [core]2S( 1.03)2p( 3.03)3p( 0.01)3d( 0.01) C 4 [core]2S( 1.04)2p( 3.40)3p( 0.01) C 5 [core]2S( 1.05)2p( 3.42)3p( 0.01) C 6 [core]2S( 1.03)2p( 3.41)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.77) H 9 1S( 0.80) H 10 1S( 0.77) H 11 1S( 0.75) H 12 1S( 0.77) H 13 1S( 0.76) H 14 1S( 0.76) H 15 1S( 0.76) H 16 1S( 0.76) O 17 [core]2S( 1.62)2p( 4.96) O 18 [core]2S( 1.70)2p( 4.88)3d( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0000 0.9914 0.0100 0.0108 0.0039 0.0040 0.0048 0.0061 0.0020 2. C 0.9914 0.0000 0.0046 0.9993 0.0011 0.0067 0.9011 0.0022 0.0016 3. C 0.0100 0.0046 0.0000 0.0018 1.0159 0.0081 0.0011 0.0001 0.9249 4. C 0.0108 0.9993 0.0018 0.0000 0.0096 1.0192 0.0029 0.9173 0.0006 5. C 0.0039 0.0011 1.0159 0.0096 0.0000 1.0148 0.0001 0.0007 0.0031 6. C 0.0040 0.0067 0.0081 1.0192 1.0148 0.0000 0.0058 0.0037 0.0004 7. H 0.0048 0.9011 0.0011 0.0029 0.0001 0.0058 0.0000 0.0005 0.0002 8. H 0.0061 0.0022 0.0001 0.9173 0.0007 0.0037 0.0005 0.0000 0.0000 9. H 0.0020 0.0016 0.9249 0.0006 0.0031 0.0004 0.0002 0.0000 0.0000 10. H 0.0007 0.0001 0.0050 0.0003 0.9112 0.0042 0.0000 0.0004 0.0014 11. H 0.0051 0.9012 0.0005 0.0034 0.0002 0.0014 0.0009 0.0035 0.0013 12. H 0.0066 0.0005 0.9185 0.0001 0.0020 0.0094 0.0000 0.0001 0.0010 13. H 0.0017 0.0029 0.0002 0.9128 0.0109 0.0025 0.0041 0.0008 0.0002 14. H 0.0001 0.0001 0.0034 0.0107 0.9129 0.0022 0.0002 0.0001 0.0119 15. H 0.0002 0.0115 0.0105 0.0024 0.0021 0.9106 0.0002 0.0011 0.0000 16. H 0.0014 0.0010 0.0006 0.0028 0.0030 0.9083 0.0000 0.0149 0.0000 17. O 0.9858 0.0221 0.8717 0.0031 0.0190 0.0039 0.0087 0.0002 0.0175 18. O 1.7846 0.0460 0.0186 0.0143 0.0033 0.0018 0.0042 0.0011 0.0015 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0007 0.0051 0.0066 0.0017 0.0001 0.0002 0.0014 0.9858 1.7846 2. C 0.0001 0.9012 0.0005 0.0029 0.0001 0.0115 0.0010 0.0221 0.0460 3. C 0.0050 0.0005 0.9185 0.0002 0.0034 0.0105 0.0006 0.8717 0.0186 4. C 0.0003 0.0034 0.0001 0.9128 0.0107 0.0024 0.0028 0.0031 0.0143 5. C 0.9112 0.0002 0.0020 0.0109 0.9129 0.0021 0.0030 0.0190 0.0033 6. C 0.0042 0.0014 0.0094 0.0025 0.0022 0.9106 0.9083 0.0039 0.0018 7. H 0.0000 0.0009 0.0000 0.0041 0.0002 0.0002 0.0000 0.0087 0.0042 8. H 0.0004 0.0035 0.0001 0.0008 0.0001 0.0011 0.0149 0.0002 0.0011 9. H 0.0014 0.0013 0.0010 0.0002 0.0119 0.0000 0.0000 0.0175 0.0015 10. H 0.0000 0.0000 0.0001 0.0000 0.0007 0.0022 0.0129 0.0111 0.0011 11. H 0.0000 0.0000 0.0001 0.0058 0.0000 0.0002 0.0001 0.0035 0.0167 12. H 0.0001 0.0001 0.0000 0.0001 0.0031 0.0003 0.0000 0.0075 0.0012 13. H 0.0000 0.0058 0.0001 0.0000 0.0004 0.0016 0.0012 0.0003 0.0005 14. H 0.0007 0.0000 0.0031 0.0004 0.0000 0.0006 0.0020 0.0004 0.0000 15. H 0.0022 0.0002 0.0003 0.0016 0.0006 0.0000 0.0009 0.0004 0.0001 16. H 0.0129 0.0001 0.0000 0.0012 0.0020 0.0009 0.0000 0.0005 0.0003 17. O 0.0111 0.0035 0.0075 0.0003 0.0004 0.0004 0.0005 0.0000 0.1491 18. O 0.0011 0.0167 0.0012 0.0005 0.0000 0.0001 0.0003 0.1491 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. C 3.8191 2. C 3.8935 3. C 3.7953 4. C 3.9114 5. C 3.9138 6. C 3.9070 7. H 0.9349 8. H 0.9528 9. H 0.9676 10. H 0.9513 11. H 0.9441 12. H 0.9505 13. H 0.9459 14. H 0.9490 15. H 0.9450 16. H 0.9499 17. O 2.1048 18. O 2.0443 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0000 0.8973 0.0031 0.0065 -0.0068 -0.0100 0.0102 0.0048 -0.0084 2. C 0.8973 0.0000 -0.0067 0.8090 -0.0058 -0.0089 0.7494 -0.0059 0.0009 3. C 0.0031 -0.0067 0.0000 -0.0130 0.8522 -0.0068 0.0004 -0.0008 0.7632 4. C 0.0065 0.8090 -0.0130 0.0000 -0.0177 0.8497 0.0004 0.7547 -0.0022 5. C -0.0068 -0.0058 0.8522 -0.0177 0.0000 0.8368 -0.0003 -0.0055 -0.0084 6. C -0.0100 -0.0089 -0.0068 0.8497 0.8368 0.0000 0.0050 -0.0053 -0.0024 7. H 0.0102 0.7494 0.0004 0.0004 -0.0003 0.0050 0.0000 0.0013 0.0003 8. H 0.0048 -0.0059 -0.0008 0.7547 -0.0055 -0.0053 0.0013 0.0000 0.0003 9. H -0.0084 0.0009 0.7632 -0.0022 -0.0084 -0.0024 0.0003 0.0003 0.0000 10. H 0.0003 -0.0001 0.0049 -0.0033 0.7492 -0.0031 -0.0000 0.0020 -0.0067 11. H 0.0121 0.7480 -0.0014 -0.0006 -0.0003 0.0020 -0.0007 -0.0120 0.0038 12. H 0.0048 0.0002 0.7590 -0.0001 -0.0050 0.0065 0.0000 -0.0001 -0.0061 13. H 0.0003 -0.0068 -0.0001 0.7536 0.0070 -0.0001 -0.0129 -0.0042 0.0001 14. H -0.0003 -0.0001 -0.0067 0.0070 0.7526 -0.0014 0.0000 0.0001 0.0071 15. H 0.0002 0.0068 0.0067 0.0002 -0.0002 0.7545 -0.0001 -0.0059 -0.0001 16. H 0.0060 -0.0063 -0.0054 -0.0052 -0.0054 0.7522 0.0001 0.0076 0.0001 17. O 0.8541 -0.0354 0.7036 0.0004 -0.0225 -0.0006 0.0034 -0.0001 -0.0181 18. O 1.3274 -0.0250 0.0048 0.0016 0.0001 -0.0003 -0.0012 -0.0001 0.0001 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0003 0.0121 0.0048 0.0003 -0.0003 0.0002 0.0060 0.8541 1.3274 2. C -0.0001 0.7480 0.0002 -0.0068 -0.0001 0.0068 -0.0063 -0.0354 -0.0250 3. C 0.0049 -0.0014 0.7590 -0.0001 -0.0067 0.0067 -0.0054 0.7036 0.0048 4. C -0.0033 -0.0006 -0.0001 0.7536 0.0070 0.0002 -0.0052 0.0004 0.0016 5. C 0.7492 -0.0003 -0.0050 0.0070 0.7526 -0.0002 -0.0054 -0.0225 0.0001 6. C -0.0031 0.0020 0.0065 -0.0001 -0.0014 0.7545 0.7522 -0.0006 -0.0003 7. H -0.0000 -0.0007 0.0000 -0.0129 0.0000 -0.0001 0.0001 0.0034 -0.0012 8. H 0.0020 -0.0120 -0.0001 -0.0042 0.0001 -0.0059 0.0076 -0.0001 -0.0001 9. H -0.0067 0.0038 -0.0061 0.0001 0.0071 -0.0001 0.0001 -0.0181 0.0001 10. H 0.0000 0.0001 -0.0012 -0.0000 -0.0028 -0.0084 0.0072 0.0030 0.0000 11. H 0.0001 0.0000 0.0003 0.0054 0.0000 -0.0002 0.0001 -0.0026 0.0010 12. H -0.0012 0.0003 0.0000 0.0000 -0.0107 -0.0001 -0.0001 -0.0110 -0.0001 13. H -0.0000 0.0054 0.0000 0.0000 -0.0002 -0.0075 -0.0061 -0.0000 0.0002 14. H -0.0028 0.0000 -0.0107 -0.0002 0.0000 -0.0043 -0.0083 0.0006 -0.0000 15. H -0.0084 -0.0002 -0.0001 -0.0075 -0.0043 0.0000 -0.0032 0.0002 -0.0000 16. H 0.0072 0.0001 -0.0001 -0.0061 -0.0083 -0.0032 0.0000 0.0003 -0.0005 17. O 0.0030 -0.0026 -0.0110 -0.0000 0.0006 0.0002 0.0003 0.0000 -0.0374 18. O 0.0000 0.0010 -0.0001 0.0002 -0.0000 -0.0000 -0.0005 -0.0374 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. C 3.1018 2. C 3.1107 3. C 3.0573 4. C 3.1412 5. C 3.1200 6. C 3.1677 7. H 0.7554 8. H 0.7309 9. H 0.7234 10. H 0.7411 11. H 0.7550 12. H 0.7362 13. H 0.7288 14. H 0.7329 15. H 0.7386 16. H 0.7331 17. O 1.4378 18. O 1.2705 MO bond order: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0000 0.0199 0.0490 -0.0002 0.0027 -0.0658 0.0475 0.1147 -0.0170 2. C 0.0199 0.0000 -0.1791 0.2213 -0.0142 -0.0049 1.6009 -0.0194 -0.0277 3. C 0.0490 -0.1791 0.0000 0.0102 0.3432 -0.0442 0.0377 0.0092 1.5986 4. C -0.0002 0.2213 0.0102 0.0000 -0.1266 -1.8086 0.0194 0.8316 -0.0279 5. C 0.0027 -0.0142 0.3432 -0.1266 0.0000 0.2547 -0.0067 -0.0336 -0.0191 6. C -0.0658 -0.0049 -0.0442 -1.8086 0.2547 0.0000 0.1592 -0.0105 -0.0231 7. H 0.0475 1.6009 0.0377 0.0194 -0.0067 0.1592 0.0000 0.0151 0.0119 8. H 0.1147 -0.0194 0.0092 0.8316 -0.0336 -0.0105 0.0151 0.0000 0.0032 9. H -0.0170 -0.0277 1.5986 -0.0279 -0.0191 -0.0231 0.0119 0.0032 0.0000 10. H 0.0191 0.0051 -0.0429 0.0195 0.4083 0.0061 -0.0089 0.0253 -0.0501 11. H 0.0381 0.9118 -0.0065 0.0204 -0.0175 0.0715 0.0139 -0.0779 0.0253 12. H -0.0718 0.0233 -0.3879 0.0024 0.0021 -0.0244 0.0010 -0.0118 -0.0211 13. H 0.0620 -0.0240 0.0090 0.9394 0.1072 -0.0175 -0.0812 -0.0055 0.0157 14. H -0.0114 -0.0074 0.1091 -0.1173 -0.9399 0.0147 0.0197 0.0063 0.1465 15. H 0.0030 -0.0456 -0.0215 -0.0182 0.0020 -0.0770 -0.0194 -0.0479 -0.0050 16. H -0.0150 0.0380 0.0074 0.0109 0.0117 0.1170 0.0076 0.1599 0.0072 17. O -0.7262 0.0444 0.5348 0.1023 0.0390 0.0892 0.1733 -0.0312 -0.1206 18. O 1.6599 -0.1207 -0.0922 0.1571 -0.0440 0.0143 0.0192 -0.0453 0.0402 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0191 0.0381 -0.0718 0.0620 -0.0114 0.0030 -0.0150 -0.7262 1.6599 2. C 0.0051 0.9118 0.0233 -0.0240 -0.0074 -0.0456 0.0380 0.0444 -0.1207 3. C -0.0429 -0.0065 -0.3879 0.0090 0.1091 -0.0215 0.0074 0.5348 -0.0922 4. C 0.0195 0.0204 0.0024 0.9394 -0.1173 -0.0182 0.0109 0.1023 0.1571 5. C 0.4083 -0.0175 0.0021 0.1072 -0.9399 0.0020 0.0117 0.0390 -0.0440 6. C 0.0061 0.0715 -0.0244 -0.0175 0.0147 -0.0770 0.1170 0.0892 0.0143 7. H -0.0089 0.0139 0.0010 -0.0812 0.0197 -0.0194 0.0076 0.1733 0.0192 8. H 0.0253 -0.0779 -0.0118 -0.0055 0.0063 -0.0479 0.1599 -0.0312 -0.0453 9. H -0.0501 0.0253 -0.0211 0.0157 0.1465 -0.0050 0.0072 -0.1206 0.0402 10. H 0.0000 0.0068 -0.0061 -0.0002 -0.0316 -0.0692 0.1531 -0.0542 0.0062 11. H 0.0068 0.0000 0.0140 0.0894 0.0040 -0.0221 0.0072 -0.0679 -0.0431 12. H -0.0061 0.0140 0.0000 0.0166 -0.0893 -0.0303 -0.0039 -0.0213 0.0772 13. H -0.0002 0.0894 0.0166 0.0000 -0.0313 -0.0595 -0.0495 -0.0189 -0.0085 14. H -0.0316 0.0040 -0.0893 -0.0313 0.0000 -0.0342 -0.0670 0.0047 0.0060 15. H -0.0692 -0.0221 -0.0303 -0.0595 -0.0342 0.0000 -0.0251 -0.0211 0.0129 16. H 0.1531 0.0072 -0.0039 -0.0495 -0.0670 -0.0251 0.0000 -0.0239 0.0096 17. O -0.0542 -0.0679 -0.0213 -0.0189 0.0047 -0.0211 -0.0239 0.0000 0.1880 18. O 0.0062 -0.0431 0.0772 -0.0085 0.0060 0.0129 0.0096 0.1880 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. C 1.1086 2. C 2.4219 3. C 1.9340 4. C 0.2356 5. C -0.0307 6. C -1.3492 7. H 2.0104 8. H 0.8823 9. H 1.5369 10. H 0.3865 11. H 0.9673 12. H -0.5314 13. H 0.9431 14. H -1.0185 15. H -0.4783 16. H 0.3454 17. O 0.0902 18. O 1.8368 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 60.99010 1.00990 8 20 0 3 3 2 0.15 2(2) 1.90 60.58779 1.41221 8 20 0 3 3 2 0.15 3(3) 1.90 60.58779 1.41221 8 20 0 3 3 2 0.15 4(4) 1.90 60.58779 1.41221 8 20 0 3 3 2 0.15 5(5) 1.90 60.58779 1.41221 8 20 0 3 3 2 0.15 6(6) 1.90 60.58779 1.41221 8 20 0 3 3 2 0.15 7(7) 1.90 60.58779 1.41221 8 20 0 3 3 2 0.15 8(8) 1.90 60.58779 1.41221 8 20 0 3 3 2 0.15 9(9) 1.90 60.58779 1.41221 8 20 0 3 3 2 0.15 10(1) 1.80 61.24507 0.75493 8 19 0 4 0 2 0.15 11(2) 1.80 61.24507 0.75493 8 19 0 4 0 2 0.15 12(1) 1.70 61.24507 0.75493 8 19 0 4 0 2 0.15 13(2) 1.70 61.24507 0.75493 8 19 0 4 0 2 0.15 14(1) 1.60 61.24507 0.75493 8 19 0 4 0 2 0.15 15(2) 1.60 61.24507 0.75493 8 19 0 4 0 2 0.15 16(1) 1.50 61.24507 0.75493 8 19 0 4 0 2 0.15 17(2) 1.50 61.24507 0.75493 8 19 0 4 0 2 0.15 18(1) 1.80 61.24507 0.75493 8 19 0 4 0 2 0.15 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99495 ( 99.968% of 16) Valence Lewis 45.25012 ( 98.370% of 46) ================== ============================ Total Lewis 61.24507 ( 98.782% of 62) ----------------------------------------------------- Valence non-Lewis 0.62303 ( 1.005% of 62) Rydberg non-Lewis 0.13190 ( 0.213% of 62) ================== ============================ Total non-Lewis 0.75493 ( 1.218% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98751) BD ( 1) C 1 - C 2 ( 47.71%) 0.6907* C 1 s( 40.28%)p 1.48( 59.66%)d 0.00( 0.06%) 0.0001 0.6335 -0.0379 -0.2804 0.0365 0.5966 0.0035 0.4009 -0.0032 -0.0159 -0.0079 0.0151 -0.0059 0.0003 ( 52.29%) 0.7231* C 2 s( 25.76%)p 2.88( 74.18%)d 0.00( 0.06%) 0.0002 0.5075 0.0032 0.2843 0.0225 -0.6677 0.0004 -0.4632 0.0051 -0.0116 -0.0048 0.0167 -0.0112 -0.0013 2. (1.99249) BD ( 1) C 1 - O 17 ( 29.80%) 0.5459* C 1 s( 26.63%)p 2.74( 73.04%)d 0.01( 0.33%) -0.0001 0.5159 0.0094 -0.4425 0.0056 -0.7282 -0.0491 -0.0384 -0.0184 0.0482 0.0052 -0.0038 -0.0155 -0.0270 ( 70.20%) 0.8378* O 17 s( 33.00%)p 2.03( 66.93%)d 0.00( 0.07%) -0.0001 0.5745 0.0017 0.4259 0.0095 0.6978 0.0008 0.0287 -0.0045 0.0140 0.0026 0.0067 -0.0175 -0.0122 3. (1.99499) BD ( 1) C 1 - O 18 ( 32.97%) 0.5742* C 1 s( 32.96%)p 2.03( 66.86%)d 0.01( 0.19%) 0.0002 -0.5714 -0.0549 -0.7064 -0.0490 0.0010 0.0124 0.4071 0.0360 0.0030 0.0312 0.0015 -0.0300 0.0025 ( 67.03%) 0.8187* O 18 s( 44.07%)p 1.27( 55.84%)d 0.00( 0.09%) -0.0000 -0.6636 -0.0174 0.6539 0.0158 0.0287 0.0018 -0.3602 -0.0087 -0.0012 0.0209 0.0022 -0.0206 0.0033 4. (1.99028) BD ( 2) C 1 - O 18 ( 31.66%) 0.5627* C 1 s( 0.01%)p 1.00( 99.43%)d 0.01( 0.56%) -0.0000 0.0008 0.0074 0.4688 -0.0213 -0.3274 0.0116 0.8160 -0.0283 -0.0202 0.0369 0.0143 0.0327 -0.0510 ( 68.34%) 0.8267* O 18 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) -0.0000 0.0017 -0.0001 0.4680 0.0041 -0.3258 -0.0027 0.8205 0.0064 0.0110 -0.0191 -0.0068 -0.0161 0.0276 5. (1.97554) BD ( 1) C 2 - C 4 ( 51.01%) 0.7142* C 2 s( 28.37%)p 2.52( 71.59%)d 0.00( 0.04%) 0.0001 0.5326 0.0081 -0.7233 0.0016 0.3109 0.0260 -0.3086 0.0105 -0.0079 0.0125 -0.0013 0.0119 -0.0032 ( 48.99%) 0.6999* C 4 s( 26.85%)p 2.72( 73.09%)d 0.00( 0.05%) 0.0003 0.5181 0.0090 0.7193 0.0115 -0.3499 0.0203 0.3005 0.0155 -0.0147 0.0118 -0.0046 0.0093 -0.0077 6. (1.97554) BD ( 1) C 2 - H 7 ( 63.12%) 0.7945* C 2 s( 23.44%)p 3.26( 76.53%)d 0.00( 0.02%) -0.0002 0.4842 -0.0005 0.6166 -0.0050 0.6202 -0.0095 0.0145 0.0122 0.0136 -0.0001 0.0002 0.0028 -0.0071 ( 36.88%) 0.6073* H 7 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0023 -0.0243 -0.0210 0.0002 7. (1.96703) BD ( 1) C 2 - H 11 ( 62.01%) 0.7875* C 2 s( 22.33%)p 3.48( 77.64%)d 0.00( 0.03%) -0.0002 0.4725 -0.0070 -0.1208 0.0179 -0.2679 0.0191 0.8302 0.0085 0.0006 -0.0038 -0.0128 -0.0037 0.0106 ( 37.99%) 0.6163* H 11 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0020 0.0025 0.0067 -0.0310 8. (1.98761) BD ( 1) C 3 - C 5 ( 49.75%) 0.7053* C 3 s( 30.89%)p 2.24( 69.06%)d 0.00( 0.04%) 0.0002 0.5558 0.0028 -0.5732 -0.0229 0.4081 -0.0202 -0.4411 0.0037 -0.0125 0.0129 -0.0101 0.0030 -0.0013 ( 50.25%) 0.7089* C 5 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.05%) 0.0002 0.5189 0.0114 0.6207 -0.0045 -0.4065 -0.0220 0.4231 0.0049 -0.0122 0.0146 -0.0098 0.0064 -0.0033 9. (1.98589) BD ( 1) C 3 - H 9 ( 60.23%) 0.7761* C 3 s( 24.90%)p 3.01( 75.06%)d 0.00( 0.04%) -0.0000 0.4987 -0.0188 0.1002 -0.0063 0.3218 -0.0315 0.7974 0.0096 0.0022 0.0049 0.0114 -0.0039 0.0139 ( 39.77%) 0.6306* H 9 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0047 -0.0023 -0.0095 -0.0300 10. (1.98222) BD ( 1) C 3 - H 12 ( 61.57%) 0.7847* C 3 s( 24.57%)p 3.07( 75.39%)d 0.00( 0.04%) 0.0002 -0.4957 -0.0025 0.1681 -0.0236 0.8496 -0.0152 -0.0549 -0.0050 -0.0049 -0.0016 0.0018 0.0169 0.0072 ( 38.43%) 0.6199* H 12 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0025 -0.0059 -0.0313 0.0025 11. (1.98903) BD ( 1) C 3 - O 17 ( 30.84%) 0.5553* C 3 s( 19.60%)p 4.09( 80.09%)d 0.02( 0.31%) 0.0000 0.4419 0.0273 0.7927 0.0334 0.0744 -0.0341 -0.4056 -0.0170 0.0096 -0.0381 -0.0041 0.0372 -0.0121 ( 69.16%) 0.8316* O 17 s( 30.24%)p 2.30( 69.69%)d 0.00( 0.07%) -0.0002 0.5499 0.0021 -0.7343 -0.0010 -0.0203 -0.0155 0.3964 -0.0020 -0.0088 -0.0195 0.0068 0.0126 -0.0029 12. (1.98488) BD ( 1) C 4 - C 6 ( 50.25%) 0.7088* C 4 s( 28.31%)p 2.53( 71.65%)d 0.00( 0.04%) 0.0002 0.5320 0.0065 -0.4150 -0.0147 -0.5168 0.0204 -0.5258 -0.0124 0.0097 0.0107 0.0138 -0.0035 0.0005 ( 49.75%) 0.7054* C 6 s( 27.71%)p 2.61( 72.24%)d 0.00( 0.04%) 0.0002 0.5264 0.0077 0.4199 -0.0077 0.4875 0.0292 0.5545 -0.0100 0.0103 0.0131 0.0124 -0.0013 0.0039 13. (1.98097) BD ( 1) C 4 - H 8 ( 61.52%) 0.7843* C 4 s( 22.44%)p 3.45( 77.53%)d 0.00( 0.03%) -0.0001 0.4737 -0.0078 -0.5192 0.0036 0.2159 0.0174 0.6773 -0.0078 -0.0033 -0.0142 0.0061 0.0042 0.0070 ( 38.48%) 0.6203* H 8 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0033 0.0186 -0.0094 -0.0233 14. (1.97849) BD ( 1) C 4 - H 13 ( 62.05%) 0.7877* C 4 s( 22.32%)p 3.48( 77.64%)d 0.00( 0.03%) -0.0001 0.4725 -0.0050 0.1989 -0.0119 0.7502 -0.0005 -0.4167 0.0133 0.0059 -0.0040 -0.0127 -0.0100 -0.0018 ( 37.95%) 0.6160* H 13 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0024 -0.0065 -0.0272 0.0141 15. (1.98253) BD ( 1) C 5 - C 6 ( 50.29%) 0.7091* C 5 s( 28.25%)p 2.54( 71.71%)d 0.00( 0.04%) 0.0003 0.5315 0.0071 0.2554 -0.0200 0.7447 0.0020 -0.3109 -0.0170 0.0108 -0.0032 -0.0104 -0.0102 -0.0082 ( 49.71%) 0.7051* C 6 s( 27.62%)p 2.62( 72.33%)d 0.00( 0.05%) 0.0003 0.5255 0.0078 -0.2487 -0.0258 -0.7387 -0.0074 0.3387 -0.0173 0.0091 -0.0028 -0.0138 -0.0128 -0.0045 16. (1.97362) BD ( 1) C 5 - H 10 ( 61.51%) 0.7843* C 5 s( 22.16%)p 3.51( 77.81%)d 0.00( 0.03%) 0.0001 -0.4706 0.0091 0.6825 0.0086 -0.1250 0.0104 -0.5443 0.0152 0.0023 0.0155 -0.0019 -0.0079 -0.0038 ( 38.49%) 0.6204* H 10 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0029 -0.0253 0.0048 0.0180 17. (1.97890) BD ( 1) C 5 - H 14 ( 61.88%) 0.7866* C 5 s( 22.60%)p 3.42( 77.37%)d 0.00( 0.03%) 0.0001 -0.4754 0.0059 0.2877 0.0103 0.5132 -0.0067 0.6536 -0.0135 -0.0052 -0.0065 -0.0138 0.0033 -0.0057 ( 38.12%) 0.6174* H 14 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0032 -0.0109 -0.0181 -0.0232 18. (1.97665) BD ( 1) C 6 - H 15 ( 62.08%) 0.7879* C 6 s( 22.52%)p 3.44( 77.45%)d 0.00( 0.03%) 0.0001 -0.4746 0.0014 0.7026 -0.0164 -0.4357 0.0067 0.3009 0.0090 0.0121 -0.0081 0.0049 -0.0062 0.0055 ( 37.92%) 0.6158* H 15 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0023 -0.0243 0.0154 -0.0119 19. (1.97617) BD ( 1) C 6 - H 16 ( 61.82%) 0.7862* C 6 s( 22.05%)p 3.53( 77.92%)d 0.00( 0.04%) 0.0001 -0.4694 0.0115 -0.5165 0.0194 0.1593 -0.0116 0.6974 0.0135 0.0047 0.0150 -0.0046 -0.0063 -0.0068 ( 38.18%) 0.6179* H 16 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0038 0.0168 -0.0054 -0.0261 20. (1.99928) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0001 0.0000 -0.0001 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 21. (1.99919) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0001 -0.0000 0.0001 -0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 22. (1.99917) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 23. (1.99928) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0002 -0.0000 0.0003 -0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 24. (1.99926) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0003 0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 25. (1.99927) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 26. (1.99972) CR ( 1) O 17 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 27. (1.99977) CR ( 1) O 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 -0.0000 0.0003 -0.0000 0.0001 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 28. (1.95897) LP ( 1) O 17 s( 36.72%)p 1.72( 63.24%)d 0.00( 0.04%) -0.0002 0.6060 0.0015 0.2555 0.0000 -0.6382 0.0024 -0.3997 0.0003 0.0103 0.0046 -0.0134 0.0103 0.0020 29. (1.80886) LP ( 2) O 17 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) -0.0000 0.0094 0.0033 0.4616 -0.0030 -0.3234 -0.0000 0.8256 -0.0002 0.0121 0.0011 0.0149 0.0051 0.0160 30. (1.97386) LP ( 1) O 18 s( 55.90%)p 0.79( 44.08%)d 0.00( 0.02%) -0.0005 0.7476 -0.0103 0.5765 -0.0037 0.0026 -0.0023 -0.3294 0.0010 -0.0009 0.0102 -0.0007 -0.0077 0.0026 31. (1.84811) LP ( 2) O 18 s( 0.04%)p99.99( 99.87%)d 2.73( 0.10%) -0.0001 0.0187 0.0010 0.1400 -0.0017 0.9444 -0.0097 0.2951 -0.0024 -0.0255 -0.0062 0.0144 -0.0031 0.0074 32. (0.02056) RY*( 1) C 1 s( 20.16%)p 3.95( 79.66%)d 0.01( 0.17%) -0.0000 -0.0651 0.4443 -0.0407 0.7187 0.0130 -0.1623 0.0294 -0.5011 0.0078 0.0252 -0.0032 -0.0306 0.0099 33. (0.01263) RY*( 2) C 1 s( 0.20%)p99.99( 54.13%)d99.99( 45.67%) -0.0000 -0.0174 0.0414 0.0194 -0.2787 0.0655 -0.6625 0.0144 -0.1407 0.5679 0.0622 -0.3047 0.0996 -0.1658 34. (0.00625) RY*( 3) C 1 s( 0.11%)p24.88( 2.84%)d99.99( 97.04%) 0.0000 0.0010 0.0338 -0.0352 -0.0654 0.0280 0.0846 -0.0581 -0.1077 -0.0247 0.5534 0.4193 0.5280 -0.4571 35. (0.00361) RY*( 4) C 1 s( 1.46%)p25.25( 36.95%)d42.10( 61.59%) 0.0000 -0.0049 0.1209 -0.0238 -0.2345 -0.0074 -0.5542 0.0046 -0.0818 -0.5999 -0.2452 0.2590 0.2663 0.2405 36. (0.00304) RY*( 5) C 1 s( 23.44%)p 2.40( 56.27%)d 0.87( 20.28%) -0.0000 0.0168 0.4839 -0.0468 -0.4813 0.0218 0.4034 -0.0031 -0.4071 -0.1299 -0.1804 -0.3505 0.0870 -0.1517 37. (0.00229) RY*( 6) C 1 s( 14.08%)p 2.19( 30.84%)d 3.91( 55.08%) -0.0000 -0.0012 0.3752 -0.0257 0.1758 -0.0080 0.1126 0.0365 0.5126 0.2436 -0.2241 -0.1072 0.6150 0.2271 38. (0.00100) RY*( 7) C 1 s( 35.85%)p 0.34( 12.09%)d 1.45( 52.06%) -0.0000 0.0140 0.5986 0.0094 -0.2331 0.0237 -0.0501 0.0158 0.2513 0.1898 0.1798 0.4718 -0.4667 0.1089 39. (0.00021) RY*( 8) C 1 s( 3.24%)p 7.68( 24.87%)d22.22( 71.90%) -0.0000 -0.0091 0.1797 -0.0055 0.1595 0.0110 -0.1829 -0.0073 0.4354 -0.3275 -0.1347 -0.2324 -0.1812 -0.7119 40. (0.00005) RY*( 9) C 1 s( 1.59%)p 2.11( 3.35%)d59.85( 95.06%) 41. (0.00329) RY*( 1) C 2 s( 0.16%)p99.99( 93.80%)d37.69( 6.04%) 0.0000 -0.0099 0.0388 0.0126 0.6856 0.0222 0.3918 -0.0068 -0.5601 -0.1090 0.0415 -0.1271 -0.1295 0.1179 42. (0.00251) RY*( 2) C 2 s( 7.75%)p10.91( 84.54%)d 1.00( 7.71%) -0.0000 0.0230 0.2774 -0.0177 0.0079 -0.0048 -0.7398 0.0082 -0.5455 0.1817 0.1164 0.0280 0.1590 0.0671 43. (0.00094) RY*( 3) C 2 s( 27.12%)p 1.12( 30.42%)d 1.57( 42.46%) 0.0000 -0.0123 0.5206 -0.0011 0.4062 0.0090 -0.1702 0.0105 0.3317 -0.3855 -0.3584 0.0640 0.2356 -0.2967 44. (0.00048) RY*( 4) C 2 s( 39.16%)p 0.84( 32.94%)d 0.71( 27.90%) -0.0000 0.0054 0.6258 0.0139 -0.4750 -0.0093 0.2656 0.0022 -0.1814 -0.1975 0.1499 -0.3952 -0.2274 -0.0983 45. (0.00029) RY*( 5) C 2 s( 2.53%)p 9.75( 24.69%)d28.74( 72.78%) -0.0000 0.0036 0.1591 0.0079 -0.2540 -0.0055 0.3530 -0.0018 -0.2401 0.1856 -0.5031 0.2350 0.5398 0.3059 46. (0.00012) RY*( 6) C 2 s( 0.84%)p 4.66( 3.91%)d99.99( 95.26%) -0.0000 0.0041 0.0915 -0.0168 0.0137 0.0142 -0.1851 -0.0070 0.0639 0.1251 -0.5919 -0.0222 -0.6678 0.3743 47. (0.00007) RY*( 7) C 2 s( 1.38%)p 4.69( 6.48%)d66.60( 92.13%) 48. (0.00004) RY*( 8) C 2 s( 1.23%)p 2.42( 2.99%)d77.62( 95.77%) 49. (0.00002) RY*( 9) C 2 s( 19.92%)p 1.02( 20.29%)d 3.00( 59.79%) 50. (0.00404) RY*( 1) C 3 s( 6.15%)p13.03( 80.15%)d 2.23( 13.70%) 0.0000 0.0172 0.2474 -0.0036 0.5605 0.0472 0.6880 0.0091 0.1079 0.1884 -0.0228 -0.2025 -0.2390 -0.0539 51. (0.00375) RY*( 2) C 3 s( 0.19%)p99.99( 86.76%)d69.89( 13.05%) 0.0000 -0.0255 0.0349 -0.0409 0.6213 -0.0002 -0.5747 0.0062 -0.3868 0.2652 -0.0015 -0.1287 -0.0635 0.1991 52. (0.00200) RY*( 3) C 3 s( 27.92%)p 0.11( 3.10%)d 2.47( 68.98%) 0.0000 -0.0108 0.5283 -0.0213 0.1316 -0.0019 -0.1108 0.0278 -0.0122 -0.0484 0.3582 0.1162 0.4863 -0.5561 53. (0.00118) RY*( 4) C 3 s( 7.07%)p 9.88( 69.82%)d 3.27( 23.11%) 0.0000 0.0148 0.2654 0.0169 -0.2133 0.0012 0.2453 0.0062 -0.7696 -0.2990 0.2545 0.0301 -0.1951 0.1947 54. (0.00106) RY*( 5) C 3 s( 5.66%)p 1.54( 8.72%)d15.13( 85.62%) 0.0000 -0.0095 0.2377 -0.0288 0.2782 0.0015 -0.0650 0.0144 0.0674 -0.6722 -0.5845 0.2299 0.0548 0.0830 55. (0.00026) RY*( 6) C 3 s( 10.78%)p 1.54( 16.58%)d 6.74( 72.64%) 0.0000 -0.0020 0.3283 -0.0358 -0.3045 -0.0027 0.0780 0.0227 -0.2553 0.5183 -0.6348 -0.0251 0.2316 -0.0242 56. (0.00026) RY*( 7) C 3 s( 12.02%)p 0.71( 8.58%)d 6.61( 79.40%) -0.0000 0.0017 0.3467 0.0027 -0.0051 -0.0066 0.0371 -0.0116 0.2901 0.1729 0.2424 0.3889 0.2052 0.7156 57. (0.00003) RY*( 8) C 3 s( 25.38%)p 0.86( 21.80%)d 2.08( 52.82%) 58. (0.00003) RY*( 9) C 3 s( 4.87%)p 1.00( 4.89%)d18.53( 90.24%) 59. (0.00507) RY*( 1) C 4 s( 1.43%)p65.10( 93.22%)d 3.74( 5.35%) -0.0000 0.0086 0.1194 -0.0155 -0.4744 -0.0162 -0.4843 0.0161 0.6869 0.0650 0.0758 -0.1566 -0.1325 -0.0380 60. (0.00238) RY*( 2) C 4 s( 1.07%)p75.92( 81.58%)d16.14( 17.34%) -0.0000 0.0251 0.1006 0.0092 0.0850 -0.0091 -0.7641 0.0018 -0.4739 -0.1592 -0.2995 0.0849 -0.1906 -0.1219 61. (0.00112) RY*( 3) C 4 s( 6.67%)p10.42( 69.44%)d 3.59( 23.89%) 0.0000 -0.0055 0.2581 0.0080 -0.6764 0.0102 0.0732 0.0129 -0.4808 0.0087 0.2715 -0.1884 0.3217 -0.1618 62. (0.00068) RY*( 4) C 4 s( 29.92%)p 0.53( 15.98%)d 1.81( 54.10%) 0.0000 0.0017 0.5470 -0.0113 0.3603 0.0113 -0.0677 -0.0024 0.1584 0.3448 0.0140 0.1604 0.3988 -0.4870 63. (0.00040) RY*( 5) C 4 s( 34.44%)p 0.11( 3.62%)d 1.80( 61.94%) 0.0000 0.0013 0.5869 -0.0064 0.1722 0.0121 -0.0771 -0.0044 0.0190 -0.3192 0.3023 0.0590 0.0513 0.6481 64. (0.00014) RY*( 6) C 4 s( 3.02%)p 3.29( 9.93%)d28.83( 87.05%) -0.0000 -0.0037 0.1737 0.0254 -0.2771 0.0025 0.0982 0.0144 -0.1095 0.5983 -0.1717 0.5512 -0.3165 0.2812 65. (0.00002) RY*( 7) C 4 s( 0.11%)p58.98( 6.27%)d99.99( 93.63%) 66. (0.00002) RY*( 8) C 4 s( 2.50%)p 3.14( 7.86%)d35.80( 89.63%) 67. (0.00001) RY*( 9) C 4 s( 20.91%)p 0.58( 12.19%)d 3.20( 66.91%) 68. (0.00449) RY*( 1) C 5 s( 0.96%)p95.42( 91.90%)d 7.41( 7.13%) -0.0000 0.0097 0.0977 -0.0025 -0.1020 0.0180 0.5235 0.0227 0.7960 0.0751 0.2023 0.1504 -0.0442 0.0142 69. (0.00204) RY*( 2) C 5 s( 2.54%)p32.46( 82.36%)d 5.95( 15.10%) -0.0000 0.0214 0.1578 0.0033 0.8947 0.0048 0.1512 -0.0016 -0.0109 0.1876 -0.1522 0.2073 0.1608 -0.1544 70. (0.00121) RY*( 3) C 5 s( 16.48%)p 3.98( 65.61%)d 1.09( 17.91%) -0.0000 -0.0043 0.4059 -0.0179 0.0926 0.0091 -0.6702 -0.0098 0.4449 -0.1251 -0.0916 -0.1007 -0.2951 -0.2406 71. (0.00089) RY*( 4) C 5 s( 27.00%)p 1.09( 29.45%)d 1.61( 43.55%) 0.0000 0.0001 0.5196 -0.0138 -0.0158 -0.0114 0.4227 0.0029 -0.3395 -0.4195 0.1738 -0.1166 -0.3408 -0.3156 72. (0.00031) RY*( 5) C 5 s( 33.05%)p 0.00( 0.09%)d 2.02( 66.86%) 0.0000 -0.0016 0.5749 -0.0082 0.0054 -0.0010 0.0274 -0.0064 -0.0054 0.1283 -0.0282 -0.4219 0.3280 0.6047 73. (0.00011) RY*( 6) C 5 s( 0.02%)p99.99( 4.05%)d99.99( 95.93%) 0.0000 -0.0012 0.0144 0.0049 -0.0777 -0.0222 0.1634 0.0150 -0.0837 0.6792 -0.3319 -0.2443 -0.5713 -0.0411 74. (0.00008) RY*( 7) C 5 s( 10.08%)p 1.52( 15.35%)d 7.40( 74.57%) 75. (0.00002) RY*( 8) C 5 s( 5.72%)p 1.32( 7.58%)d15.16( 86.70%) 76. (0.00001) RY*( 9) C 5 s( 4.19%)p 0.89( 3.72%)d21.96( 92.09%) 77. (0.00454) RY*( 1) C 6 s( 3.49%)p25.91( 90.48%)d 1.73( 6.03%) -0.0000 0.0226 0.1855 0.0315 0.8344 -0.0164 -0.4523 0.0026 0.0524 -0.0969 0.1917 -0.1001 -0.0282 -0.0577 78. (0.00178) RY*( 2) C 6 s( 3.94%)p15.49( 61.02%)d 8.90( 35.04%) 0.0000 -0.0211 0.1973 0.0001 0.0254 0.0047 0.0474 -0.0127 -0.7792 0.3108 0.1109 0.1596 -0.2110 -0.4142 79. (0.00103) RY*( 3) C 6 s( 1.41%)p57.12( 80.32%)d12.99( 18.27%) 0.0000 0.0004 0.1186 -0.0082 0.3987 -0.0159 0.7857 -0.0066 0.1629 0.1860 -0.1477 -0.2983 0.0631 -0.1827 80. (0.00055) RY*( 4) C 6 s( 46.58%)p 0.32( 14.96%)d 0.83( 38.45%) 0.0000 0.0056 0.6825 -0.0047 -0.1128 0.0056 -0.0156 -0.0158 0.3692 0.0822 -0.1753 0.3061 -0.5033 0.0113 81. (0.00032) RY*( 5) C 6 s( 9.93%)p 1.74( 17.30%)d 7.33( 72.78%) -0.0000 0.0027 0.3151 0.0067 -0.1969 0.0164 -0.3507 -0.0034 0.1044 0.5365 -0.2035 -0.3808 0.4828 -0.1429 82. (0.00017) RY*( 6) C 6 s( 3.19%)p 1.45( 4.64%)d28.85( 92.17%) 0.0000 0.0007 0.1787 -0.0132 0.1098 -0.0242 0.1771 -0.0047 0.0464 0.1826 0.3321 0.6474 0.5591 0.2154 83. (0.00004) RY*( 7) C 6 s( 4.25%)p 2.64( 11.19%)d19.92( 84.56%) 84. (0.00002) RY*( 8) C 6 s( 21.93%)p 0.72( 15.81%)d 2.84( 62.25%) 85. (0.00002) RY*( 9) C 6 s( 5.37%)p 0.81( 4.35%)d16.81( 90.28%) 86. (0.00239) RY*( 1) H 7 s( 99.65%)p 0.00( 0.35%) 0.0041 0.9982 0.0425 0.0399 0.0117 87. (0.00018) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0063 -0.0012 0.5724 -0.3668 -0.7333 88. (0.00011) RY*( 3) H 7 s( 0.01%)p99.99( 99.99%) -0.0073 0.0077 0.3256 -0.7192 0.6138 89. (0.00004) RY*( 4) H 7 s( 0.44%)p99.99( 99.56%) 90. (0.00227) RY*( 1) H 8 s( 99.33%)p 0.01( 0.67%) 0.0057 0.9966 -0.0611 -0.0051 0.0539 91. (0.00017) RY*( 2) H 8 s( 0.16%)p99.99( 99.84%) -0.0054 0.0391 0.1568 0.8717 -0.4625 92. (0.00014) RY*( 3) H 8 s( 0.03%)p99.99( 99.97%) 0.0010 0.0169 0.7850 0.1735 0.5944 93. (0.00004) RY*( 4) H 8 s( 0.58%)p99.99( 99.42%) 94. (0.00271) RY*( 1) H 9 s( 99.08%)p 0.01( 0.92%) 0.0059 0.9954 -0.0277 0.0902 0.0158 95. (0.00022) RY*( 2) H 9 s( 0.78%)p99.99( 99.22%) -0.0056 0.0880 0.0040 -0.9896 0.1133 96. (0.00015) RY*( 3) H 9 s( 0.04%)p99.99( 99.96%) 0.0136 0.0158 0.9305 0.0466 0.3627 97. (0.00002) RY*( 4) H 9 s( 0.19%)p99.99( 99.81%) 98. (0.00221) RY*( 1) H 10 s( 99.30%)p 0.01( 0.70%) 0.0055 0.9965 -0.0643 0.0019 0.0539 99. (0.00018) RY*( 2) H 10 s( 0.03%)p99.99( 99.97%) -0.0057 0.0155 -0.4053 -0.5202 -0.7515 100. (0.00015) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0026 0.0059 -0.2603 0.8539 -0.4506 101. (0.00004) RY*( 4) H 10 s( 0.77%)p99.99( 99.23%) 102. (0.00162) RY*( 1) H 11 s( 98.82%)p 0.01( 1.18%) 0.0043 0.9941 -0.0553 -0.0772 0.0531 103. (0.00021) RY*( 2) H 11 s( 0.84%)p99.99( 99.16%) -0.0059 0.0912 0.7893 0.6071 -0.0027 104. (0.00018) RY*( 3) H 11 s( 0.04%)p99.99( 99.96%) 0.0001 0.0206 -0.6060 0.7853 0.1248 105. (0.00004) RY*( 4) H 11 s( 0.41%)p99.99( 99.59%) 106. (0.00145) RY*( 1) H 12 s( 99.25%)p 0.01( 0.75%) 0.0041 0.9963 0.0533 -0.0597 0.0325 107. (0.00020) RY*( 2) H 12 s( 0.07%)p99.99( 99.93%) 0.0078 0.0254 -0.2205 -0.2808 -0.9337 108. (0.00010) RY*( 3) H 12 s( 0.64%)p99.99( 99.36%) -0.0144 0.0787 -0.7856 0.6135 0.0030 109. (0.00003) RY*( 4) H 12 s( 0.14%)p99.99( 99.86%) 110. (0.00196) RY*( 1) H 13 s( 99.16%)p 0.01( 0.84%) 0.0050 0.9958 -0.0138 0.0649 -0.0636 111. (0.00019) RY*( 2) H 13 s( 0.03%)p99.99( 99.97%) -0.0045 0.0167 -0.5706 0.3506 0.7425 112. (0.00013) RY*( 3) H 13 s( 0.12%)p99.99( 99.88%) 0.0026 0.0345 0.8189 0.1782 0.5444 113. (0.00004) RY*( 4) H 13 s( 0.79%)p99.99( 99.21%) 114. (0.00239) RY*( 1) H 14 s( 99.41%)p 0.01( 0.59%) 0.0053 0.9970 -0.0554 -0.0217 -0.0482 115. (0.00019) RY*( 2) H 14 s( 0.04%)p99.99( 99.96%) 0.0066 0.0184 0.8424 -0.2744 -0.4633 116. (0.00011) RY*( 3) H 14 s( 0.01%)p99.99( 99.99%) 0.0013 0.0119 0.0435 -0.8227 0.5667 117. (0.00004) RY*( 4) H 14 s( 0.63%)p99.99( 99.37%) 118. (0.00183) RY*( 1) H 15 s( 99.49%)p 0.01( 0.51%) 0.0045 0.9974 -0.0624 0.0281 -0.0200 119. (0.00019) RY*( 2) H 15 s( 0.04%)p99.99( 99.96%) -0.0047 0.0191 0.4952 -0.1830 -0.8490 120. (0.00013) RY*( 3) H 15 s( 0.01%)p 1.00( 99.99%) 0.0005 0.0078 0.4854 0.8690 0.0960 121. (0.00004) RY*( 4) H 15 s( 0.56%)p99.99( 99.44%) 122. (0.00237) RY*( 1) H 16 s( 99.19%)p 0.01( 0.81%) 0.0058 0.9959 0.0792 -0.0384 -0.0191 123. (0.00018) RY*( 2) H 16 s( 0.50%)p99.99( 99.50%) -0.0041 0.0707 -0.7080 0.5737 -0.4058 124. (0.00011) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 0.0019 0.0056 -0.5249 -0.8171 -0.2385 125. (0.00004) RY*( 4) H 16 s( 0.41%)p99.99( 99.59%) 126. (0.00228) RY*( 1) O 17 s( 10.04%)p 8.74( 87.77%)d 0.22( 2.19%) 0.0000 0.0061 0.3168 -0.0030 -0.6657 0.0046 0.5781 0.0008 -0.3166 -0.1205 0.0424 0.0509 0.0437 -0.0335 127. (0.00203) RY*( 2) O 17 s( 3.42%)p26.21( 89.56%)d 2.05( 7.02%) -0.0000 -0.0095 0.1846 0.0041 0.0232 -0.0014 -0.4910 -0.0019 -0.8087 0.1564 0.0105 -0.1229 0.1152 -0.1314 128. (0.00137) RY*( 3) O 17 s( 79.83%)p 0.17( 13.60%)d 0.08( 6.57%) -0.0000 -0.0053 0.8935 0.0031 0.1779 0.0047 -0.0946 -0.0037 0.3088 0.0690 -0.1644 -0.0698 0.1690 0.0225 129. (0.00033) RY*( 4) O 17 s( 0.08%)p99.99( 64.65%)d99.99( 35.27%) -0.0000 -0.0019 0.0281 -0.0067 -0.5845 -0.0035 -0.4365 0.0012 0.3380 0.3814 0.2616 -0.0147 -0.2677 -0.2587 130. (0.00016) RY*( 5) O 17 s( 0.01%)p99.99( 2.36%)d99.99( 97.62%) -0.0000 -0.0012 0.0118 -0.0081 -0.0221 -0.0041 0.1175 0.0030 -0.0962 0.3138 -0.4702 -0.4101 -0.5998 0.3587 131. (0.00008) RY*( 6) O 17 s( 0.65%)p56.16( 36.71%)d95.83( 62.64%) 132. (0.00003) RY*( 7) O 17 s( 5.89%)p 0.74( 4.38%)d15.22( 89.73%) 133. (0.00001) RY*( 8) O 17 s( 0.01%)p 1.00( 0.32%)d99.99( 99.67%) 134. (0.00001) RY*( 9) O 17 s( 0.09%)p 9.61( 0.88%)d99.99( 99.03%) 135. (0.00215) RY*( 1) O 18 s( 0.32%)p99.99( 98.71%)d 3.09( 0.98%) 0.0000 0.0027 0.0562 0.0023 0.0932 0.0065 0.9576 0.0019 0.2475 -0.0777 -0.0082 0.0492 -0.0272 0.0229 136. (0.00063) RY*( 2) O 18 s( 1.66%)p58.12( 96.44%)d 1.14( 1.90%) 0.0000 0.0001 0.1288 -0.0035 0.4919 0.0041 -0.2642 -0.0107 0.8078 -0.0067 -0.0652 -0.0811 -0.0860 0.0266 137. (0.00032) RY*( 3) O 18 s( 95.72%)p 0.03( 3.10%)d 0.01( 1.18%) 0.0000 -0.0049 0.9784 0.0171 -0.1621 -0.0012 -0.0261 -0.0079 -0.0607 0.0413 0.0396 0.0622 -0.0558 -0.0395 138. (0.00014) RY*( 4) O 18 s( 0.82%)p99.99( 94.05%)d 6.24( 5.13%) -0.0000 0.0162 0.0892 -0.0129 0.8274 -0.0031 0.0315 0.0073 -0.5047 -0.0556 0.1174 0.1033 -0.1540 0.0014 139. (0.00004) RY*( 5) O 18 s( 1.19%)p 3.29( 3.93%)d79.42( 94.87%) 140. (0.00000) RY*( 6) O 18 s( 0.01%)p99.99( 1.17%)d99.99( 98.82%) 141. (0.00000) RY*( 7) O 18 s( 0.16%)p 7.96( 1.30%)d99.99( 98.54%) 142. (0.00000) RY*( 8) O 18 s( 0.04%)p36.25( 1.38%)d99.99( 98.58%) 143. (0.00000) RY*( 9) O 18 s( 0.07%)p 4.13( 0.29%)d99.99( 99.64%) 144. (0.06508) BD*( 1) C 1 - C 2 ( 52.29%) 0.7231* C 1 s( 40.28%)p 1.48( 59.66%)d 0.00( 0.06%) 0.0001 0.6335 -0.0379 -0.2804 0.0365 0.5966 0.0035 0.4009 -0.0032 -0.0159 -0.0079 0.0151 -0.0059 0.0003 ( 47.71%) -0.6907* C 2 s( 25.76%)p 2.88( 74.18%)d 0.00( 0.06%) 0.0002 0.5075 0.0032 0.2843 0.0225 -0.6677 0.0004 -0.4632 0.0051 -0.0116 -0.0048 0.0167 -0.0112 -0.0013 145. (0.10947) BD*( 1) C 1 - O 17 ( 70.20%) 0.8378* C 1 s( 26.63%)p 2.74( 73.04%)d 0.01( 0.33%) -0.0001 0.5159 0.0094 -0.4425 0.0056 -0.7282 -0.0491 -0.0384 -0.0184 0.0482 0.0052 -0.0038 -0.0155 -0.0270 ( 29.80%) -0.5459* O 17 s( 33.00%)p 2.03( 66.93%)d 0.00( 0.07%) -0.0001 0.5745 0.0017 0.4259 0.0095 0.6978 0.0008 0.0287 -0.0045 0.0140 0.0026 0.0067 -0.0175 -0.0122 146. (0.01843) BD*( 1) C 1 - O 18 ( 67.03%) 0.8187* C 1 s( 32.96%)p 2.03( 66.86%)d 0.01( 0.19%) 0.0002 -0.5714 -0.0549 -0.7064 -0.0490 0.0010 0.0124 0.4071 0.0360 0.0030 0.0312 0.0015 -0.0300 0.0025 ( 32.97%) -0.5742* O 18 s( 44.07%)p 1.27( 55.84%)d 0.00( 0.09%) -0.0000 -0.6636 -0.0174 0.6539 0.0158 0.0287 0.0018 -0.3602 -0.0087 -0.0012 0.0209 0.0022 -0.0206 0.0033 147. (0.19195) BD*( 2) C 1 - O 18 ( 68.34%) 0.8267* C 1 s( 0.01%)p 1.00( 99.43%)d 0.01( 0.56%) -0.0000 0.0008 0.0074 0.4688 -0.0213 -0.3274 0.0116 0.8160 -0.0283 -0.0202 0.0369 0.0143 0.0327 -0.0510 ( 31.66%) -0.5627* O 18 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) -0.0000 0.0017 -0.0001 0.4680 0.0041 -0.3258 -0.0027 0.8205 0.0064 0.0110 -0.0191 -0.0068 -0.0161 0.0276 148. (0.01631) BD*( 1) C 2 - C 4 ( 48.99%) 0.6999* C 2 s( 28.37%)p 2.52( 71.59%)d 0.00( 0.04%) -0.0001 -0.5326 -0.0081 0.7233 -0.0016 -0.3109 -0.0260 0.3086 -0.0105 0.0079 -0.0125 0.0013 -0.0119 0.0032 ( 51.01%) -0.7142* C 4 s( 26.85%)p 2.72( 73.09%)d 0.00( 0.05%) -0.0003 -0.5181 -0.0090 -0.7193 -0.0115 0.3499 -0.0203 -0.3005 -0.0155 0.0147 -0.0118 0.0046 -0.0093 0.0077 149. (0.00927) BD*( 1) C 2 - H 7 ( 36.88%) 0.6073* C 2 s( 23.44%)p 3.26( 76.53%)d 0.00( 0.02%) 0.0002 -0.4842 0.0005 -0.6166 0.0050 -0.6202 0.0095 -0.0145 -0.0122 -0.0136 0.0001 -0.0002 -0.0028 0.0071 ( 63.12%) -0.7945* H 7 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0023 0.0243 0.0210 -0.0002 150. (0.01260) BD*( 1) C 2 - H 11 ( 37.99%) 0.6163* C 2 s( 22.33%)p 3.48( 77.64%)d 0.00( 0.03%) 0.0002 -0.4725 0.0070 0.1208 -0.0179 0.2679 -0.0191 -0.8302 -0.0085 -0.0006 0.0038 0.0128 0.0037 -0.0106 ( 62.01%) -0.7875* H 11 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0020 -0.0025 -0.0067 0.0310 151. (0.02391) BD*( 1) C 3 - C 5 ( 50.25%) 0.7089* C 3 s( 30.89%)p 2.24( 69.06%)d 0.00( 0.04%) 0.0002 0.5558 0.0028 -0.5732 -0.0229 0.4081 -0.0202 -0.4411 0.0037 -0.0125 0.0129 -0.0101 0.0030 -0.0013 ( 49.75%) -0.7053* C 5 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.05%) 0.0002 0.5189 0.0114 0.6207 -0.0045 -0.4065 -0.0220 0.4231 0.0049 -0.0122 0.0146 -0.0098 0.0064 -0.0033 152. (0.02277) BD*( 1) C 3 - H 9 ( 39.77%) 0.6306* C 3 s( 24.90%)p 3.01( 75.06%)d 0.00( 0.04%) 0.0000 -0.4987 0.0188 -0.1002 0.0063 -0.3218 0.0315 -0.7974 -0.0096 -0.0022 -0.0049 -0.0114 0.0039 -0.0139 ( 60.23%) -0.7761* H 9 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0047 0.0023 0.0095 0.0300 153. (0.01294) BD*( 1) C 3 - H 12 ( 38.43%) 0.6199* C 3 s( 24.57%)p 3.07( 75.39%)d 0.00( 0.04%) -0.0002 0.4957 0.0025 -0.1681 0.0236 -0.8496 0.0152 0.0549 0.0050 0.0049 0.0016 -0.0018 -0.0169 -0.0072 ( 61.57%) -0.7847* H 12 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0025 0.0059 0.0313 -0.0025 154. (0.02941) BD*( 1) C 3 - O 17 ( 69.16%) 0.8316* C 3 s( 19.60%)p 4.09( 80.09%)d 0.02( 0.31%) 0.0000 0.4419 0.0273 0.7927 0.0334 0.0744 -0.0341 -0.4056 -0.0170 0.0096 -0.0381 -0.0041 0.0372 -0.0121 ( 30.84%) -0.5553* O 17 s( 30.24%)p 2.30( 69.69%)d 0.00( 0.07%) -0.0002 0.5499 0.0021 -0.7343 -0.0010 -0.0203 -0.0155 0.3964 -0.0020 -0.0088 -0.0195 0.0068 0.0126 -0.0029 155. (0.01561) BD*( 1) C 4 - C 6 ( 49.75%) 0.7054* C 4 s( 28.31%)p 2.53( 71.65%)d 0.00( 0.04%) -0.0002 -0.5320 -0.0065 0.4150 0.0147 0.5168 -0.0204 0.5258 0.0124 -0.0097 -0.0107 -0.0138 0.0035 -0.0005 ( 50.25%) -0.7088* C 6 s( 27.71%)p 2.61( 72.24%)d 0.00( 0.04%) -0.0002 -0.5264 -0.0077 -0.4199 0.0077 -0.4875 -0.0292 -0.5545 0.0100 -0.0103 -0.0131 -0.0124 0.0013 -0.0039 156. (0.01397) BD*( 1) C 4 - H 8 ( 38.48%) 0.6203* C 4 s( 22.44%)p 3.45( 77.53%)d 0.00( 0.03%) 0.0001 -0.4737 0.0078 0.5192 -0.0036 -0.2159 -0.0174 -0.6773 0.0078 0.0033 0.0142 -0.0061 -0.0042 -0.0070 ( 61.52%) -0.7843* H 8 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0033 -0.0186 0.0094 0.0233 157. (0.01095) BD*( 1) C 4 - H 13 ( 37.95%) 0.6160* C 4 s( 22.32%)p 3.48( 77.64%)d 0.00( 0.03%) 0.0001 -0.4725 0.0050 -0.1989 0.0119 -0.7502 0.0005 0.4167 -0.0133 -0.0059 0.0040 0.0127 0.0100 0.0018 ( 62.05%) -0.7877* H 13 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0024 0.0065 0.0272 -0.0141 158. (0.01675) BD*( 1) C 5 - C 6 ( 49.71%) 0.7051* C 5 s( 28.25%)p 2.54( 71.71%)d 0.00( 0.04%) -0.0003 -0.5315 -0.0071 -0.2554 0.0200 -0.7447 -0.0020 0.3109 0.0170 -0.0108 0.0032 0.0104 0.0102 0.0082 ( 50.29%) -0.7091* C 6 s( 27.62%)p 2.62( 72.33%)d 0.00( 0.05%) -0.0003 -0.5255 -0.0078 0.2487 0.0258 0.7387 0.0074 -0.3387 0.0173 -0.0091 0.0028 0.0138 0.0128 0.0045 159. (0.01342) BD*( 1) C 5 - H 10 ( 38.49%) 0.6204* C 5 s( 22.16%)p 3.51( 77.81%)d 0.00( 0.03%) -0.0001 0.4706 -0.0091 -0.6825 -0.0086 0.1250 -0.0104 0.5443 -0.0152 -0.0023 -0.0155 0.0019 0.0079 0.0038 ( 61.51%) -0.7843* H 10 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0029 0.0253 -0.0048 -0.0180 160. (0.01313) BD*( 1) C 5 - H 14 ( 38.12%) 0.6174* C 5 s( 22.60%)p 3.42( 77.37%)d 0.00( 0.03%) -0.0001 0.4754 -0.0059 -0.2877 -0.0103 -0.5132 0.0067 -0.6536 0.0135 0.0052 0.0065 0.0138 -0.0033 0.0057 ( 61.88%) -0.7866* H 14 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0032 0.0109 0.0181 0.0232 161. (0.01107) BD*( 1) C 6 - H 15 ( 37.92%) 0.6158* C 6 s( 22.52%)p 3.44( 77.45%)d 0.00( 0.03%) -0.0001 0.4746 -0.0014 -0.7026 0.0164 0.4357 -0.0067 -0.3009 -0.0090 -0.0121 0.0081 -0.0049 0.0062 -0.0055 ( 62.08%) -0.7879* H 15 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0023 0.0243 -0.0154 0.0119 162. (0.01598) BD*( 1) C 6 - H 16 ( 38.18%) 0.6179* C 6 s( 22.05%)p 3.53( 77.92%)d 0.00( 0.04%) -0.0001 0.4694 -0.0115 0.5165 -0.0194 -0.1593 0.0116 -0.6974 -0.0135 -0.0047 -0.0150 0.0046 0.0063 0.0068 ( 61.82%) -0.7862* H 16 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0038 -0.0168 0.0054 0.0261 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 58.2 115.5 58.5 112.1 2.9 -- -- -- 2. BD ( 1) C 1 - O 17 91.5 237.5 93.6 240.7 3.9 -- -- -- 3. BD ( 1) C 1 - O 18 119.3 1.6 120.4 359.0 2.6 -- -- -- 4. BD ( 2) C 1 - O 18 119.3 1.6 34.8 324.8 90.2 34.8 325.2 89.9 6. BD ( 1) C 2 - H 7 89.3 43.6 88.2 45.0 1.7 -- -- -- 7. BD ( 1) C 2 - H 11 19.2 247.4 17.8 247.5 1.4 -- -- -- 8. BD ( 1) C 3 - C 5 120.4 146.3 121.6 146.9 1.3 60.3 325.2 1.2 9. BD ( 1) C 3 - H 9 21.4 77.0 20.7 72.1 1.9 -- -- -- 10. BD ( 1) C 3 - H 12 85.8 258.2 86.0 260.2 2.0 -- -- -- 12. BD ( 1) C 4 - C 6 129.5 229.8 -- -- -- 50.5 51.4 1.3 15. BD ( 1) C 5 - C 6 112.4 71.1 112.7 72.5 1.4 68.0 249.8 1.2 16. BD ( 1) C 5 - H 10 51.5 170.1 52.9 170.6 1.5 -- -- -- 19. BD ( 1) C 6 - H 16 142.7 343.2 143.9 343.5 1.2 -- -- -- 28. LP ( 1) O 17 -- -- 120.2 291.9 -- -- -- -- 29. LP ( 2) O 17 -- -- 34.2 324.8 -- -- -- -- 30. LP ( 1) O 18 -- -- 119.8 0.0 -- -- -- -- 31. LP ( 2) O 18 -- -- 72.8 81.6 -- -- -- -- 145. BD*( 1) C 1 - O 17 91.5 237.5 93.6 240.7 3.9 -- -- -- 147. BD*( 2) C 1 - O 18 119.3 1.6 34.8 324.8 90.2 34.8 325.2 89.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 50. RY*( 1) C 3 0.66 1.85 0.031 1. BD ( 1) C 1 - C 2 / 60. RY*( 2) C 4 0.99 1.59 0.036 1. BD ( 1) C 1 - C 2 /127. RY*( 2) O 17 0.53 2.09 0.030 1. BD ( 1) C 1 - C 2 /135. RY*( 1) O 18 1.61 2.01 0.051 1. BD ( 1) C 1 - C 2 /146. BD*( 1) C 1 - O 18 0.97 1.45 0.033 1. BD ( 1) C 1 - C 2 /148. BD*( 1) C 2 - C 4 0.74 1.18 0.026 1. BD ( 1) C 1 - C 2 /154. BD*( 1) C 3 - O 17 0.72 1.09 0.025 1. BD ( 1) C 1 - C 2 /156. BD*( 1) C 4 - H 8 1.41 1.27 0.038 2. BD ( 1) C 1 - O 17 / 51. RY*( 2) C 3 1.34 1.80 0.044 2. BD ( 1) C 1 - O 17 / 54. RY*( 5) C 3 0.53 2.63 0.033 2. BD ( 1) C 1 - O 17 /149. BD*( 1) C 2 - H 7 0.95 1.54 0.034 2. BD ( 1) C 1 - O 17 /153. BD*( 1) C 3 - H 12 0.73 1.54 0.030 3. BD ( 1) C 1 - O 18 / 32. RY*( 1) C 1 1.79 1.80 0.051 3. BD ( 1) C 1 - O 18 /144. BD*( 1) C 1 - C 2 0.94 1.65 0.036 3. BD ( 1) C 1 - O 18 /154. BD*( 1) C 3 - O 17 2.22 1.53 0.052 4. BD ( 2) C 1 - O 18 /148. BD*( 1) C 2 - C 4 2.04 0.90 0.038 4. BD ( 2) C 1 - O 18 /150. BD*( 1) C 2 - H 11 1.84 0.98 0.038 5. BD ( 1) C 2 - C 4 / 36. RY*( 5) C 1 0.58 1.74 0.028 5. BD ( 1) C 2 - C 4 / 77. RY*( 1) C 6 0.64 1.73 0.030 5. BD ( 1) C 2 - C 4 /144. BD*( 1) C 1 - C 2 0.52 1.16 0.022 5. BD ( 1) C 2 - C 4 /146. BD*( 1) C 1 - O 18 1.66 1.40 0.043 5. BD ( 1) C 2 - C 4 /147. BD*( 2) C 1 - O 18 3.10 0.79 0.046 5. BD ( 1) C 2 - C 4 /149. BD*( 1) C 2 - H 7 0.61 1.24 0.025 5. BD ( 1) C 2 - C 4 /150. BD*( 1) C 2 - H 11 0.60 1.21 0.024 5. BD ( 1) C 2 - C 4 /155. BD*( 1) C 4 - C 6 0.62 1.16 0.024 5. BD ( 1) C 2 - C 4 /161. BD*( 1) C 6 - H 15 2.16 1.23 0.046 6. BD ( 1) C 2 - H 7 / 32. RY*( 1) C 1 0.85 1.20 0.029 6. BD ( 1) C 2 - H 7 /145. BD*( 1) C 1 - O 17 6.96 1.02 0.077 6. BD ( 1) C 2 - H 7 /146. BD*( 1) C 1 - O 18 0.82 1.30 0.029 6. BD ( 1) C 2 - H 7 /155. BD*( 1) C 4 - C 6 2.76 1.05 0.048 6. BD ( 1) C 2 - H 7 /157. BD*( 1) C 4 - H 13 0.68 1.12 0.025 7. BD ( 1) C 2 - H 11 / 59. RY*( 1) C 4 0.72 1.56 0.030 7. BD ( 1) C 2 - H 11 /146. BD*( 1) C 1 - O 18 2.60 1.30 0.052 7. BD ( 1) C 2 - H 11 /147. BD*( 2) C 1 - O 18 5.92 0.69 0.059 7. BD ( 1) C 2 - H 11 /155. BD*( 1) C 4 - C 6 0.72 1.06 0.025 7. BD ( 1) C 2 - H 11 /156. BD*( 1) C 4 - H 8 0.53 1.12 0.022 7. BD ( 1) C 2 - H 11 /157. BD*( 1) C 4 - H 13 1.75 1.13 0.040 8. BD ( 1) C 3 - C 5 / 77. RY*( 1) C 6 1.07 1.75 0.039 8. BD ( 1) C 3 - C 5 /126. RY*( 1) O 17 0.90 2.13 0.039 8. BD ( 1) C 3 - C 5 /145. BD*( 1) C 1 - O 17 0.57 1.15 0.023 8. BD ( 1) C 3 - C 5 /153. BD*( 1) C 3 - H 12 0.54 1.26 0.023 8. BD ( 1) C 3 - C 5 /158. BD*( 1) C 5 - C 6 0.82 1.18 0.028 8. BD ( 1) C 3 - C 5 /161. BD*( 1) C 6 - H 15 2.19 1.26 0.047 9. BD ( 1) C 3 - H 9 / 68. RY*( 1) C 5 0.79 1.58 0.032 9. BD ( 1) C 3 - H 9 /149. BD*( 1) C 2 - H 7 0.54 1.16 0.022 9. BD ( 1) C 3 - H 9 /154. BD*( 1) C 3 - O 17 0.67 0.96 0.023 9. BD ( 1) C 3 - H 9 /160. BD*( 1) C 5 - H 14 3.33 1.15 0.055 10. BD ( 1) C 3 - H 12 /145. BD*( 1) C 1 - O 17 4.09 1.04 0.059 10. BD ( 1) C 3 - H 12 /158. BD*( 1) C 5 - C 6 4.02 1.07 0.059 11. BD ( 1) C 3 - O 17 / 33. RY*( 2) C 1 0.99 2.26 0.042 11. BD ( 1) C 3 - O 17 / 37. RY*( 6) C 1 0.96 2.37 0.043 11. BD ( 1) C 3 - O 17 /146. BD*( 1) C 1 - O 18 3.12 1.63 0.064 11. BD ( 1) C 3 - O 17 /159. BD*( 1) C 5 - H 10 1.39 1.44 0.040 12. BD ( 1) C 4 - C 6 / 42. RY*( 2) C 2 1.37 1.53 0.041 12. BD ( 1) C 4 - C 6 / 68. RY*( 1) C 5 1.19 1.67 0.040 12. BD ( 1) C 4 - C 6 /148. BD*( 1) C 2 - C 4 0.61 1.14 0.024 12. BD ( 1) C 4 - C 6 /149. BD*( 1) C 2 - H 7 1.40 1.25 0.037 12. BD ( 1) C 4 - C 6 /157. BD*( 1) C 4 - H 13 0.51 1.24 0.022 12. BD ( 1) C 4 - C 6 /158. BD*( 1) C 5 - C 6 0.73 1.16 0.026 12. BD ( 1) C 4 - C 6 /160. BD*( 1) C 5 - H 14 2.01 1.23 0.044 12. BD ( 1) C 4 - C 6 /161. BD*( 1) C 6 - H 15 0.63 1.24 0.025 13. BD ( 1) C 4 - H 8 /144. BD*( 1) C 1 - C 2 2.87 1.05 0.050 13. BD ( 1) C 4 - H 8 /150. BD*( 1) C 2 - H 11 0.55 1.10 0.022 13. BD ( 1) C 4 - H 8 /162. BD*( 1) C 6 - H 16 3.95 1.12 0.059 14. BD ( 1) C 4 - H 13 / 41. RY*( 1) C 2 0.78 1.57 0.031 14. BD ( 1) C 4 - H 13 / 78. RY*( 2) C 6 0.66 1.66 0.030 14. BD ( 1) C 4 - H 13 /144. BD*( 1) C 1 - C 2 0.65 1.04 0.024 14. BD ( 1) C 4 - H 13 /149. BD*( 1) C 2 - H 7 0.63 1.13 0.024 14. BD ( 1) C 4 - H 13 /150. BD*( 1) C 2 - H 11 2.18 1.09 0.044 14. BD ( 1) C 4 - H 13 /158. BD*( 1) C 5 - C 6 5.08 1.04 0.065 15. BD ( 1) C 5 - C 6 / 50. RY*( 1) C 3 1.11 1.81 0.040 15. BD ( 1) C 5 - C 6 / 59. RY*( 1) C 4 1.44 1.66 0.044 15. BD ( 1) C 5 - C 6 /151. BD*( 1) C 3 - C 5 0.67 1.16 0.025 15. BD ( 1) C 5 - C 6 /153. BD*( 1) C 3 - H 12 1.96 1.24 0.044 15. BD ( 1) C 5 - C 6 /154. BD*( 1) C 3 - O 17 0.75 1.04 0.025 15. BD ( 1) C 5 - C 6 /155. BD*( 1) C 4 - C 6 0.71 1.16 0.026 15. BD ( 1) C 5 - C 6 /157. BD*( 1) C 4 - H 13 1.89 1.24 0.043 15. BD ( 1) C 5 - C 6 /159. BD*( 1) C 5 - H 10 0.56 1.22 0.023 15. BD ( 1) C 5 - C 6 /161. BD*( 1) C 6 - H 15 0.55 1.24 0.023 16. BD ( 1) C 5 - H 10 /154. BD*( 1) C 3 - O 17 6.26 0.93 0.068 16. BD ( 1) C 5 - H 10 /162. BD*( 1) C 6 - H 16 3.56 1.12 0.056 17. BD ( 1) C 5 - H 14 / 51. RY*( 2) C 3 0.53 1.38 0.024 17. BD ( 1) C 5 - H 14 / 78. RY*( 2) C 6 0.72 1.66 0.031 17. BD ( 1) C 5 - H 14 /152. BD*( 1) C 3 - H 9 3.51 1.09 0.055 17. BD ( 1) C 5 - H 14 /155. BD*( 1) C 4 - C 6 4.80 1.05 0.063 18. BD ( 1) C 6 - H 15 / 69. RY*( 2) C 5 0.61 1.40 0.026 18. BD ( 1) C 6 - H 15 /148. BD*( 1) C 2 - C 4 5.20 1.02 0.065 18. BD ( 1) C 6 - H 15 /151. BD*( 1) C 3 - C 5 4.69 1.04 0.062 19. BD ( 1) C 6 - H 16 / 68. RY*( 1) C 5 0.61 1.54 0.028 19. BD ( 1) C 6 - H 16 /147. BD*( 2) C 1 - O 18 0.75 0.67 0.021 19. BD ( 1) C 6 - H 16 /156. BD*( 1) C 4 - H 8 4.24 1.10 0.061 19. BD ( 1) C 6 - H 16 /159. BD*( 1) C 5 - H 10 4.01 1.10 0.059 20. CR ( 1) C 1 / 42. RY*( 2) C 2 0.92 11.14 0.090 20. CR ( 1) C 1 /145. BD*( 1) C 1 - O 17 0.58 10.74 0.072 20. CR ( 1) C 1 /154. BD*( 1) C 3 - O 17 1.43 10.66 0.111 21. CR ( 1) C 2 / 32. RY*( 1) C 1 0.51 10.81 0.066 21. CR ( 1) C 2 / 33. RY*( 2) C 1 0.81 11.53 0.087 21. CR ( 1) C 2 /146. BD*( 1) C 1 - O 18 0.50 10.90 0.066 22. CR ( 1) C 3 / 70. RY*( 3) C 5 0.94 11.21 0.092 22. CR ( 1) C 3 /145. BD*( 1) C 1 - O 17 1.10 10.68 0.099 22. CR ( 1) C 3 /154. BD*( 1) C 3 - O 17 1.19 10.60 0.101 23. CR ( 1) C 4 / 44. RY*( 4) C 2 0.76 11.49 0.083 23. CR ( 1) C 4 / 79. RY*( 3) C 6 0.86 11.03 0.087 24. CR ( 1) C 5 / 53. RY*( 4) C 3 0.80 11.14 0.084 24. CR ( 1) C 5 / 79. RY*( 3) C 6 0.61 11.03 0.073 25. CR ( 1) C 6 / 61. RY*( 3) C 4 0.73 11.15 0.080 25. CR ( 1) C 6 / 71. RY*( 4) C 5 0.67 11.56 0.079 26. CR ( 1) O 17 / 33. RY*( 2) C 1 2.19 20.44 0.189 26. CR ( 1) O 17 / 35. RY*( 4) C 1 0.70 20.53 0.107 26. CR ( 1) O 17 / 51. RY*( 2) C 3 0.95 19.90 0.123 27. CR ( 1) O 18 / 32. RY*( 1) C 1 6.94 19.60 0.331 27. CR ( 1) O 18 /144. BD*( 1) C 1 - C 2 0.69 19.45 0.105 28. LP ( 1) O 17 / 33. RY*( 2) C 1 2.76 1.97 0.066 28. LP ( 1) O 17 / 35. RY*( 4) C 1 0.89 2.06 0.039 28. LP ( 1) O 17 / 50. RY*( 1) C 3 0.77 1.74 0.033 28. LP ( 1) O 17 / 51. RY*( 2) C 3 1.64 1.43 0.044 28. LP ( 1) O 17 /144. BD*( 1) C 1 - C 2 7.45 1.09 0.081 28. LP ( 1) O 17 /146. BD*( 1) C 1 - O 18 2.97 1.34 0.057 28. LP ( 1) O 17 /151. BD*( 1) C 3 - C 5 0.81 1.09 0.027 28. LP ( 1) O 17 /152. BD*( 1) C 3 - H 9 2.81 1.14 0.051 28. LP ( 1) O 17 /153. BD*( 1) C 3 - H 12 2.21 1.17 0.046 29. LP ( 2) O 17 / 34. RY*( 3) C 1 2.99 1.92 0.071 29. LP ( 2) O 17 / 39. RY*( 8) C 1 0.55 1.73 0.029 29. LP ( 2) O 17 / 52. RY*( 3) C 3 0.91 1.95 0.040 29. LP ( 2) O 17 /147. BD*( 2) C 1 - O 18 58.48 0.48 0.150 29. LP ( 2) O 17 /151. BD*( 1) C 3 - C 5 6.97 0.85 0.072 29. LP ( 2) O 17 /152. BD*( 1) C 3 - H 9 4.38 0.90 0.059 29. LP ( 2) O 17 /159. BD*( 1) C 5 - H 10 0.69 0.91 0.023 30. LP ( 1) O 18 / 32. RY*( 1) C 1 19.64 1.37 0.147 30. LP ( 1) O 18 /144. BD*( 1) C 1 - C 2 3.20 1.22 0.056 30. LP ( 1) O 18 /145. BD*( 1) C 1 - O 17 0.96 1.18 0.031 31. LP ( 2) O 18 / 33. RY*( 2) C 1 4.48 1.66 0.080 31. LP ( 2) O 18 / 35. RY*( 4) C 1 1.90 1.75 0.053 31. LP ( 2) O 18 /142. RY*( 8) O 18 0.50 3.32 0.038 31. LP ( 2) O 18 /144. BD*( 1) C 1 - C 2 22.02 0.79 0.120 31. LP ( 2) O 18 /145. BD*( 1) C 1 - O 17 43.42 0.75 0.163 31. LP ( 2) O 18 /154. BD*( 1) C 3 - O 17 0.84 0.67 0.022 145. BD*( 1) C 1 - O 17 / 33. RY*( 2) C 1 1.78 0.91 0.145 145. BD*( 1) C 1 - O 17 / 35. RY*( 4) C 1 0.58 1.00 0.090 145. BD*( 1) C 1 - O 17 / 38. RY*( 7) C 1 0.91 1.00 0.115 145. BD*( 1) C 1 - O 17 /128. RY*( 3) O 17 0.66 1.60 0.123 145. BD*( 1) C 1 - O 17 /131. RY*( 6) O 17 0.97 1.98 0.167 145. BD*( 1) C 1 - O 17 /144. BD*( 1) C 1 - C 2 3.55 0.04 0.034 145. BD*( 1) C 1 - O 17 /148. BD*( 1) C 2 - C 4 2.33 0.01 0.018 145. BD*( 1) C 1 - O 17 /149. BD*( 1) C 2 - H 7 1.10 0.12 0.042 145. BD*( 1) C 1 - O 17 /150. BD*( 1) C 2 - H 11 0.53 0.09 0.024 145. BD*( 1) C 1 - O 17 /152. BD*( 1) C 3 - H 9 1.00 0.08 0.032 147. BD*( 2) C 1 - O 18 / 34. RY*( 3) C 1 1.59 1.44 0.136 147. BD*( 2) C 1 - O 18 / 39. RY*( 8) C 1 0.66 1.25 0.083 147. BD*( 2) C 1 - O 18 /136. RY*( 2) O 18 1.46 1.13 0.117 147. BD*( 2) C 1 - O 18 /148. BD*( 1) C 2 - C 4 1.21 0.35 0.057 147. BD*( 2) C 1 - O 18 /150. BD*( 1) C 2 - H 11 0.73 0.42 0.049 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H10O2) 1. BD ( 1) C 1 - C 2 1.98751 -0.73800 135(v),156(v),60(v),146(g) 148(g),154(v),50(r),127(v) 2. BD ( 1) C 1 - O 17 1.99249 -0.98996 51(v),149(v),153(v),54(v) 3. BD ( 1) C 1 - O 18 1.99499 -1.17986 154(v),32(g),144(g) 4. BD ( 2) C 1 - O 18 1.99028 -0.45500 148(v),150(v),147(g) 5. BD ( 1) C 2 - C 4 1.97554 -0.68816 147(v),161(v),146(v),77(v) 155(g),149(g),150(g),36(v) 144(g) 6. BD ( 1) C 2 - H 7 1.97554 -0.58121 145(v),155(v),32(v),146(v) 157(v) 7. BD ( 1) C 2 - H 11 1.96703 -0.58807 147(v),146(v),157(v),59(v) 155(v),156(v) 8. BD ( 1) C 3 - C 5 1.98761 -0.71206 161(v),77(v),126(v),158(g) 145(v),153(g) 9. BD ( 1) C 3 - H 9 1.98589 -0.60859 160(v),68(v),154(g),149(r) 10. BD ( 1) C 3 - H 12 1.98222 -0.60021 145(v),158(v) 11. BD ( 1) C 3 - O 17 1.98903 -0.91367 146(v),159(v),33(v),37(v) 12. BD ( 1) C 4 - C 6 1.98488 -0.69397 160(v),149(v),42(v),68(v) 158(g),161(g),148(g),157(g) 13. BD ( 1) C 4 - H 8 1.98097 -0.57836 162(v),144(v),150(v) 14. BD ( 1) C 4 - H 13 1.97849 -0.57400 158(v),150(v),41(v),144(v) 78(v),149(v) 15. BD ( 1) C 5 - C 6 1.98253 -0.69308 153(v),157(v),59(v),50(v) 154(v),155(g),151(g),159(g) 161(g) 16. BD ( 1) C 5 - H 10 1.97362 -0.57864 154(v),162(v) 17. BD ( 1) C 5 - H 14 1.97890 -0.57640 155(v),152(v),78(v),51(v) 18. BD ( 1) C 6 - H 15 1.97665 -0.57295 148(v),151(v),69(v) 19. BD ( 1) C 6 - H 16 1.97617 -0.57040 156(v),159(v),147(r),68(v) 20. CR ( 1) C 1 1.99928 -10.30996 154(v),42(v),145(g) 21. CR ( 1) C 2 1.99919 -10.18939 33(v),32(v),146(v) 22. CR ( 1) C 3 1.99917 -10.24855 154(g),145(v),70(v) 23. CR ( 1) C 4 1.99928 -10.18811 79(v),44(v) 24. CR ( 1) C 5 1.99926 -10.18242 53(v),79(v) 25. CR ( 1) C 6 1.99927 -10.17948 61(v),71(v) 26. CR ( 1) O 17 1.99972 -19.09615 33(v),51(v),35(v) 27. CR ( 1) O 18 1.99977 -18.97817 32(v),144(v) 28. LP ( 1) O 17 1.95897 -0.62282 144(v),146(v),152(v),33(v) 153(v),51(v),35(v),151(v) 50(v) 29. LP ( 2) O 17 1.80886 -0.38342 147(v),151(v),152(v),34(v) 52(v),159(r),39(v) 30. LP ( 1) O 18 1.97386 -0.74878 32(v),144(v),145(v) 31. LP ( 2) O 18 1.84811 -0.31691 145(v),144(v),33(v),35(v) 154(r),142(g) 32. RY*( 1) C 1 0.02056 0.62085 33. RY*( 2) C 1 0.01263 1.34273 34. RY*( 3) C 1 0.00625 1.53580 35. RY*( 4) C 1 0.00361 1.43518 36. RY*( 5) C 1 0.00304 1.04826 37. RY*( 6) C 1 0.00229 1.45553 38. RY*( 7) C 1 0.00100 1.43968 39. RY*( 8) C 1 0.00021 1.34565 40. RY*( 9) C 1 0.00005 1.87215 41. RY*( 1) C 2 0.00329 0.99717 42. RY*( 2) C 2 0.00251 0.83438 43. RY*( 3) C 2 0.00094 1.32721 44. RY*( 4) C 2 0.00048 1.29890 45. RY*( 5) C 2 0.00029 1.49842 46. RY*( 6) C 2 0.00012 1.83975 47. RY*( 7) C 2 0.00007 1.79919 48. RY*( 8) C 2 0.00004 2.00023 49. RY*( 9) C 2 0.00002 1.51409 50. RY*( 1) C 3 0.00404 1.11666 51. RY*( 2) C 3 0.00375 0.80845 52. RY*( 3) C 3 0.00200 1.57140 53. RY*( 4) C 3 0.00118 0.95543 54. RY*( 5) C 3 0.00106 1.64489 55. RY*( 6) C 3 0.00026 1.56682 56. RY*( 7) C 3 0.00026 1.82265 57. RY*( 8) C 3 0.00003 1.56616 58. RY*( 9) C 3 0.00003 1.71043 59. RY*( 1) C 4 0.00507 0.97153 60. RY*( 2) C 4 0.00238 0.85196 61. RY*( 3) C 4 0.00112 0.96796 62. RY*( 4) C 4 0.00068 1.50462 63. RY*( 5) C 4 0.00040 1.61736 64. RY*( 6) C 4 0.00014 1.74369 65. RY*( 7) C 4 0.00002 1.79335 66. RY*( 8) C 4 0.00002 1.86208 67. RY*( 9) C 4 0.00001 1.67836 68. RY*( 1) C 5 0.00449 0.97221 69. RY*( 2) C 5 0.00204 0.83186 70. RY*( 3) C 5 0.00121 0.96049 71. RY*( 4) C 5 0.00089 1.38173 72. RY*( 5) C 5 0.00031 1.63839 73. RY*( 6) C 5 0.00011 1.84236 74. RY*( 7) C 5 0.00008 1.73172 75. RY*( 8) C 5 0.00002 1.72682 76. RY*( 9) C 5 0.00001 1.89238 77. RY*( 1) C 6 0.00454 1.04075 78. RY*( 2) C 6 0.00178 1.08496 79. RY*( 3) C 6 0.00103 0.84607 80. RY*( 4) C 6 0.00055 1.47252 81. RY*( 5) C 6 0.00032 1.55077 82. RY*( 6) C 6 0.00017 1.79714 83. RY*( 7) C 6 0.00004 1.90067 84. RY*( 8) C 6 0.00002 1.71613 85. RY*( 9) C 6 0.00002 1.69381 86. RY*( 1) H 7 0.00239 0.47961 87. RY*( 2) H 7 0.00018 1.80849 88. RY*( 3) H 7 0.00011 1.82986 89. RY*( 4) H 7 0.00004 2.21585 90. RY*( 1) H 8 0.00227 0.49371 91. RY*( 2) H 8 0.00017 1.86281 92. RY*( 3) H 8 0.00014 1.77532 93. RY*( 4) H 8 0.00004 2.21396 94. RY*( 1) H 9 0.00271 0.52245 95. RY*( 2) H 9 0.00022 1.83304 96. RY*( 3) H 9 0.00015 1.83280 97. RY*( 4) H 9 0.00002 2.13940 98. RY*( 1) H 10 0.00221 0.49798 99. RY*( 2) H 10 0.00018 1.87494 100. RY*( 3) H 10 0.00015 1.76530 101. RY*( 4) H 10 0.00004 2.20614 102. RY*( 1) H 11 0.00162 0.53778 103. RY*( 2) H 11 0.00021 1.85917 104. RY*( 3) H 11 0.00018 1.78692 105. RY*( 4) H 11 0.00004 2.20022 106. RY*( 1) H 12 0.00145 0.44587 107. RY*( 2) H 12 0.00020 1.83511 108. RY*( 3) H 12 0.00010 1.81305 109. RY*( 4) H 12 0.00003 2.13323 110. RY*( 1) H 13 0.00196 0.49898 111. RY*( 2) H 13 0.00019 1.83877 112. RY*( 3) H 13 0.00013 1.78755 113. RY*( 4) H 13 0.00004 2.21713 114. RY*( 1) H 14 0.00239 0.48975 115. RY*( 2) H 14 0.00019 1.85980 116. RY*( 3) H 14 0.00011 1.77474 117. RY*( 4) H 14 0.00004 2.21794 118. RY*( 1) H 15 0.00183 0.48722 119. RY*( 2) H 15 0.00019 1.82975 120. RY*( 3) H 15 0.00013 1.80097 121. RY*( 4) H 15 0.00004 2.22644 122. RY*( 1) H 16 0.00237 0.53829 123. RY*( 2) H 16 0.00018 1.83589 124. RY*( 3) H 16 0.00011 1.77657 125. RY*( 4) H 16 0.00004 2.24157 126. RY*( 1) O 17 0.00228 1.41844 127. RY*( 2) O 17 0.00203 1.35036 128. RY*( 3) O 17 0.00137 2.03609 129. RY*( 4) O 17 0.00033 2.28874 130. RY*( 5) O 17 0.00016 2.84825 131. RY*( 6) O 17 0.00008 2.41690 132. RY*( 7) O 17 0.00003 3.02270 133. RY*( 8) O 17 0.00001 2.79749 134. RY*( 9) O 17 0.00001 2.83556 135. RY*( 1) O 18 0.00215 1.27583 136. RY*( 2) O 18 0.00063 1.22698 137. RY*( 3) O 18 0.00032 2.14220 138. RY*( 4) O 18 0.00014 1.18147 139. RY*( 5) O 18 0.00004 3.23053 140. RY*( 6) O 18 0.00000 2.90152 141. RY*( 7) O 18 0.00000 2.83799 142. RY*( 8) O 18 0.00000 3.00794 143. RY*( 9) O 18 0.00000 2.92376 144. BD*( 1) C 1 - C 2 0.06508 0.47029 145. BD*( 1) C 1 - O 17 0.10947 0.43482 154(g),144(g),148(v),33(g) 149(v),131(g),38(g),152(v) 128(g),35(g) 146. BD*( 1) C 1 - O 18 0.01843 0.71437 147. BD*( 2) C 1 - O 18 0.19195 0.09775 34(g),136(g),148(v),150(v) 39(g) 148. BD*( 1) C 2 - C 4 0.01631 0.44561 149. BD*( 1) C 2 - H 7 0.00927 0.55437 150. BD*( 1) C 2 - H 11 0.01260 0.52064 151. BD*( 1) C 3 - C 5 0.02391 0.46394 152. BD*( 1) C 3 - H 9 0.02277 0.51845 153. BD*( 1) C 3 - H 12 0.01294 0.55176 154. BD*( 1) C 3 - O 17 0.02941 0.35012 155. BD*( 1) C 4 - C 6 0.01561 0.46907 156. BD*( 1) C 4 - H 8 0.01397 0.53161 157. BD*( 1) C 4 - H 13 0.01095 0.54299 158. BD*( 1) C 5 - C 6 0.01675 0.47001 159. BD*( 1) C 5 - H 10 0.01342 0.52558 160. BD*( 1) C 5 - H 14 0.01313 0.53953 161. BD*( 1) C 6 - H 15 0.01107 0.54528 162. BD*( 1) C 6 - H 16 0.01598 0.53720 ------------------------------- Total Lewis 61.24507 ( 98.7824%) Valence non-Lewis 0.62303 ( 1.0049%) Rydberg non-Lewis 0.13190 ( 0.2127%) ------------------------------- Total unit 1 62.00000 (100.0000%) Charge unit 1 0.00000 Leave Link 607 at Wed Oct 9 13:14:55 2024, MaxMem= 104857600 cpu: 15.0 elap: 1.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed Oct 9 13:14:56 2024, MaxMem= 104857600 cpu: 1.8 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 9 13:14:56 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Oct 9 13:14:59 2024, MaxMem= 104857600 cpu: 51.4 elap: 3.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l716.exe) Dipole =-1.52933436D+00 4.09225646D-01 7.77327995D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000992942 -0.000356726 -0.004900450 2 6 0.001141100 -0.001686836 -0.000474807 3 6 -0.004793151 -0.001490610 -0.001848599 4 6 0.000154483 0.000814457 -0.001780915 5 6 -0.001421996 0.000577593 0.000095443 6 6 0.000282779 0.001646131 0.000051060 7 1 0.000680590 -0.000152156 -0.000280275 8 1 -0.000243809 -0.000040953 -0.001002013 9 1 -0.000113178 -0.000455695 -0.000283820 10 1 -0.000978695 0.000039075 -0.000586162 11 1 -0.000421739 -0.000567710 -0.000510326 12 1 -0.000909074 -0.000402303 0.000598119 13 1 0.000687272 0.000511772 -0.000537508 14 1 -0.000643118 0.000598617 0.000618217 15 1 -0.000258881 0.001008671 -0.000377663 16 1 0.000242347 0.000526332 0.000337176 17 8 -0.001695400 -0.000545625 0.006081853 18 8 0.007297527 -0.000024034 0.004800668 ------------------------------------------------------------------- Cartesian Forces: Max 0.007297527 RMS 0.001889476 Leave Link 716 at Wed Oct 9 13:14:59 2024, MaxMem= 104857600 cpu: 0.4 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008733357 RMS 0.001621290 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16213D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00333 0.00418 0.00815 0.01178 0.01472 Eigenvalues --- 0.02641 0.03118 0.03574 0.03839 0.04714 Eigenvalues --- 0.04838 0.05013 0.05275 0.05747 0.06949 Eigenvalues --- 0.07542 0.08411 0.08693 0.08715 0.09491 Eigenvalues --- 0.09764 0.11745 0.12140 0.12557 0.13247 Eigenvalues --- 0.18190 0.19300 0.21353 0.22835 0.24999 Eigenvalues --- 0.26292 0.27440 0.28256 0.28778 0.29457 Eigenvalues --- 0.33145 0.33251 0.33288 0.33393 0.33403 Eigenvalues --- 0.33414 0.33426 0.33505 0.33789 0.33990 Eigenvalues --- 0.38346 0.49311 1.02220 RFO step: Lambda=-6.32861890D-04 EMin= 3.32973058D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01385087 RMS(Int)= 0.00004308 Iteration 2 RMS(Cart)= 0.00005515 RMS(Int)= 0.00001281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001281 ITry= 1 IFail=0 DXMaxC= 4.69D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88016 -0.00312 0.00000 -0.00992 -0.00992 2.87024 R2 2.58489 -0.00807 0.00000 -0.01648 -0.01647 2.56843 R3 2.27763 -0.00873 0.00000 -0.00854 -0.00854 2.26909 R4 2.94367 -0.00395 0.00000 -0.01395 -0.01395 2.92973 R5 2.07348 -0.00074 0.00000 -0.00218 -0.00218 2.07130 R6 2.08330 -0.00083 0.00000 -0.00247 -0.00247 2.08083 R7 2.89608 -0.00310 0.00000 -0.01078 -0.01078 2.88531 R8 2.08309 -0.00051 0.00000 -0.00153 -0.00153 2.08156 R9 2.07688 -0.00115 0.00000 -0.00339 -0.00339 2.07349 R10 2.71576 -0.00637 0.00000 -0.01723 -0.01722 2.69854 R11 2.90304 -0.00336 0.00000 -0.01108 -0.01108 2.89195 R12 2.08549 -0.00095 0.00000 -0.00285 -0.00285 2.08264 R13 2.08173 -0.00098 0.00000 -0.00293 -0.00293 2.07880 R14 2.90309 -0.00384 0.00000 -0.01178 -0.01179 2.89130 R15 2.08798 -0.00109 0.00000 -0.00329 -0.00329 2.08469 R16 2.08349 -0.00105 0.00000 -0.00312 -0.00312 2.08037 R17 2.08368 -0.00109 0.00000 -0.00326 -0.00326 2.08042 R18 2.08613 -0.00056 0.00000 -0.00169 -0.00169 2.08444 A1 2.05182 0.00069 0.00000 0.00071 0.00068 2.05250 A2 2.16314 -0.00025 0.00000 0.00002 0.00004 2.16318 A3 2.06815 -0.00045 0.00000 -0.00078 -0.00077 2.06738 A4 2.00371 -0.00065 0.00000 -0.00574 -0.00576 1.99795 A5 1.84407 0.00049 0.00000 0.00044 0.00045 1.84452 A6 1.88729 -0.00028 0.00000 -0.00061 -0.00061 1.88669 A7 1.93224 -0.00023 0.00000 0.00061 0.00061 1.93285 A8 1.92611 0.00075 0.00000 0.00382 0.00382 1.92993 A9 1.86360 -0.00006 0.00000 0.00180 0.00179 1.86540 A10 1.93853 0.00025 0.00000 0.00097 0.00097 1.93950 A11 1.93705 -0.00035 0.00000 0.00059 0.00060 1.93765 A12 1.96430 0.00011 0.00000 -0.00386 -0.00388 1.96042 A13 1.87074 0.00012 0.00000 0.00233 0.00232 1.87306 A14 1.92025 0.00004 0.00000 0.00111 0.00112 1.92137 A15 1.82776 -0.00020 0.00000 -0.00094 -0.00093 1.82683 A16 2.00783 -0.00038 0.00000 -0.00527 -0.00530 2.00253 A17 1.90510 -0.00008 0.00000 0.00053 0.00052 1.90562 A18 1.89190 0.00026 0.00000 0.00073 0.00075 1.89265 A19 1.91786 0.00033 0.00000 0.00028 0.00029 1.91815 A20 1.88250 -0.00021 0.00000 0.00034 0.00033 1.88283 A21 1.85204 0.00011 0.00000 0.00417 0.00416 1.85620 A22 1.97737 -0.00052 0.00000 -0.00540 -0.00547 1.97190 A23 1.87915 0.00035 0.00000 0.00047 0.00048 1.87963 A24 1.91477 -0.00009 0.00000 0.00080 0.00082 1.91559 A25 1.92896 -0.00003 0.00000 -0.00055 -0.00053 1.92843 A26 1.89863 0.00024 0.00000 0.00132 0.00133 1.89996 A27 1.86147 0.00008 0.00000 0.00390 0.00389 1.86536 A28 2.00737 -0.00075 0.00000 -0.00632 -0.00635 2.00103 A29 1.90445 -0.00002 0.00000 0.00045 0.00046 1.90491 A30 1.89722 0.00037 0.00000 0.00072 0.00073 1.89795 A31 1.90248 0.00037 0.00000 0.00086 0.00087 1.90334 A32 1.89996 0.00005 0.00000 0.00114 0.00113 1.90110 A33 1.84550 0.00004 0.00000 0.00401 0.00401 1.84951 A34 2.09304 -0.00027 0.00000 -0.00832 -0.00836 2.08469 D1 -1.14225 -0.00086 0.00000 -0.01086 -0.01085 -1.15310 D2 3.00668 -0.00051 0.00000 -0.00837 -0.00837 2.99831 D3 1.01647 -0.00055 0.00000 -0.01037 -0.01036 1.00610 D4 2.01235 -0.00036 0.00000 -0.00660 -0.00660 2.00575 D5 -0.12191 -0.00001 0.00000 -0.00412 -0.00412 -0.12603 D6 -2.11212 -0.00004 0.00000 -0.00611 -0.00611 -2.11824 D7 0.04070 0.00021 0.00000 0.00768 0.00767 0.04838 D8 -3.11316 -0.00026 0.00000 0.00367 0.00367 -3.10949 D9 0.31536 -0.00046 0.00000 -0.00482 -0.00484 0.31051 D10 2.48016 -0.00036 0.00000 -0.00790 -0.00792 2.47224 D11 -1.79308 -0.00013 0.00000 -0.00229 -0.00231 -1.79539 D12 2.40119 -0.00045 0.00000 -0.00779 -0.00780 2.39340 D13 -1.71719 -0.00035 0.00000 -0.01087 -0.01088 -1.72806 D14 0.29276 -0.00012 0.00000 -0.00526 -0.00526 0.28750 D15 -1.82256 -0.00020 0.00000 -0.00280 -0.00280 -1.82535 D16 0.34225 -0.00010 0.00000 -0.00588 -0.00588 0.33637 D17 2.35219 0.00013 0.00000 -0.00027 -0.00026 2.35193 D18 1.42610 -0.00000 0.00000 -0.00926 -0.00926 1.41684 D19 -0.71241 0.00012 0.00000 -0.00538 -0.00538 -0.71779 D20 -2.73168 -0.00012 0.00000 -0.01069 -0.01070 -2.74238 D21 -2.77775 0.00008 0.00000 -0.00532 -0.00532 -2.78307 D22 1.36693 0.00021 0.00000 -0.00144 -0.00144 1.36549 D23 -0.65234 -0.00003 0.00000 -0.00675 -0.00676 -0.65910 D24 -0.73574 -0.00033 0.00000 -0.00860 -0.00858 -0.74433 D25 -2.87425 -0.00020 0.00000 -0.00471 -0.00470 -2.87895 D26 1.38967 -0.00044 0.00000 -0.01003 -0.01002 1.37964 D27 1.32404 0.00088 0.00000 0.00712 0.00710 1.33115 D28 -0.84790 0.00045 0.00000 0.00782 0.00782 -0.84008 D29 -2.85314 0.00039 0.00000 0.00511 0.00510 -2.84804 D30 1.06433 -0.00015 0.00000 0.01217 0.01215 1.07647 D31 -3.07519 -0.00021 0.00000 0.00914 0.00913 -3.06607 D32 -1.07046 0.00003 0.00000 0.01452 0.01452 -1.05594 D33 -1.09373 -0.00002 0.00000 0.01517 0.01516 -1.07857 D34 1.04994 -0.00008 0.00000 0.01214 0.01214 1.06207 D35 3.05467 0.00015 0.00000 0.01753 0.01753 3.07220 D36 -3.10529 -0.00022 0.00000 0.00990 0.00988 -3.09541 D37 -0.96163 -0.00028 0.00000 0.00686 0.00686 -0.95477 D38 1.04311 -0.00004 0.00000 0.01225 0.01225 1.05536 D39 -0.82540 -0.00039 0.00000 -0.00710 -0.00709 -0.83250 D40 -2.97012 -0.00012 0.00000 -0.00386 -0.00386 -2.97399 D41 1.30791 -0.00039 0.00000 -0.00969 -0.00970 1.29821 D42 1.28521 -0.00031 0.00000 -0.01064 -0.01063 1.27457 D43 -0.85951 -0.00005 0.00000 -0.00740 -0.00740 -0.86691 D44 -2.86467 -0.00032 0.00000 -0.01323 -0.01324 -2.87790 D45 -2.95982 -0.00010 0.00000 -0.00544 -0.00543 -2.96525 D46 1.17865 0.00017 0.00000 -0.00220 -0.00220 1.17645 D47 -0.82651 -0.00011 0.00000 -0.00803 -0.00803 -0.83454 Item Value Threshold Converged? Maximum Force 0.008733 0.000450 NO RMS Force 0.001621 0.000300 NO Maximum Displacement 0.046932 0.001800 NO RMS Displacement 0.013858 0.001200 NO Predicted change in Energy=-3.178617D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 9 13:14:59 2024, MaxMem= 104857600 cpu: 0.4 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011527 -0.014574 0.002575 2 6 0 0.011488 -0.001721 1.521385 3 6 0 2.414280 -0.001902 0.148402 4 6 0 0.622037 -1.268345 2.174425 5 6 0 2.729077 -1.391375 0.697494 6 6 0 1.494378 -2.112237 1.242300 7 1 0 -1.037008 0.120287 1.816628 8 1 0 1.200561 -0.973610 3.064949 9 1 0 2.351046 0.740584 0.959607 10 1 0 3.488835 -1.274983 1.488828 11 1 0 0.545012 0.901588 1.855845 12 1 0 3.197361 0.334978 -0.542425 13 1 0 -0.199776 -1.904251 2.535485 14 1 0 3.182502 -2.009709 -0.092454 15 1 0 1.814425 -3.022194 1.772917 16 1 0 0.877876 -2.456149 0.394748 17 8 0 1.215499 0.015974 -0.627358 18 8 0 -0.984534 -0.032737 -0.667748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518865 0.000000 3 C 2.407208 2.767398 0.000000 4 C 2.581007 1.550344 2.986768 0.000000 5 C 3.124671 3.161523 1.526838 2.576060 0.000000 6 C 2.852359 2.594442 2.548793 1.530356 1.530013 7 H 2.099620 1.096083 3.835270 2.192885 4.209629 8 H 3.422234 2.177396 3.305083 1.102085 2.848813 9 H 2.638090 2.517964 1.101515 2.915656 2.181023 10 H 3.986132 3.703269 2.138257 2.947647 1.103172 11 H 2.135081 1.101126 2.688088 2.194546 3.371883 12 H 3.250961 3.810836 1.097245 4.072372 2.176461 13 H 3.167201 2.166253 4.018754 1.100053 3.495630 14 H 3.747622 4.085562 2.163207 3.499192 1.100885 15 H 3.928146 3.526628 3.481528 2.158468 2.157010 16 H 2.620238 2.836222 2.905951 2.154898 2.156929 17 O 1.359152 2.463138 1.428006 3.138735 2.454950 18 O 1.200750 2.405270 3.495567 3.490808 4.183382 6 7 8 9 10 6 C 0.000000 7 H 3.423730 0.000000 8 H 2.169066 2.785970 0.000000 9 H 2.992053 3.549389 2.948651 0.000000 10 H 2.177069 4.747366 2.794849 2.374268 0.000000 11 H 3.218831 1.764867 2.325520 2.022603 3.679437 12 H 3.474804 4.851918 4.325825 1.771120 2.608241 13 H 2.141434 2.305747 1.762773 3.998154 3.885527 14 H 2.154494 5.097621 3.869210 3.059781 1.770343 15 H 1.100911 4.243556 2.498574 3.886892 2.436617 16 H 1.103039 3.510918 3.071160 3.564884 3.067454 17 O 2.846520 3.325317 3.822647 2.081582 3.363461 18 O 3.757340 2.489637 4.426388 3.791095 5.119084 11 12 13 14 15 11 H 0.000000 12 H 3.620457 0.000000 13 H 2.981502 5.101786 0.000000 14 H 4.384960 2.387520 4.284505 0.000000 15 H 4.124845 4.306266 2.426584 2.525147 0.000000 16 H 3.676955 3.748159 2.459406 2.397493 1.759796 17 O 2.720324 2.009168 3.961545 2.873781 3.917971 18 O 3.095318 4.199901 3.791979 4.647964 4.767375 16 17 18 16 H 0.000000 17 O 2.696309 0.000000 18 O 3.235799 2.200943 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=0 Diff= 6.56D-03 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 1.286063 -0.140823 -0.040139 2 6 0 0.731055 1.020371 0.766425 3 6 0 -0.703616 -1.339617 0.591302 4 6 0 -0.584763 1.619972 0.207260 5 6 0 -1.798426 -0.617238 -0.190230 6 6 0 -1.332697 0.717124 -0.776331 7 1 0 1.525281 1.775557 0.783673 8 1 0 -1.245902 1.888660 1.047078 9 1 0 -0.611389 -0.935022 1.611662 10 1 0 -2.651226 -0.462604 0.492272 11 1 0 0.590926 0.679998 1.804206 12 1 0 -0.926678 -2.410005 0.683283 13 1 0 -0.345835 2.559967 -0.311816 14 1 0 -2.156839 -1.259858 -1.009088 15 1 0 -2.204875 1.259525 -1.172704 16 1 0 -0.679307 0.518773 -1.642606 17 8 0 0.559817 -1.289225 -0.072321 18 8 0 2.330201 -0.107491 -0.632139 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0324515 2.0218033 1.4955974 Leave Link 202 at Wed Oct 9 13:14:59 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 16 primitive shells out of 226 were deleted. There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 334 primitive gaussians, 170 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 400.3271734829 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 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. R6Disp: Grimme-D2 Dispersion energy= -0.0113734423 Hartrees. Nuclear repulsion after empirical dispersion term = 400.3158000406 Hartrees. Leave Link 301 at Wed Oct 9 13:15:00 2024, MaxMem= 104857600 cpu: 0.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 162 RedAO= T EigKep= 2.38D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 18 MxSgA2= 18. Leave Link 302 at Wed Oct 9 13:15:00 2024, MaxMem= 104857600 cpu: 2.9 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 9 13:15:00 2024, MaxMem= 104857600 cpu: 0.5 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) Initial guess from the checkpoint file: "caprolactona.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000551 0.000800 -0.000403 Ang= 0.12 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -368.538279994275 Leave Link 401 at Wed Oct 9 13:15:01 2024, MaxMem= 104857600 cpu: 15.2 elap: 1.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104794682 LenY= 104765341 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -385.018972352606 DIIS: error= 4.67D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -385.018972352606 IErMin= 1 ErrMin= 4.67D-04 ErrMax= 4.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-04 BMatP= 1.74D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.67D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.808 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=1.67D-03 OVMax= 2.63D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.17D-04 CP: 1.00D+00 E= -385.019224591887 Delta-E= -0.000252239281 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -385.019224591887 IErMin= 2 ErrMin= 1.34D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 1.74D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: -0.221D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.220D-01 0.102D+01 Gap= 0.433 Goal= None Shift= 0.000 RMSDP=3.54D-05 MaxDP=7.13D-04 DE=-2.52D-04 OVMax= 1.18D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.16D-05 CP: 1.00D+00 1.14D+00 E= -385.019236218830 Delta-E= -0.000011626943 Rises=F Damp=F DIIS: error= 1.55D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -385.019236218830 IErMin= 2 ErrMin= 1.34D-04 ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-06 BMatP= 1.14D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: -0.796D-01 0.487D+00 0.593D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.795D-01 0.486D+00 0.594D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=4.62D-04 DE=-1.16D-05 OVMax= 7.95D-04 Cycle 4 Pass 0 IDiag 1: RMSU= 1.31D-05 CP: 1.00D+00 1.19D+00 7.63D-01 E= -385.019242953699 Delta-E= -0.000006734869 Rises=F Damp=F DIIS: error= 5.89D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -385.019242953699 IErMin= 4 ErrMin= 5.89D-05 ErrMax= 5.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-07 BMatP= 8.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-01 0.148D+00 0.306D+00 0.584D+00 Coeff: -0.377D-01 0.148D+00 0.306D+00 0.584D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=4.97D-06 MaxDP=2.34D-04 DE=-6.73D-06 OVMax= 2.82D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -385.019234125356 Delta-E= 0.000008828344 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -385.019234125356 IErMin= 1 ErrMin= 1.63D-05 ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 1.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=4.97D-06 MaxDP=2.34D-04 DE= 8.83D-06 OVMax= 1.08D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.51D-06 CP: 1.00D+00 E= -385.019234285671 Delta-E= -0.000000160315 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -385.019234285671 IErMin= 2 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-08 BMatP= 1.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D+00 0.735D+00 Coeff: 0.265D+00 0.735D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=7.44D-05 DE=-1.60D-07 OVMax= 7.99D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.44D-06 CP: 1.00D+00 1.02D+00 E= -385.019234306325 Delta-E= -0.000000020654 Rises=F Damp=F DIIS: error= 8.72D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -385.019234306325 IErMin= 3 ErrMin= 8.72D-06 ErrMax= 8.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 4.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-01 0.416D+00 0.641D+00 Coeff: -0.572D-01 0.416D+00 0.641D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=8.33D-07 MaxDP=2.95D-05 DE=-2.07D-08 OVMax= 4.21D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.77D-07 CP: 1.00D+00 1.10D+00 7.14D-01 E= -385.019234323520 Delta-E= -0.000000017195 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -385.019234323520 IErMin= 4 ErrMin= 1.36D-06 ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-01 0.126D+00 0.277D+00 0.636D+00 Coeff: -0.395D-01 0.126D+00 0.277D+00 0.636D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=2.08D-07 MaxDP=4.52D-06 DE=-1.72D-08 OVMax= 1.10D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.83D-07 CP: 1.00D+00 1.11D+00 7.60D-01 9.43D-01 E= -385.019234324688 Delta-E= -0.000000001168 Rises=F Damp=F DIIS: error= 4.02D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -385.019234324688 IErMin= 5 ErrMin= 4.02D-07 ErrMax= 4.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-11 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.533D-02-0.520D-01-0.703D-01 0.381D-01 0.108D+01 Coeff: 0.533D-02-0.520D-01-0.703D-01 0.381D-01 0.108D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=2.31D-06 DE=-1.17D-09 OVMax= 9.64D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.33D-08 CP: 1.00D+00 1.12D+00 7.82D-01 1.11D+00 1.25D+00 E= -385.019234324854 Delta-E= -0.000000000166 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -385.019234324854 IErMin= 6 ErrMin= 1.63D-07 ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 5.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.581D-02-0.319D-01-0.527D-01-0.466D-01 0.415D+00 0.711D+00 Coeff: 0.581D-02-0.319D-01-0.527D-01-0.466D-01 0.415D+00 0.711D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=3.30D-08 MaxDP=8.97D-07 DE=-1.66D-10 OVMax= 3.12D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.05D-08 CP: 1.00D+00 1.12D+00 7.87D-01 1.14D+00 1.35D+00 CP: 1.11D+00 E= -385.019234324871 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 8.21D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -385.019234324871 IErMin= 7 ErrMin= 8.21D-08 ErrMax= 8.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 1.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.688D-03-0.143D-03-0.235D-02-0.187D-01-0.686D-01 0.190D+00 Coeff-Com: 0.899D+00 Coeff: 0.688D-03-0.143D-03-0.235D-02-0.187D-01-0.686D-01 0.190D+00 Coeff: 0.899D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=4.63D-07 DE=-1.71D-11 OVMax= 1.87D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.84D-09 CP: 1.00D+00 1.12D+00 7.89D-01 1.16D+00 1.39D+00 CP: 1.32D+00 1.24D+00 E= -385.019234324875 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.95D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -385.019234324875 IErMin= 8 ErrMin= 2.95D-08 ErrMax= 2.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-13 BMatP= 1.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.743D-03 0.533D-02 0.806D-02 0.152D-02-0.967D-01-0.565D-01 Coeff-Com: 0.342D+00 0.797D+00 Coeff: -0.743D-03 0.533D-02 0.806D-02 0.152D-02-0.967D-01-0.565D-01 Coeff: 0.342D+00 0.797D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=7.64D-09 MaxDP=1.99D-07 DE=-4.21D-12 OVMax= 7.89D-07 SCF Done: E(RwB97XD) = -385.019234325 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0067 KE= 3.824669937683D+02 PE=-1.698700706199D+03 EE= 5.308986780652D+02 Leave Link 502 at Wed Oct 9 13:15:16 2024, MaxMem= 104857600 cpu: 237.8 elap: 14.9 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed Oct 9 13:15:16 2024, MaxMem= 104857600 cpu: 1.9 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 9 13:15:16 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Oct 9 13:15:19 2024, MaxMem= 104857600 cpu: 51.7 elap: 3.3 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l716.exe) Dipole =-1.51750242D+00 4.00047189D-01 7.75787449D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001363838 0.000826940 -0.001585220 2 6 -0.000512305 0.000102580 0.000444543 3 6 -0.000852979 0.000184975 -0.001869597 4 6 -0.000250249 0.000063766 0.000086953 5 6 0.000416483 -0.000091325 0.000148685 6 6 0.000244415 -0.000329408 0.000256588 7 1 -0.000000439 0.000184619 -0.000065284 8 1 0.000112105 -0.000213828 0.000094246 9 1 0.000580657 -0.000085913 -0.000140496 10 1 0.000048865 -0.000146592 0.000040015 11 1 -0.000509872 0.000044886 0.000180987 12 1 0.000499184 0.000165741 0.000337962 13 1 0.000030355 0.000049626 0.000219919 14 1 0.000135196 0.000060495 -0.000041242 15 1 -0.000095401 -0.000165908 -0.000176101 16 1 0.000009097 -0.000274260 0.000111346 17 8 -0.000042388 -0.000002374 0.002050548 18 8 -0.001176561 -0.000374021 -0.000093854 ------------------------------------------------------------------- Cartesian Forces: Max 0.002050548 RMS 0.000568428 Leave Link 716 at Wed Oct 9 13:15:19 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001284729 RMS 0.000317908 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31791D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.72D-04 DEPred=-3.18D-04 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 7.18D-02 DXNew= 5.0454D-01 2.1538D-01 Trust test= 8.56D-01 RLast= 7.18D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.00418 0.00804 0.01247 0.01491 Eigenvalues --- 0.02651 0.03178 0.03610 0.03902 0.04724 Eigenvalues --- 0.04856 0.05131 0.05373 0.05781 0.07153 Eigenvalues --- 0.07555 0.08351 0.08632 0.08646 0.09427 Eigenvalues --- 0.09709 0.11720 0.12081 0.12518 0.13273 Eigenvalues --- 0.18165 0.19212 0.21435 0.22718 0.24820 Eigenvalues --- 0.26576 0.27718 0.28501 0.28710 0.31641 Eigenvalues --- 0.33144 0.33211 0.33269 0.33315 0.33397 Eigenvalues --- 0.33418 0.33463 0.33549 0.33933 0.34035 Eigenvalues --- 0.36565 0.48210 1.03455 RFO step: Lambda=-8.14859805D-05 EMin= 3.29474829D-03 Quartic linear search produced a step of -0.12662. Iteration 1 RMS(Cart)= 0.00943596 RMS(Int)= 0.00006623 Iteration 2 RMS(Cart)= 0.00007664 RMS(Int)= 0.00002200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002200 ITry= 1 IFail=0 DXMaxC= 4.88D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87024 0.00083 0.00126 -0.00004 0.00122 2.87146 R2 2.56843 -0.00017 0.00209 -0.00437 -0.00228 2.56614 R3 2.26909 0.00103 0.00108 -0.00129 -0.00021 2.26888 R4 2.92973 0.00083 0.00177 -0.00074 0.00102 2.93075 R5 2.07130 0.00000 0.00028 -0.00055 -0.00027 2.07102 R6 2.08083 -0.00015 0.00031 -0.00103 -0.00072 2.08011 R7 2.88531 0.00059 0.00136 -0.00114 0.00023 2.88553 R8 2.08156 -0.00019 0.00019 -0.00090 -0.00070 2.08086 R9 2.07349 0.00019 0.00043 -0.00036 0.00007 2.07356 R10 2.69854 -0.00040 0.00218 -0.00520 -0.00302 2.69552 R11 2.89195 0.00075 0.00140 -0.00060 0.00079 2.89275 R12 2.08264 0.00008 0.00036 -0.00052 -0.00016 2.08248 R13 2.07880 0.00002 0.00037 -0.00069 -0.00032 2.07848 R14 2.89130 0.00067 0.00149 -0.00123 0.00026 2.89156 R15 2.08469 0.00005 0.00042 -0.00072 -0.00030 2.08439 R16 2.08037 0.00005 0.00040 -0.00066 -0.00026 2.08011 R17 2.08042 0.00002 0.00041 -0.00077 -0.00035 2.08007 R18 2.08444 -0.00000 0.00021 -0.00044 -0.00023 2.08421 A1 2.05250 -0.00015 -0.00009 0.00352 0.00335 2.05585 A2 2.16318 -0.00059 -0.00000 -0.00379 -0.00391 2.15927 A3 2.06738 0.00074 0.00010 0.00066 0.00064 2.06802 A4 1.99795 -0.00024 0.00073 0.00108 0.00179 1.99974 A5 1.84452 0.00009 -0.00006 -0.00157 -0.00163 1.84289 A6 1.88669 0.00005 0.00008 0.00109 0.00117 1.88786 A7 1.93285 0.00024 -0.00008 -0.00017 -0.00024 1.93261 A8 1.92993 0.00009 -0.00048 0.00211 0.00162 1.93156 A9 1.86540 -0.00024 -0.00023 -0.00296 -0.00319 1.86220 A10 1.93950 -0.00022 -0.00012 -0.00172 -0.00185 1.93765 A11 1.93765 -0.00003 -0.00008 -0.00135 -0.00143 1.93622 A12 1.96042 -0.00018 0.00049 0.00012 0.00062 1.96104 A13 1.87306 -0.00022 -0.00029 -0.00342 -0.00373 1.86934 A14 1.92137 0.00013 -0.00014 0.00285 0.00270 1.92408 A15 1.82683 0.00057 0.00012 0.00367 0.00378 1.83061 A16 2.00253 0.00003 0.00067 0.00246 0.00309 2.00562 A17 1.90562 0.00009 -0.00007 0.00118 0.00113 1.90675 A18 1.89265 0.00004 -0.00010 -0.00078 -0.00087 1.89178 A19 1.91815 -0.00002 -0.00004 -0.00147 -0.00151 1.91664 A20 1.88283 -0.00008 -0.00004 -0.00060 -0.00063 1.88220 A21 1.85620 -0.00008 -0.00053 -0.00106 -0.00159 1.85460 A22 1.97190 -0.00006 0.00069 0.00015 0.00084 1.97274 A23 1.87963 -0.00000 -0.00006 0.00077 0.00070 1.88033 A24 1.91559 0.00007 -0.00010 -0.00072 -0.00082 1.91477 A25 1.92843 0.00013 0.00007 -0.00073 -0.00066 1.92777 A26 1.89996 -0.00007 -0.00017 0.00056 0.00039 1.90035 A27 1.86536 -0.00006 -0.00049 -0.00005 -0.00054 1.86482 A28 2.00103 0.00056 0.00080 0.00045 0.00122 2.00225 A29 1.90491 0.00002 -0.00006 0.00032 0.00028 1.90519 A30 1.89795 -0.00030 -0.00009 0.00009 0.00001 1.89795 A31 1.90334 -0.00011 -0.00011 -0.00025 -0.00035 1.90299 A32 1.90110 -0.00015 -0.00014 0.00102 0.00089 1.90198 A33 1.84951 -0.00006 -0.00051 -0.00182 -0.00233 1.84718 A34 2.08469 0.00128 0.00106 0.00807 0.00914 2.09383 D1 -1.15310 0.00038 0.00137 0.01609 0.01745 -1.13564 D2 2.99831 0.00015 0.00106 0.01676 0.01781 3.01613 D3 1.00610 0.00036 0.00131 0.02042 0.02173 1.02783 D4 2.00575 -0.00002 0.00084 -0.01181 -0.01096 1.99479 D5 -0.12603 -0.00024 0.00052 -0.01114 -0.01060 -0.13663 D6 -2.11824 -0.00003 0.00077 -0.00747 -0.00669 -2.12493 D7 0.04838 0.00003 -0.00097 -0.00187 -0.00288 0.04550 D8 -3.10949 0.00039 -0.00046 0.02440 0.02397 -3.08553 D9 0.31051 -0.00024 0.00061 -0.01902 -0.01840 0.29212 D10 2.47224 -0.00018 0.00100 -0.01824 -0.01723 2.45500 D11 -1.79539 -0.00020 0.00029 -0.01930 -0.01899 -1.81438 D12 2.39340 -0.00011 0.00099 -0.02044 -0.01945 2.37395 D13 -1.72806 -0.00004 0.00138 -0.01966 -0.01829 -1.74635 D14 0.28750 -0.00006 0.00067 -0.02072 -0.02005 0.26745 D15 -1.82535 -0.00020 0.00035 -0.02289 -0.02253 -1.84789 D16 0.33637 -0.00013 0.00074 -0.02212 -0.02137 0.31500 D17 2.35193 -0.00015 0.00003 -0.02317 -0.02313 2.32880 D18 1.41684 0.00034 0.00117 0.00588 0.00705 1.42389 D19 -0.71779 0.00022 0.00068 0.00617 0.00685 -0.71094 D20 -2.74238 0.00025 0.00136 0.00618 0.00754 -2.73484 D21 -2.78307 -0.00011 0.00067 -0.00044 0.00023 -2.78284 D22 1.36549 -0.00023 0.00018 -0.00015 0.00003 1.36552 D23 -0.65910 -0.00020 0.00086 -0.00014 0.00071 -0.65839 D24 -0.74433 0.00047 0.00109 0.00336 0.00445 -0.73988 D25 -2.87895 0.00035 0.00060 0.00364 0.00424 -2.87471 D26 1.37964 0.00038 0.00127 0.00366 0.00493 1.38457 D27 1.33115 -0.00033 -0.00090 -0.00373 -0.00464 1.32651 D28 -0.84008 -0.00001 -0.00099 -0.00371 -0.00470 -0.84478 D29 -2.84804 -0.00011 -0.00065 -0.00298 -0.00363 -2.85167 D30 1.07647 -0.00012 -0.00154 0.01036 0.00882 1.08530 D31 -3.06607 0.00015 -0.00116 0.01059 0.00944 -3.05663 D32 -1.05594 -0.00008 -0.00184 0.00866 0.00682 -1.04912 D33 -1.07857 -0.00025 -0.00192 0.00814 0.00623 -1.07234 D34 1.06207 0.00002 -0.00154 0.00838 0.00685 1.06892 D35 3.07220 -0.00021 -0.00222 0.00644 0.00423 3.07643 D36 -3.09541 -0.00010 -0.00125 0.01052 0.00927 -3.08614 D37 -0.95477 0.00017 -0.00087 0.01076 0.00989 -0.94488 D38 1.05536 -0.00006 -0.00155 0.00882 0.00727 1.06263 D39 -0.83250 0.00024 0.00090 0.00060 0.00151 -0.83099 D40 -2.97399 -0.00009 0.00049 0.00006 0.00056 -2.97343 D41 1.29821 0.00013 0.00123 0.00180 0.00304 1.30125 D42 1.27457 0.00029 0.00135 0.00117 0.00252 1.27709 D43 -0.86691 -0.00005 0.00094 0.00063 0.00157 -0.86535 D44 -2.87790 0.00017 0.00168 0.00237 0.00405 -2.87386 D45 -2.96525 0.00025 0.00069 0.00102 0.00172 -2.96353 D46 1.17645 -0.00008 0.00028 0.00048 0.00076 1.17721 D47 -0.83454 0.00014 0.00102 0.00223 0.00324 -0.83130 Item Value Threshold Converged? Maximum Force 0.001285 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.048824 0.001800 NO RMS Displacement 0.009411 0.001200 NO Predicted change in Energy=-4.661573D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 9 13:15:19 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013195 -0.004444 0.003655 2 6 0 0.002841 -0.001434 1.523127 3 6 0 2.420116 -0.002440 0.146741 4 6 0 0.623575 -1.264415 2.174904 5 6 0 2.729711 -1.393683 0.694641 6 6 0 1.493383 -2.110391 1.241611 7 1 0 -1.049337 0.105997 1.810288 8 1 0 1.206832 -0.966494 3.061166 9 1 0 2.369125 0.739503 0.958797 10 1 0 3.491402 -1.281874 1.484554 11 1 0 0.519175 0.907451 1.868041 12 1 0 3.204152 0.329864 -0.545275 13 1 0 -0.193436 -1.901682 2.543854 14 1 0 3.179333 -2.012712 -0.096742 15 1 0 1.811531 -3.021322 1.771307 16 1 0 0.874849 -2.454573 0.395807 17 8 0 1.218441 0.023218 -0.621350 18 8 0 -0.980304 -0.040947 -0.669522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519510 0.000000 3 C 2.411171 2.781664 0.000000 4 C 2.583489 1.550885 2.988909 0.000000 5 C 3.128404 3.171840 1.526958 2.577537 0.000000 6 C 2.856310 2.597819 2.549711 1.530777 1.530148 7 H 2.098832 1.095939 3.849188 2.193082 4.216031 8 H 3.420334 2.178646 3.300807 1.102000 2.846417 9 H 2.648804 2.542982 1.101143 2.922593 2.179515 10 H 3.990340 3.716325 2.138772 2.949799 1.103012 11 H 2.136236 1.100745 2.721094 2.195920 3.399788 12 H 3.255041 3.825759 1.097281 4.074368 2.175569 13 H 3.177235 2.165953 4.022925 1.099883 3.496061 14 H 3.750686 4.093813 2.162611 3.500317 1.100746 15 H 3.931941 3.528835 3.481844 2.158901 2.156728 16 H 2.626664 2.837100 2.909095 2.155180 2.157615 17 O 1.357945 2.465172 1.426409 3.135427 2.454258 18 O 1.200641 2.403299 3.497230 3.487128 4.177924 6 7 8 9 10 6 C 0.000000 7 H 3.420701 0.000000 8 H 2.168269 2.793784 0.000000 9 H 2.994796 3.579420 2.946406 0.000000 10 H 2.176589 4.759264 2.793641 2.371053 0.000000 11 H 3.232471 1.762354 2.325530 2.068150 3.711380 12 H 3.474843 4.867336 4.321602 1.768419 2.607761 13 H 2.141204 2.302491 1.761516 4.006867 3.883852 14 H 2.154798 5.099739 3.867520 3.057006 1.769748 15 H 1.100723 4.238657 2.500343 3.887788 2.435133 16 H 1.102919 3.501396 3.070623 3.570986 3.067073 17 O 2.845787 3.326039 3.813212 2.081827 3.362209 18 O 3.748887 2.485119 4.422469 3.805154 5.116258 11 12 13 14 15 11 H 0.000000 12 H 3.656063 0.000000 13 H 2.975864 5.105499 0.000000 14 H 4.411821 2.385259 4.284932 0.000000 15 H 4.137004 4.305392 2.422873 2.525428 0.000000 16 H 3.687436 3.750250 2.461916 2.397600 1.758004 17 O 2.732748 2.010688 3.964487 2.874947 3.917371 18 O 3.096308 4.202691 3.795693 4.638805 4.757586 16 17 18 16 H 0.000000 17 O 2.700391 0.000000 18 O 3.225231 2.200208 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=0 Diff= 7.88D-03 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 1.288465 -0.150972 -0.032620 2 6 0 0.743894 1.022652 0.764225 3 6 0 -0.714812 -1.339466 0.590362 4 6 0 -0.574961 1.621886 0.210345 5 6 0 -1.802104 -0.608456 -0.193871 6 6 0 -1.326808 0.724474 -0.775888 7 1 0 1.541574 1.774176 0.764146 8 1 0 -1.235046 1.887240 1.051938 9 1 0 -0.630370 -0.941245 1.613497 10 1 0 -2.656870 -0.449721 0.484961 11 1 0 0.615022 0.698370 1.808194 12 1 0 -0.946204 -2.408470 0.678188 13 1 0 -0.338447 2.564536 -0.304645 14 1 0 -2.161155 -1.247818 -1.014810 15 1 0 -2.194710 1.272394 -1.173534 16 1 0 -0.674032 0.525113 -1.642241 17 8 0 0.551692 -1.291231 -0.064074 18 8 0 2.323081 -0.120680 -0.641053 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0244569 2.0226885 1.4952098 Leave Link 202 at Wed Oct 9 13:15:19 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 16 primitive shells out of 226 were deleted. There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 334 primitive gaussians, 170 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 400.2062567860 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 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. R6Disp: Grimme-D2 Dispersion energy= -0.0113865811 Hartrees. Nuclear repulsion after empirical dispersion term = 400.1948702049 Hartrees. Leave Link 301 at Wed Oct 9 13:15:19 2024, MaxMem= 104857600 cpu: 0.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 162 RedAO= T EigKep= 2.38D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 18 MxSgA2= 18. Leave Link 302 at Wed Oct 9 13:15:20 2024, MaxMem= 104857600 cpu: 2.8 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 9 13:15:20 2024, MaxMem= 104857600 cpu: 0.5 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) Initial guess from the checkpoint file: "caprolactona.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 0.000277 -0.000356 0.002933 Ang= 0.34 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -368.538387278994 Leave Link 401 at Wed Oct 9 13:15:20 2024, MaxMem= 104857600 cpu: 11.7 elap: 0.8 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104794682 LenY= 104765341 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -385.018949273767 DIIS: error= 7.46D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -385.018949273767 IErMin= 1 ErrMin= 7.46D-04 ErrMax= 7.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-04 BMatP= 1.72D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.46D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.809 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=3.29D-03 OVMax= 3.14D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.09D-04 CP: 1.00D+00 E= -385.019227916809 Delta-E= -0.000278643043 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -385.019227916809 IErMin= 2 ErrMin= 1.08D-04 ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-06 BMatP= 1.72D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: -0.184D+00 0.118D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.183D+00 0.118D+01 Gap= 0.433 Goal= None Shift= 0.000 RMSDP=3.20D-05 MaxDP=9.09D-04 DE=-2.79D-04 OVMax= 1.08D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.87D-05 CP: 1.00D+00 1.24D+00 E= -385.019243775286 Delta-E= -0.000015858476 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -385.019243775286 IErMin= 3 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-06 BMatP= 7.49D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.959D-01 0.515D+00 0.581D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.958D-01 0.514D+00 0.582D+00 Gap= 0.433 Goal= None Shift= 0.000 RMSDP=8.45D-06 MaxDP=3.71D-04 DE=-1.59D-05 OVMax= 4.82D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -385.019239713876 Delta-E= 0.000004061410 Rises=F Damp=F DIIS: error= 3.89D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -385.019239713876 IErMin= 1 ErrMin= 3.89D-05 ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-07 BMatP= 4.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.433 Goal= None Shift= 0.000 RMSDP=8.45D-06 MaxDP=3.71D-04 DE= 4.06D-06 OVMax= 3.44D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.92D-06 CP: 1.00D+00 E= -385.019239778016 Delta-E= -0.000000064140 Rises=F Damp=F DIIS: error= 5.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -385.019239778016 IErMin= 1 ErrMin= 3.89D-05 ErrMax= 5.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-07 BMatP= 4.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D+00 0.452D+00 Coeff: 0.548D+00 0.452D+00 Gap= 0.433 Goal= None Shift= 0.000 RMSDP=3.58D-06 MaxDP=1.40D-04 DE=-6.41D-08 OVMax= 2.32D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.23D-06 CP: 1.00D+00 8.04D-01 E= -385.019240236084 Delta-E= -0.000000458069 Rises=F Damp=F DIIS: error= 5.78D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -385.019240236084 IErMin= 3 ErrMin= 5.78D-06 ErrMax= 5.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 4.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.809D-01 0.623D-01 0.102D+01 Coeff: -0.809D-01 0.623D-01 0.102D+01 Gap= 0.433 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=4.43D-05 DE=-4.58D-07 OVMax= 6.24D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.38D-07 CP: 1.00D+00 9.16D-01 1.10D+00 E= -385.019240256455 Delta-E= -0.000000020371 Rises=F Damp=F DIIS: error= 3.25D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -385.019240256455 IErMin= 4 ErrMin= 3.25D-06 ErrMax= 3.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-09 BMatP= 1.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.759D-01 0.142D-02 0.497D+00 0.577D+00 Coeff: -0.759D-01 0.142D-02 0.497D+00 0.577D+00 Gap= 0.433 Goal= None Shift= 0.000 RMSDP=3.69D-07 MaxDP=1.27D-05 DE=-2.04D-08 OVMax= 1.91D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.22D-07 CP: 1.00D+00 9.30D-01 1.14D+00 9.84D-01 E= -385.019240260351 Delta-E= -0.000000003896 Rises=F Damp=F DIIS: error= 9.39D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -385.019240260351 IErMin= 5 ErrMin= 9.39D-07 ErrMax= 9.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-10 BMatP= 3.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.550D-02-0.121D-01-0.140D+00 0.113D+00 0.103D+01 Coeff: 0.550D-02-0.121D-01-0.140D+00 0.113D+00 0.103D+01 Gap= 0.433 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=7.21D-06 DE=-3.90D-09 OVMax= 1.85D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.99D-08 CP: 1.00D+00 9.40D-01 1.16D+00 1.20D+00 1.22D+00 E= -385.019240261032 Delta-E= -0.000000000681 Rises=F Damp=F DIIS: error= 2.61D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -385.019240261032 IErMin= 6 ErrMin= 2.61D-07 ErrMax= 2.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 2.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.686D-02-0.339D-02-0.721D-01-0.126D-01 0.240D+00 0.842D+00 Coeff: 0.686D-02-0.339D-02-0.721D-01-0.126D-01 0.240D+00 0.842D+00 Gap= 0.433 Goal= None Shift= 0.000 RMSDP=5.82D-08 MaxDP=1.30D-06 DE=-6.81D-10 OVMax= 5.89D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.24D-08 CP: 1.00D+00 9.41D-01 1.17D+00 1.25D+00 1.30D+00 CP: 1.17D+00 E= -385.019240261089 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -385.019240261089 IErMin= 7 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-12 BMatP= 1.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.775D-03 0.622D-03 0.125D-02-0.180D-01-0.776D-01 0.197D+00 Coeff-Com: 0.896D+00 Coeff: 0.775D-03 0.622D-03 0.125D-02-0.180D-01-0.776D-01 0.197D+00 Coeff: 0.896D+00 Gap= 0.433 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=6.88D-07 DE=-5.73D-11 OVMax= 2.79D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 1.00D+00 9.41D-01 1.17D+00 1.27D+00 1.33D+00 CP: 1.36D+00 1.22D+00 E= -385.019240261106 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 4.90D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -385.019240261106 IErMin= 8 ErrMin= 4.90D-08 ErrMax= 4.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-13 BMatP= 3.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.813D-03 0.146D-01 0.368D-03-0.547D-01-0.127D+00 Coeff-Com: 0.870D-01 0.108D+01 Coeff: -0.121D-02 0.813D-03 0.146D-01 0.368D-03-0.547D-01-0.127D+00 Coeff: 0.870D-01 0.108D+01 Gap= 0.433 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=3.96D-07 DE=-1.73D-11 OVMax= 1.44D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.36D-09 CP: 1.00D+00 9.41D-01 1.17D+00 1.27D+00 1.35D+00 CP: 1.45D+00 1.47D+00 1.30D+00 E= -385.019240261101 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 1.00D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -385.019240261106 IErMin= 9 ErrMin= 1.00D-08 ErrMax= 1.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-14 BMatP= 3.60D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-03 0.198D-04 0.118D-02 0.113D-02 0.504D-03-0.218D-01 Coeff-Com: -0.618D-01 0.753D-01 0.101D+01 Coeff: -0.172D-03 0.198D-04 0.118D-02 0.113D-02 0.504D-03-0.218D-01 Coeff: -0.618D-01 0.753D-01 0.101D+01 Gap= 0.433 Goal= None Shift= 0.000 RMSDP=2.86D-09 MaxDP=9.10D-08 DE= 5.46D-12 OVMax= 3.02D-07 SCF Done: E(RwB97XD) = -385.019240261 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0067 KE= 3.824664930286D+02 PE=-1.698460869489D+03 EE= 5.307802659947D+02 Leave Link 502 at Wed Oct 9 13:15:36 2024, MaxMem= 104857600 cpu: 250.3 elap: 15.7 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed Oct 9 13:15:36 2024, MaxMem= 104857600 cpu: 1.9 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 9 13:15:36 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Oct 9 13:15:40 2024, MaxMem= 104857600 cpu: 51.5 elap: 3.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l716.exe) Dipole =-1.50925230D+00 4.04923211D-01 7.79636437D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001173369 -0.003249714 -0.000173235 2 6 0.000083661 0.001115739 0.000119600 3 6 -0.000646568 0.000230125 -0.000384366 4 6 -0.000043090 -0.000045606 0.000023060 5 6 0.000210934 -0.000188874 0.000011056 6 6 -0.000021956 -0.000226077 -0.000028769 7 1 -0.000121170 0.000087678 -0.000105222 8 1 0.000163041 -0.000030411 0.000094086 9 1 -0.000132695 0.000291724 0.000384698 10 1 0.000116916 -0.000033028 0.000082989 11 1 0.000303880 0.000231514 0.000264655 12 1 0.000185720 0.000153915 -0.000009833 13 1 -0.000069837 -0.000018527 0.000171634 14 1 0.000102367 -0.000110497 -0.000075822 15 1 -0.000008151 -0.000162057 0.000070890 16 1 -0.000050957 -0.000116228 -0.000050012 17 8 0.000068149 0.000880305 0.000303617 18 8 -0.001313610 0.001190018 -0.000699023 ------------------------------------------------------------------- Cartesian Forces: Max 0.003249714 RMS 0.000596613 Leave Link 716 at Wed Oct 9 13:15:40 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001442138 RMS 0.000293210 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29321D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.94D-06 DEPred=-4.66D-05 R= 1.27D-01 Trust test= 1.27D-01 RLast= 8.16D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00257 0.00433 0.01003 0.01398 0.02172 Eigenvalues --- 0.02619 0.03588 0.03706 0.03954 0.04730 Eigenvalues --- 0.04838 0.05158 0.05324 0.05728 0.07371 Eigenvalues --- 0.07965 0.08367 0.08629 0.08666 0.09392 Eigenvalues --- 0.09910 0.11679 0.12086 0.12532 0.13355 Eigenvalues --- 0.17859 0.18930 0.21786 0.23558 0.24024 Eigenvalues --- 0.26486 0.27744 0.28463 0.28692 0.30314 Eigenvalues --- 0.33171 0.33253 0.33301 0.33396 0.33413 Eigenvalues --- 0.33455 0.33547 0.33670 0.33955 0.34471 Eigenvalues --- 0.34920 0.46962 1.06050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.96244039D-05. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -5.94D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7385203051D-02 NUsed= 2 OKEnD=F EnDIS=F InvSVX: RCond= 1.60D-03 Info= 0 Equed=N FErr= 2.59D-15 BErr= 1.86D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.08198 -0.08198 Iteration 1 RMS(Cart)= 0.00666299 RMS(Int)= 0.00005518 Iteration 2 RMS(Cart)= 0.00005006 RMS(Int)= 0.00003433 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003433 ITry= 1 IFail=0 DXMaxC= 2.34D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87146 0.00044 0.00010 0.00023 0.00035 2.87180 R2 2.56614 -0.00038 -0.00019 -0.00301 -0.00319 2.56296 R3 2.26888 0.00144 -0.00002 -0.00008 -0.00010 2.26878 R4 2.93075 0.00041 0.00008 -0.00004 0.00005 2.93080 R5 2.07102 0.00010 -0.00002 -0.00017 -0.00019 2.07083 R6 2.08011 0.00042 -0.00006 0.00002 -0.00004 2.08006 R7 2.88553 0.00062 0.00002 0.00062 0.00063 2.88616 R8 2.08086 0.00049 -0.00006 0.00019 0.00013 2.08099 R9 2.07356 0.00019 0.00001 0.00004 0.00005 2.07361 R10 2.69552 -0.00018 -0.00025 -0.00310 -0.00335 2.69217 R11 2.89275 0.00026 0.00007 0.00028 0.00034 2.89309 R12 2.08248 0.00015 -0.00001 -0.00008 -0.00009 2.08238 R13 2.07848 0.00012 -0.00003 -0.00022 -0.00024 2.07823 R14 2.89156 0.00026 0.00002 0.00018 0.00019 2.89175 R15 2.08439 0.00014 -0.00002 -0.00021 -0.00023 2.08416 R16 2.08011 0.00016 -0.00002 -0.00015 -0.00017 2.07994 R17 2.08007 0.00017 -0.00003 -0.00020 -0.00023 2.07984 R18 2.08421 0.00010 -0.00002 -0.00010 -0.00012 2.08410 A1 2.05585 -0.00051 0.00027 -0.00107 -0.00095 2.05490 A2 2.15927 0.00010 -0.00032 -0.00075 -0.00128 2.15799 A3 2.06802 0.00042 0.00005 0.00218 0.00203 2.07005 A4 1.99974 0.00001 0.00015 -0.00196 -0.00181 1.99793 A5 1.84289 -0.00015 -0.00013 -0.00041 -0.00056 1.84234 A6 1.88786 0.00017 0.00010 0.00131 0.00141 1.88927 A7 1.93261 0.00009 -0.00002 0.00170 0.00168 1.93429 A8 1.93156 -0.00013 0.00013 0.00031 0.00044 1.93200 A9 1.86220 0.00003 -0.00026 -0.00093 -0.00119 1.86102 A10 1.93765 -0.00003 -0.00015 -0.00182 -0.00198 1.93567 A11 1.93622 -0.00006 -0.00012 0.00003 -0.00008 1.93614 A12 1.96104 0.00022 0.00005 0.00061 0.00065 1.96169 A13 1.86934 0.00001 -0.00031 -0.00196 -0.00227 1.86707 A14 1.92408 -0.00005 0.00022 0.00094 0.00116 1.92524 A15 1.83061 -0.00010 0.00031 0.00231 0.00262 1.83324 A16 2.00562 0.00006 0.00025 -0.00028 -0.00005 2.00557 A17 1.90675 0.00006 0.00009 0.00084 0.00094 1.90769 A18 1.89178 -0.00004 -0.00007 0.00043 0.00036 1.89214 A19 1.91664 -0.00016 -0.00012 -0.00135 -0.00147 1.91517 A20 1.88220 0.00010 -0.00005 0.00086 0.00082 1.88302 A21 1.85460 -0.00002 -0.00013 -0.00050 -0.00063 1.85397 A22 1.97274 -0.00008 0.00007 0.00012 0.00016 1.97290 A23 1.88033 0.00008 0.00006 -0.00018 -0.00013 1.88021 A24 1.91477 0.00001 -0.00007 0.00045 0.00040 1.91517 A25 1.92777 -0.00011 -0.00005 -0.00132 -0.00136 1.92641 A26 1.90035 0.00014 0.00003 0.00116 0.00120 1.90155 A27 1.86482 -0.00004 -0.00004 -0.00027 -0.00032 1.86450 A28 2.00225 -0.00067 0.00010 -0.00088 -0.00081 2.00143 A29 1.90519 0.00015 0.00002 0.00059 0.00063 1.90582 A30 1.89795 0.00024 0.00000 0.00013 0.00014 1.89809 A31 1.90299 0.00022 -0.00003 0.00041 0.00038 1.90337 A32 1.90198 0.00023 0.00007 0.00080 0.00089 1.90288 A33 1.84718 -0.00014 -0.00019 -0.00108 -0.00128 1.84590 A34 2.09383 -0.00015 0.00075 0.00138 0.00214 2.09597 D1 -1.13564 -0.00070 0.00143 -0.00835 -0.00691 -1.14256 D2 3.01613 -0.00070 0.00146 -0.00899 -0.00752 3.00861 D3 1.02783 -0.00074 0.00178 -0.00832 -0.00653 1.02130 D4 1.99479 0.00056 -0.00090 0.02978 0.02887 2.02366 D5 -0.13663 0.00056 -0.00087 0.02914 0.02826 -0.10837 D6 -2.12493 0.00052 -0.00055 0.02981 0.02926 -2.09567 D7 0.04550 0.00046 -0.00024 0.01865 0.01842 0.06392 D8 -3.08553 -0.00073 0.00196 -0.01742 -0.01549 -3.10101 D9 0.29212 0.00019 -0.00151 -0.00723 -0.00873 0.28339 D10 2.45500 0.00007 -0.00141 -0.00856 -0.00996 2.44504 D11 -1.81438 0.00005 -0.00156 -0.00847 -0.01002 -1.82440 D12 2.37395 0.00006 -0.00159 -0.00787 -0.00946 2.36449 D13 -1.74635 -0.00006 -0.00150 -0.00920 -0.01070 -1.75705 D14 0.26745 -0.00007 -0.00164 -0.00911 -0.01075 0.25670 D15 -1.84789 0.00006 -0.00185 -0.00776 -0.00960 -1.85749 D16 0.31500 -0.00006 -0.00175 -0.00908 -0.01084 0.30416 D17 2.32880 -0.00007 -0.00190 -0.00900 -0.01089 2.31791 D18 1.42389 -0.00014 0.00058 -0.00705 -0.00648 1.41741 D19 -0.71094 -0.00001 0.00056 -0.00534 -0.00477 -0.71571 D20 -2.73484 -0.00001 0.00062 -0.00515 -0.00453 -2.73938 D21 -2.78284 -0.00020 0.00002 -0.01067 -0.01065 -2.79349 D22 1.36552 -0.00006 0.00000 -0.00895 -0.00895 1.35657 D23 -0.65839 -0.00006 0.00006 -0.00877 -0.00871 -0.66709 D24 -0.73988 -0.00022 0.00036 -0.00736 -0.00699 -0.74687 D25 -2.87471 -0.00009 0.00035 -0.00564 -0.00529 -2.87999 D26 1.38457 -0.00009 0.00040 -0.00546 -0.00505 1.37952 D27 1.32651 0.00014 -0.00038 -0.00891 -0.00931 1.31720 D28 -0.84478 0.00005 -0.00039 -0.00769 -0.00808 -0.85286 D29 -2.85167 0.00012 -0.00030 -0.00707 -0.00737 -2.85904 D30 1.08530 0.00002 0.00072 0.00377 0.00450 1.08980 D31 -3.05663 -0.00005 0.00077 0.00413 0.00491 -3.05172 D32 -1.04912 0.00000 0.00056 0.00323 0.00380 -1.04532 D33 -1.07234 0.00003 0.00051 0.00394 0.00446 -1.06788 D34 1.06892 -0.00005 0.00056 0.00431 0.00487 1.07379 D35 3.07643 0.00000 0.00035 0.00341 0.00376 3.08019 D36 -3.08614 0.00008 0.00076 0.00477 0.00553 -3.08061 D37 -0.94488 0.00001 0.00081 0.00513 0.00594 -0.93894 D38 1.06263 0.00006 0.00060 0.00423 0.00483 1.06746 D39 -0.83099 -0.00003 0.00012 0.00683 0.00697 -0.82402 D40 -2.97343 0.00007 0.00005 0.00636 0.00642 -2.96700 D41 1.30125 -0.00001 0.00025 0.00700 0.00726 1.30850 D42 1.27709 -0.00007 0.00021 0.00573 0.00594 1.28304 D43 -0.86535 0.00004 0.00013 0.00527 0.00540 -0.85995 D44 -2.87386 -0.00004 0.00033 0.00590 0.00623 -2.86763 D45 -2.96353 -0.00010 0.00014 0.00533 0.00548 -2.95805 D46 1.17721 0.00001 0.00006 0.00487 0.00494 1.18215 D47 -0.83130 -0.00007 0.00027 0.00551 0.00577 -0.82553 Item Value Threshold Converged? Maximum Force 0.001442 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.023428 0.001800 NO RMS Displacement 0.006672 0.001200 NO Predicted change in Energy=-4.504572D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 9 13:15:40 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014515 -0.012609 0.000799 2 6 0 -0.000276 -0.004019 1.520396 3 6 0 2.419575 -0.002090 0.149290 4 6 0 0.626411 -1.262030 2.176140 5 6 0 2.728573 -1.396087 0.691423 6 6 0 1.493436 -2.111455 1.243097 7 1 0 -1.053886 0.099021 1.803498 8 1 0 1.214717 -0.958777 3.057178 9 1 0 2.368891 0.734832 0.966021 10 1 0 3.493492 -1.288335 1.478602 11 1 0 0.509172 0.908883 1.864868 12 1 0 3.206199 0.334638 -0.537671 13 1 0 -0.186979 -1.898477 2.554016 14 1 0 3.174060 -2.013566 -0.103377 15 1 0 1.812338 -3.021290 1.773976 16 1 0 0.872523 -2.458462 0.400276 17 8 0 1.220208 0.027993 -0.618954 18 8 0 -0.978381 -0.028549 -0.673973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519694 0.000000 3 C 2.409663 2.781297 0.000000 4 C 2.582166 1.550913 2.985131 0.000000 5 C 3.123634 3.173590 1.527291 2.577100 0.000000 6 C 2.852309 2.597953 2.550209 1.530956 1.530248 7 H 2.098492 1.095837 3.848579 2.194247 4.216523 8 H 3.417188 2.179329 3.289794 1.101950 2.842499 9 H 2.652058 2.542869 1.101214 2.913432 2.178438 10 H 3.989318 3.722584 2.138877 2.950831 1.102888 11 H 2.137426 1.100722 2.724466 2.196247 3.408167 12 H 3.255362 3.825155 1.097306 4.070557 2.175824 13 H 3.180568 2.166149 4.021581 1.099753 3.496011 14 H 3.741311 4.092839 2.163129 3.500218 1.100657 15 H 3.927911 3.528994 3.481940 2.159434 2.157010 16 H 2.622585 2.835619 2.913782 2.155392 2.158316 17 O 1.356259 2.463215 1.424635 3.135173 2.453621 18 O 1.200588 2.402612 3.496364 3.495708 4.180427 6 7 8 9 10 6 C 0.000000 7 H 3.418934 0.000000 8 H 2.167313 2.799502 0.000000 9 H 2.990743 3.580646 2.928031 0.000000 10 H 2.175595 4.765392 2.791653 2.370795 0.000000 11 H 3.236946 1.761476 2.325415 2.072866 3.726008 12 H 3.476790 4.866715 4.308349 1.767011 2.604215 13 H 2.141883 2.303216 1.760954 3.998564 3.882609 14 H 2.155706 5.096541 3.865322 3.057057 1.769365 15 H 1.100604 4.237034 2.501543 3.882137 2.432417 16 H 1.102857 3.495826 3.070062 3.571597 3.066180 17 O 2.849408 3.323376 3.806271 2.081163 3.361589 18 O 3.758129 2.481902 4.426792 3.804807 5.120379 11 12 13 14 15 11 H 0.000000 12 H 3.657309 0.000000 13 H 2.973352 5.104801 0.000000 14 H 4.417729 2.388244 4.286206 0.000000 15 H 4.141589 4.306833 2.422073 2.528685 0.000000 16 H 3.689995 3.758617 2.464695 2.397639 1.757008 17 O 2.729636 2.011169 3.969786 2.872512 3.921079 18 O 3.088253 4.202522 3.813510 4.637741 4.768339 16 17 18 16 H 0.000000 17 O 2.709644 0.000000 18 O 3.237951 2.200004 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=0 Diff= 6.32D-03 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 1.284933 -0.144616 -0.042725 2 6 0 0.742393 1.027229 0.758461 3 6 0 -0.709026 -1.339477 0.592028 4 6 0 -0.583681 1.618932 0.213719 5 6 0 -1.799064 -0.616285 -0.196278 6 6 0 -1.332285 0.721209 -0.774974 7 1 0 1.537464 1.781332 0.751391 8 1 0 -1.243593 1.872845 1.058905 9 1 0 -0.629334 -0.935802 1.613481 10 1 0 -2.657153 -0.463721 0.479569 11 1 0 0.623757 0.704386 1.804065 12 1 0 -0.937628 -2.408499 0.686957 13 1 0 -0.357677 2.567217 -0.295333 14 1 0 -2.151046 -1.258060 -1.018275 15 1 0 -2.203556 1.265531 -1.169852 16 1 0 -0.680178 0.529233 -1.643418 17 8 0 0.556690 -1.288647 -0.059865 18 8 0 2.328225 -0.118405 -0.636244 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0290431 2.0208022 1.4936751 Leave Link 202 at Wed Oct 9 13:15:40 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 16 primitive shells out of 226 were deleted. There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 334 primitive gaussians, 170 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 400.2427723708 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 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. R6Disp: Grimme-D2 Dispersion energy= -0.0113841280 Hartrees. Nuclear repulsion after empirical dispersion term = 400.2313882428 Hartrees. Leave Link 301 at Wed Oct 9 13:15:40 2024, MaxMem= 104857600 cpu: 0.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 162 RedAO= T EigKep= 2.37D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 18 MxSgA2= 18. Leave Link 302 at Wed Oct 9 13:15:40 2024, MaxMem= 104857600 cpu: 2.8 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 9 13:15:40 2024, MaxMem= 104857600 cpu: 0.4 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) Initial guess from the checkpoint file: "caprolactona.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.000402 -0.000164 -0.001786 Ang= 0.21 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -368.538032230605 Leave Link 401 at Wed Oct 9 13:15:41 2024, MaxMem= 104857600 cpu: 11.7 elap: 0.8 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104794682 LenY= 104765341 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -385.018988716836 DIIS: error= 6.64D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -385.018988716836 IErMin= 1 ErrMin= 6.64D-04 ErrMax= 6.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.64D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.808 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=3.24D-03 OVMax= 3.62D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.13D-04 CP: 1.00D+00 E= -385.019250024947 Delta-E= -0.000261308111 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -385.019250024947 IErMin= 2 ErrMin= 1.46D-04 ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-06 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: -0.187D+00 0.119D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.187D+00 0.119D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=3.37D-05 MaxDP=8.84D-04 DE=-2.61D-04 OVMax= 1.47D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.74D-05 CP: 1.00D+00 1.25D+00 E= -385.019266831724 Delta-E= -0.000016806776 Rises=F Damp=F DIIS: error= 7.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -385.019266831724 IErMin= 3 ErrMin= 7.47D-05 ErrMax= 7.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 7.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.815D-01 0.417D+00 0.664D+00 Coeff: -0.815D-01 0.417D+00 0.664D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=8.31D-06 MaxDP=2.97D-04 DE=-1.68D-05 OVMax= 4.21D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -385.019261790783 Delta-E= 0.000005040941 Rises=F Damp=F DIIS: error= 5.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -385.019261790783 IErMin= 1 ErrMin= 5.07D-05 ErrMax= 5.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-07 BMatP= 5.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.433 Goal= None Shift= 0.000 RMSDP=8.31D-06 MaxDP=2.97D-04 DE= 5.04D-06 OVMax= 4.18D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.60D-06 CP: 1.00D+00 E= -385.019261775319 Delta-E= 0.000000015463 Rises=F Damp=F DIIS: error= 6.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -385.019261790783 IErMin= 1 ErrMin= 5.07D-05 ErrMax= 6.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-07 BMatP= 5.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.563D+00 0.437D+00 Coeff: 0.563D+00 0.437D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=4.08D-06 MaxDP=1.52D-04 DE= 1.55D-08 OVMax= 2.63D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.51D-06 CP: 1.00D+00 7.58D-01 E= -385.019262412840 Delta-E= -0.000000637520 Rises=F Damp=F DIIS: error= 6.22D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -385.019262412840 IErMin= 3 ErrMin= 6.22D-06 ErrMax= 6.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 5.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.768D-01 0.325D-01 0.104D+01 Coeff: -0.768D-01 0.325D-01 0.104D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=1.45D-06 MaxDP=3.86D-05 DE=-6.38D-07 OVMax= 1.22D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.29D-07 CP: 1.00D+00 8.68D-01 1.17D+00 E= -385.019262440102 Delta-E= -0.000000027262 Rises=F Damp=F DIIS: error= 3.60D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -385.019262440102 IErMin= 4 ErrMin= 3.60D-06 ErrMax= 3.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-09 BMatP= 1.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.847D-01-0.195D-01 0.520D+00 0.585D+00 Coeff: -0.847D-01-0.195D-01 0.520D+00 0.585D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=4.68D-07 MaxDP=1.88D-05 DE=-2.73D-08 OVMax= 3.91D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 3.81D-07 CP: 1.00D+00 8.86D-01 1.23D+00 1.09D+00 E= -385.019262446365 Delta-E= -0.000000006263 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -385.019262446365 IErMin= 5 ErrMin= 1.57D-06 ErrMax= 1.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-10 BMatP= 4.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-01-0.931D-02-0.234D+00 0.522D-01 0.118D+01 Coeff: 0.139D-01-0.931D-02-0.234D+00 0.522D-01 0.118D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=4.10D-07 MaxDP=1.06D-05 DE=-6.26D-09 OVMax= 4.45D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 9.02D-01 1.27D+00 1.42D+00 1.36D+00 E= -385.019262448104 Delta-E= -0.000000001740 Rises=F Damp=F DIIS: error= 3.94D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -385.019262448104 IErMin= 6 ErrMin= 3.94D-07 ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-11 BMatP= 4.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-01-0.831D-03-0.994D-01-0.345D-01 0.269D+00 0.855D+00 Coeff: 0.102D-01-0.831D-03-0.994D-01-0.345D-01 0.269D+00 0.855D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=9.28D-08 MaxDP=2.61D-06 DE=-1.74D-09 OVMax= 1.04D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.04D-08 CP: 1.00D+00 9.04D-01 1.27D+00 1.49D+00 1.46D+00 CP: 1.20D+00 E= -385.019262448214 Delta-E= -0.000000000109 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -385.019262448214 IErMin= 7 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-12 BMatP= 3.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-03 0.104D-02 0.157D-01-0.139D-01-0.116D+00 0.163D+00 Coeff-Com: 0.950D+00 Coeff: -0.331D-03 0.104D-02 0.157D-01-0.139D-01-0.116D+00 0.163D+00 Coeff: 0.950D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=3.47D-08 MaxDP=1.07D-06 DE=-1.09D-10 OVMax= 3.64D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 9.04D-01 1.27D+00 1.51D+00 1.50D+00 CP: 1.39D+00 1.18D+00 E= -385.019262448231 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 3.34D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -385.019262448231 IErMin= 8 ErrMin= 3.34D-08 ErrMax= 3.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-13 BMatP= 4.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-02 0.431D-03 0.176D-01 0.138D-02-0.632D-01-0.781D-01 Coeff-Com: 0.181D+00 0.942D+00 Coeff: -0.145D-02 0.431D-03 0.176D-01 0.138D-02-0.632D-01-0.781D-01 Coeff: 0.181D+00 0.942D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=3.21D-07 DE=-1.74D-11 OVMax= 1.01D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.52D-09 CP: 1.00D+00 9.05D-01 1.27D+00 1.52D+00 1.51D+00 CP: 1.45D+00 1.33D+00 1.13D+00 E= -385.019262448233 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 7.76D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -385.019262448233 IErMin= 9 ErrMin= 7.76D-09 ErrMax= 7.76D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-14 BMatP= 4.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.645D-04-0.468D-04-0.116D-03 0.827D-03 0.414D-02-0.125D-01 Coeff-Com: -0.507D-01 0.452D-01 0.101D+01 Coeff: -0.645D-04-0.468D-04-0.116D-03 0.827D-03 0.414D-02-0.125D-01 Coeff: -0.507D-01 0.452D-01 0.101D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=2.10D-09 MaxDP=5.43D-08 DE=-2.05D-12 OVMax= 1.53D-07 SCF Done: E(RwB97XD) = -385.019262448 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0067 KE= 3.824721758605D+02 PE=-1.698532114200D+03 EE= 5.308092876483D+02 Leave Link 502 at Wed Oct 9 13:15:57 2024, MaxMem= 104857600 cpu: 250.7 elap: 15.7 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed Oct 9 13:15:57 2024, MaxMem= 104857600 cpu: 1.9 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 9 13:15:57 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Oct 9 13:16:00 2024, MaxMem= 104857600 cpu: 51.2 elap: 3.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l716.exe) Dipole =-1.51619849D+00 4.01970970D-01 7.70748486D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000318108 0.001879137 0.000956487 2 6 0.000114486 -0.000749596 0.000087130 3 6 0.000154266 -0.000219050 0.000597019 4 6 0.000063785 0.000024421 0.000492315 5 6 0.000236610 -0.000068277 0.000008975 6 6 -0.000213688 -0.000132448 -0.000133273 7 1 -0.000183479 -0.000074394 -0.000043029 8 1 0.000174207 -0.000010237 0.000194079 9 1 -0.000335943 0.000359835 0.000417184 10 1 0.000202896 0.000057875 0.000102197 11 1 0.000403075 0.000270182 -0.000144512 12 1 0.000011579 0.000030177 -0.000249568 13 1 -0.000107259 -0.000116980 0.000164628 14 1 0.000063166 -0.000160497 -0.000142177 15 1 0.000053432 -0.000169788 0.000154643 16 1 -0.000125268 -0.000062686 -0.000183551 17 8 0.000394406 -0.000228138 -0.001224856 18 8 -0.001224379 -0.000629536 -0.001053692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001879137 RMS 0.000466898 Leave Link 716 at Wed Oct 9 13:16:00 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001612993 RMS 0.000289623 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28962D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.22D-05 DEPred=-4.50D-05 R= 4.93D-01 Trust test= 4.93D-01 RLast= 7.36D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00220 0.00444 0.01120 0.01542 0.02582 Eigenvalues --- 0.02682 0.03607 0.03831 0.04237 0.04729 Eigenvalues --- 0.04881 0.05180 0.05311 0.05674 0.07402 Eigenvalues --- 0.08105 0.08372 0.08585 0.08662 0.09493 Eigenvalues --- 0.10346 0.11703 0.12072 0.12536 0.13437 Eigenvalues --- 0.18439 0.19749 0.21812 0.23124 0.26307 Eigenvalues --- 0.26755 0.27799 0.28331 0.28819 0.29424 Eigenvalues --- 0.33165 0.33262 0.33278 0.33391 0.33403 Eigenvalues --- 0.33449 0.33527 0.33720 0.33971 0.34270 Eigenvalues --- 0.36497 0.46781 1.07624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.26164849D-05. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -2.22D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2701511847D-02 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 4.44D-04 Info= 0 Equed=N FErr= 1.73D-15 BErr= 4.21D-17 DidBck=T Rises=F RFO-DIIS coefs: 0.79439 0.24222 -0.03661 Iteration 1 RMS(Cart)= 0.00264955 RMS(Int)= 0.00000795 Iteration 2 RMS(Cart)= 0.00000756 RMS(Int)= 0.00000489 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000489 ITry= 1 IFail=0 DXMaxC= 1.20D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87180 0.00044 -0.00003 0.00126 0.00123 2.87304 R2 2.56296 0.00062 0.00057 0.00080 0.00137 2.56433 R3 2.26878 0.00161 0.00001 0.00108 0.00110 2.26988 R4 2.93080 0.00046 0.00003 0.00143 0.00145 2.93225 R5 2.07083 0.00016 0.00003 0.00030 0.00033 2.07116 R6 2.08006 0.00037 -0.00002 0.00073 0.00071 2.08077 R7 2.88616 0.00044 -0.00012 0.00110 0.00098 2.88714 R8 2.08099 0.00057 -0.00005 0.00099 0.00094 2.08193 R9 2.07361 0.00017 -0.00001 0.00038 0.00037 2.07398 R10 2.69217 0.00059 0.00058 0.00083 0.00142 2.69358 R11 2.89309 0.00022 -0.00004 0.00065 0.00061 2.89370 R12 2.08238 0.00025 0.00001 0.00045 0.00047 2.08285 R13 2.07823 0.00020 0.00004 0.00039 0.00043 2.07866 R14 2.89175 0.00030 -0.00003 0.00089 0.00086 2.89261 R15 2.08416 0.00022 0.00004 0.00043 0.00046 2.08462 R16 2.07994 0.00022 0.00003 0.00043 0.00045 2.08039 R17 2.07984 0.00023 0.00003 0.00045 0.00048 2.08032 R18 2.08410 0.00023 0.00002 0.00039 0.00040 2.08450 A1 2.05490 -0.00037 0.00032 -0.00166 -0.00132 2.05357 A2 2.15799 0.00039 0.00012 0.00114 0.00129 2.15928 A3 2.07005 -0.00001 -0.00039 0.00057 0.00021 2.07025 A4 1.99793 0.00078 0.00044 0.00158 0.00202 1.99995 A5 1.84234 -0.00024 0.00005 -0.00030 -0.00025 1.84209 A6 1.88927 -0.00043 -0.00025 -0.00137 -0.00162 1.88765 A7 1.93429 -0.00023 -0.00035 0.00014 -0.00021 1.93409 A8 1.93200 -0.00013 -0.00003 -0.00086 -0.00090 1.93110 A9 1.86102 0.00022 0.00013 0.00078 0.00091 1.86192 A10 1.93567 0.00000 0.00034 0.00040 0.00074 1.93642 A11 1.93614 -0.00011 -0.00004 0.00022 0.00018 1.93633 A12 1.96169 0.00055 -0.00011 0.00020 0.00009 1.96178 A13 1.86707 0.00014 0.00033 0.00076 0.00109 1.86816 A14 1.92524 -0.00021 -0.00014 -0.00092 -0.00106 1.92418 A15 1.83324 -0.00040 -0.00040 -0.00069 -0.00109 1.83214 A16 2.00557 -0.00012 0.00012 -0.00056 -0.00044 2.00513 A17 1.90769 0.00011 -0.00015 0.00020 0.00005 1.90774 A18 1.89214 0.00004 -0.00011 0.00059 0.00048 1.89262 A19 1.91517 -0.00005 0.00025 -0.00052 -0.00028 1.91490 A20 1.88302 0.00007 -0.00019 0.00061 0.00041 1.88344 A21 1.85397 -0.00005 0.00007 -0.00027 -0.00020 1.85377 A22 1.97290 0.00004 -0.00000 -0.00072 -0.00072 1.97218 A23 1.88021 0.00001 0.00005 -0.00025 -0.00020 1.88001 A24 1.91517 -0.00005 -0.00011 0.00063 0.00051 1.91569 A25 1.92641 -0.00010 0.00026 0.00006 0.00031 1.92672 A26 1.90155 0.00009 -0.00023 0.00040 0.00016 1.90172 A27 1.86450 -0.00000 0.00005 -0.00008 -0.00003 1.86447 A28 2.00143 -0.00047 0.00021 -0.00131 -0.00110 2.00034 A29 1.90582 0.00004 -0.00012 0.00018 0.00006 1.90587 A30 1.89809 0.00022 -0.00003 0.00030 0.00028 1.89837 A31 1.90337 0.00015 -0.00009 0.00041 0.00032 1.90369 A32 1.90288 0.00015 -0.00015 0.00032 0.00016 1.90304 A33 1.84590 -0.00006 0.00018 0.00021 0.00039 1.84629 A34 2.09597 -0.00055 -0.00011 -0.00285 -0.00296 2.09302 D1 -1.14256 0.00017 0.00206 -0.00112 0.00095 -1.14161 D2 3.00861 0.00016 0.00220 -0.00206 0.00014 3.00875 D3 1.02130 0.00022 0.00214 -0.00219 -0.00005 1.02125 D4 2.02366 -0.00033 -0.00634 -0.00356 -0.00989 2.01377 D5 -0.10837 -0.00034 -0.00620 -0.00450 -0.01069 -0.11906 D6 -2.09567 -0.00028 -0.00626 -0.00463 -0.01088 -2.10655 D7 0.06392 -0.00027 -0.00389 0.00013 -0.00376 0.06016 D8 -3.10101 0.00021 0.00406 0.00245 0.00652 -3.09449 D9 0.28339 -0.00000 0.00112 0.00002 0.00114 0.28453 D10 2.44504 -0.00007 0.00142 -0.00092 0.00049 2.44553 D11 -1.82440 -0.00005 0.00136 -0.00082 0.00054 -1.82386 D12 2.36449 0.00005 0.00123 0.00083 0.00206 2.36655 D13 -1.75705 -0.00002 0.00153 -0.00011 0.00142 -1.75563 D14 0.25670 0.00000 0.00148 -0.00001 0.00147 0.25816 D15 -1.85749 0.00009 0.00115 0.00134 0.00249 -1.85499 D16 0.30416 0.00002 0.00145 0.00040 0.00184 0.30600 D17 2.31791 0.00004 0.00139 0.00050 0.00189 2.31980 D18 1.41741 -0.00018 0.00159 -0.00679 -0.00520 1.41222 D19 -0.71571 -0.00010 0.00123 -0.00621 -0.00498 -0.72069 D20 -2.73938 -0.00007 0.00121 -0.00631 -0.00511 -2.74448 D21 -2.79349 -0.00008 0.00220 -0.00543 -0.00323 -2.79672 D22 1.35657 0.00001 0.00184 -0.00486 -0.00302 1.35356 D23 -0.66709 0.00003 0.00182 -0.00496 -0.00314 -0.67024 D24 -0.74687 -0.00031 0.00160 -0.00603 -0.00443 -0.75130 D25 -2.87999 -0.00022 0.00124 -0.00546 -0.00422 -2.88421 D26 1.37952 -0.00020 0.00122 -0.00556 -0.00434 1.37518 D27 1.31720 0.00019 0.00174 0.00376 0.00550 1.32271 D28 -0.85286 -0.00006 0.00149 0.00378 0.00527 -0.84759 D29 -2.85904 0.00010 0.00138 0.00369 0.00507 -2.85396 D30 1.08980 0.00006 -0.00060 -0.00032 -0.00092 1.08888 D31 -3.05172 -0.00005 -0.00066 -0.00057 -0.00123 -3.05295 D32 -1.04532 0.00002 -0.00053 -0.00005 -0.00059 -1.04591 D33 -1.06788 0.00004 -0.00069 0.00025 -0.00044 -1.06832 D34 1.07379 -0.00007 -0.00075 -0.00000 -0.00075 1.07304 D35 3.08019 0.00001 -0.00062 0.00051 -0.00011 3.08008 D36 -3.08061 0.00009 -0.00080 0.00051 -0.00029 -3.08089 D37 -0.93894 -0.00002 -0.00086 0.00026 -0.00060 -0.93954 D38 1.06746 0.00005 -0.00073 0.00078 0.00005 1.06751 D39 -0.82402 -0.00012 -0.00138 0.00289 0.00151 -0.82251 D40 -2.96700 0.00005 -0.00130 0.00326 0.00196 -2.96505 D41 1.30850 -0.00004 -0.00138 0.00261 0.00123 1.30973 D42 1.28304 -0.00014 -0.00113 0.00211 0.00098 1.28401 D43 -0.85995 0.00002 -0.00105 0.00248 0.00143 -0.85852 D44 -2.86763 -0.00007 -0.00113 0.00183 0.00070 -2.86693 D45 -2.95805 -0.00015 -0.00106 0.00228 0.00122 -2.95683 D46 1.18215 0.00002 -0.00099 0.00266 0.00167 1.18382 D47 -0.82553 -0.00007 -0.00107 0.00201 0.00094 -0.82459 Item Value Threshold Converged? Maximum Force 0.001613 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.011991 0.001800 NO RMS Displacement 0.002651 0.001200 NO Predicted change in Energy=-1.631291D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 9 13:16:00 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014036 -0.010139 -0.000782 2 6 0 0.001541 -0.003026 1.519495 3 6 0 2.418113 -0.001575 0.151134 4 6 0 0.626829 -1.262170 2.176216 5 6 0 2.728421 -1.396665 0.691164 6 6 0 1.493206 -2.112708 1.243054 7 1 0 -1.051622 0.102351 1.804067 8 1 0 1.215902 -0.959220 3.057154 9 1 0 2.362545 0.734139 0.969305 10 1 0 3.494137 -1.289404 1.477978 11 1 0 0.514392 0.908963 1.862536 12 1 0 3.205535 0.338055 -0.533796 13 1 0 -0.187227 -1.897700 2.554855 14 1 0 3.173563 -2.013365 -0.104765 15 1 0 1.812236 -3.022505 1.774450 16 1 0 0.871965 -2.459762 0.400217 17 8 0 1.220369 0.027998 -0.621040 18 8 0 -0.979355 -0.033645 -0.675637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520345 0.000000 3 C 2.408887 2.777091 0.000000 4 C 2.585038 1.551680 2.983078 0.000000 5 C 3.125561 3.172418 1.527809 2.576851 0.000000 6 C 2.855848 2.598507 2.550417 1.531279 1.530705 7 H 2.098991 1.096010 3.844743 2.194905 4.215961 8 H 3.419972 2.180223 3.287453 1.102196 2.842003 9 H 2.647738 2.533863 1.101711 2.907679 2.179806 10 H 3.991785 3.722192 2.139356 2.951226 1.103132 11 H 2.137068 1.101098 2.717007 2.196556 3.404403 12 H 3.254382 3.820722 1.097502 4.068735 2.176560 13 H 3.183500 2.167347 4.020070 1.099979 3.496482 14 H 3.742504 4.091627 2.164138 3.500432 1.100896 15 H 3.931835 3.529996 3.482566 2.159950 2.157837 16 H 2.626308 2.836542 2.914670 2.156036 2.158994 17 O 1.356987 2.463411 1.425384 3.137111 2.454743 18 O 1.201169 2.404516 3.496765 3.496021 4.180140 6 7 8 9 10 6 C 0.000000 7 H 3.420142 0.000000 8 H 2.167577 2.799790 0.000000 9 H 2.989185 3.571068 2.922562 0.000000 10 H 2.176406 4.765211 2.791625 2.373599 0.000000 11 H 3.236098 1.762510 2.325798 2.060121 3.722846 12 H 3.477859 4.862565 4.305401 1.768284 2.603679 13 H 2.142640 2.304574 1.761198 3.992729 3.883572 14 H 2.156405 5.096281 3.865409 3.059437 1.769735 15 H 1.100860 4.238784 2.501617 3.881170 2.433172 16 H 1.103069 3.497914 3.070705 3.570252 3.067098 17 O 2.851650 3.323946 3.808377 2.081442 3.363249 18 O 3.757317 2.484481 4.428269 3.803107 5.121241 11 12 13 14 15 11 H 0.000000 12 H 3.648369 0.000000 13 H 2.974715 5.103841 0.000000 14 H 4.413782 2.390453 4.287408 0.000000 15 H 4.141087 4.308439 2.423236 2.530419 0.000000 16 H 3.689789 3.761078 2.465820 2.398256 1.757643 17 O 2.728123 2.011126 3.971895 2.872050 3.923551 18 O 3.092266 4.203758 3.812905 4.635937 4.767514 16 17 18 16 H 0.000000 17 O 2.711697 0.000000 18 O 3.235875 2.201264 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.66D-03 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 1.287246 -0.144011 -0.040040 2 6 0 0.739294 1.026630 0.760458 3 6 0 -0.706509 -1.338507 0.593092 4 6 0 -0.587130 1.617976 0.213997 5 6 0 -1.797970 -0.619103 -0.197712 6 6 0 -1.333376 0.719660 -0.776438 7 1 0 1.533242 1.782191 0.756826 8 1 0 -1.248846 1.870317 1.058564 9 1 0 -0.625436 -0.930578 1.613282 10 1 0 -2.657572 -0.468599 0.477072 11 1 0 0.617773 0.700889 1.805227 12 1 0 -0.933405 -2.407787 0.691417 13 1 0 -0.361689 2.567313 -0.293830 14 1 0 -2.147165 -1.262381 -1.020043 15 1 0 -2.205557 1.262819 -1.171624 16 1 0 -0.680027 0.529035 -1.644516 17 8 0 0.559522 -1.289190 -0.059941 18 8 0 2.327898 -0.113197 -0.639123 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0274445 2.0193682 1.4939868 Leave Link 202 at Wed Oct 9 13:16:00 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 16 primitive shells out of 226 were deleted. There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 334 primitive gaussians, 170 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 400.1458451592 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 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. R6Disp: Grimme-D2 Dispersion energy= -0.0113830137 Hartrees. Nuclear repulsion after empirical dispersion term = 400.1344621455 Hartrees. Leave Link 301 at Wed Oct 9 13:16:00 2024, MaxMem= 104857600 cpu: 0.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 162 RedAO= T EigKep= 2.38D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 18 MxSgA2= 18. Leave Link 302 at Wed Oct 9 13:16:00 2024, MaxMem= 104857600 cpu: 2.8 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 9 13:16:00 2024, MaxMem= 104857600 cpu: 0.5 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) Initial guess from the checkpoint file: "caprolactona.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000101 0.000121 -0.000858 Ang= -0.10 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Oct 9 13:16:01 2024, MaxMem= 104857600 cpu: 1.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104794682 LenY= 104765341 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -385.019245731254 DIIS: error= 2.59D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -385.019245731254 IErMin= 1 ErrMin= 2.59D-04 ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-05 BMatP= 2.07D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.809 Goal= None Shift= 0.000 RMSDP=3.96D-05 MaxDP=1.20D-03 OVMax= 1.20D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.96D-05 CP: 1.00D+00 E= -385.019278734050 Delta-E= -0.000033002796 Rises=F Damp=F DIIS: error= 4.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -385.019278734050 IErMin= 2 ErrMin= 4.08D-05 ErrMax= 4.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-07 BMatP= 2.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D+00 0.117D+01 Coeff: -0.172D+00 0.117D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=2.96D-04 DE=-3.30D-05 OVMax= 3.72D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.93D-06 CP: 1.00D+00 1.23D+00 E= -385.019280667172 Delta-E= -0.000001933122 Rises=F Damp=F DIIS: error= 3.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -385.019280667172 IErMin= 3 ErrMin= 3.20D-05 ErrMax= 3.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-07 BMatP= 9.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.923D-01 0.494D+00 0.598D+00 Coeff: -0.923D-01 0.494D+00 0.598D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=3.33D-06 MaxDP=1.11D-04 DE=-1.93D-06 OVMax= 1.78D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.99D-06 CP: 1.00D+00 1.26D+00 8.57D-01 E= -385.019280908397 Delta-E= -0.000000241225 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -385.019280908397 IErMin= 4 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-08 BMatP= 3.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.428D-02 0.290D+00 0.716D+00 Coeff: -0.102D-01 0.428D-02 0.290D+00 0.716D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=5.46D-05 DE=-2.41D-07 OVMax= 8.23D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 1.00D+00 1.27D+00 9.98D-01 9.42D-01 E= -385.019280965218 Delta-E= -0.000000056821 Rises=F Damp=F DIIS: error= 4.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -385.019280965218 IErMin= 5 ErrMin= 4.28D-06 ErrMax= 4.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-09 BMatP= 5.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.970D-02-0.740D-01 0.282D-01 0.273D+00 0.763D+00 Coeff: 0.970D-02-0.740D-01 0.282D-01 0.273D+00 0.763D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=6.27D-07 MaxDP=2.62D-05 DE=-5.68D-08 OVMax= 4.23D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.78D-07 CP: 1.00D+00 1.28D+00 1.05D+00 1.04D+00 9.35D-01 E= -385.019280972940 Delta-E= -0.000000007722 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -385.019280972940 IErMin= 6 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-10 BMatP= 5.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.327D-02-0.181D-01-0.219D-01-0.616D-02 0.166D+00 0.876D+00 Coeff: 0.327D-02-0.181D-01-0.219D-01-0.616D-02 0.166D+00 0.876D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=6.20D-06 DE=-7.72D-09 OVMax= 2.17D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.24D-07 CP: 1.00D+00 1.28D+00 1.06D+00 1.08D+00 1.05D+00 CP: 1.19D+00 E= -385.019280973824 Delta-E= -0.000000000884 Rises=F Damp=F DIIS: error= 5.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -385.019280973824 IErMin= 7 ErrMin= 5.74D-07 ErrMax= 5.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-11 BMatP= 3.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-03 0.512D-02-0.117D-01-0.436D-01-0.626D-01 0.322D+00 Coeff-Com: 0.791D+00 Coeff: -0.299D-03 0.512D-02-0.117D-01-0.436D-01-0.626D-01 0.322D+00 Coeff: 0.791D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=3.22D-06 DE=-8.84D-10 OVMax= 1.03D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 5.31D-08 CP: 1.00D+00 1.28D+00 1.06D+00 1.09D+00 1.09D+00 CP: 1.37D+00 1.11D+00 E= -385.019280974001 Delta-E= -0.000000000178 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -385.019280974001 IErMin= 8 ErrMin= 2.10D-07 ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 9.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.656D-03 0.508D-02-0.106D-02-0.164D-01-0.499D-01-0.103D-01 Coeff-Com: 0.305D+00 0.769D+00 Coeff: -0.656D-03 0.508D-02-0.106D-02-0.164D-01-0.499D-01-0.103D-01 Coeff: 0.305D+00 0.769D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=4.38D-08 MaxDP=1.15D-06 DE=-1.78D-10 OVMax= 4.49D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.98D-08 CP: 1.00D+00 1.28D+00 1.07D+00 1.09D+00 1.10D+00 CP: 1.43D+00 1.31D+00 1.09D+00 E= -385.019280974032 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 8.83D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -385.019280974032 IErMin= 9 ErrMin= 8.83D-08 ErrMax= 8.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 1.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-04-0.438D-04 0.134D-02 0.341D-02 0.211D-02-0.421D-01 Coeff-Com: -0.806D-01 0.784D-01 0.104D+01 Coeff: -0.483D-04-0.438D-04 0.134D-02 0.341D-02 0.211D-02-0.421D-01 Coeff: -0.806D-01 0.784D-01 0.104D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=6.58D-07 DE=-3.06D-11 OVMax= 2.44D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 7.78D-09 CP: 1.00D+00 1.28D+00 1.07D+00 1.09D+00 1.11D+00 CP: 1.46D+00 1.40D+00 1.31D+00 1.24D+00 E= -385.019280974043 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.67D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -385.019280974043 IErMin=10 ErrMin= 2.67D-08 ErrMax= 2.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-13 BMatP= 1.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.639D-04-0.637D-03 0.449D-03 0.291D-02 0.698D-02-0.878D-02 Coeff-Com: -0.672D-01-0.910D-01 0.320D+00 0.838D+00 Coeff: 0.639D-04-0.637D-03 0.449D-03 0.291D-02 0.698D-02-0.878D-02 Coeff: -0.672D-01-0.910D-01 0.320D+00 0.838D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=7.22D-09 MaxDP=2.08D-07 DE=-1.10D-11 OVMax= 7.54D-07 SCF Done: E(RwB97XD) = -385.019280974 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0067 KE= 3.824595325335D+02 PE=-1.698328606482D+03 EE= 5.307153308285D+02 Leave Link 502 at Wed Oct 9 13:16:16 2024, MaxMem= 104857600 cpu: 241.0 elap: 15.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed Oct 9 13:16:16 2024, MaxMem= 104857600 cpu: 1.9 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 9 13:16:16 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Oct 9 13:16:19 2024, MaxMem= 104857600 cpu: 51.1 elap: 3.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l716.exe) Dipole =-1.51629153D+00 3.99818714D-01 7.74184743D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117992 0.000062212 0.000363077 2 6 -0.000044508 -0.000133844 0.000077735 3 6 0.000159917 -0.000069559 0.000262488 4 6 0.000019944 0.000051776 0.000140001 5 6 0.000039558 0.000059662 -0.000005962 6 6 -0.000141908 -0.000077343 -0.000090216 7 1 -0.000069012 -0.000064771 -0.000032101 8 1 0.000067698 0.000031941 0.000036598 9 1 -0.000063974 0.000036054 0.000104771 10 1 0.000067511 0.000054210 0.000011452 11 1 0.000127768 0.000071436 -0.000032362 12 1 0.000015763 -0.000004160 -0.000059474 13 1 -0.000039622 0.000008228 0.000051574 14 1 -0.000003740 -0.000003087 -0.000063687 15 1 0.000007252 -0.000036790 0.000058415 16 1 -0.000040204 0.000010628 -0.000062374 17 8 0.000065635 0.000005811 -0.000484062 18 8 -0.000286070 -0.000002404 -0.000275874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484062 RMS 0.000123198 Leave Link 716 at Wed Oct 9 13:16:19 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391773 RMS 0.000072831 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .72831D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.85D-05 DEPred=-1.63D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 5.0454D-01 8.0541D-02 Trust test= 1.14D+00 RLast= 2.68D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00201 0.00451 0.01113 0.01523 0.02617 Eigenvalues --- 0.02786 0.03578 0.03831 0.04264 0.04730 Eigenvalues --- 0.04879 0.05179 0.05376 0.05735 0.07389 Eigenvalues --- 0.07972 0.08373 0.08636 0.08665 0.09549 Eigenvalues --- 0.10390 0.11726 0.12085 0.12520 0.13406 Eigenvalues --- 0.18204 0.19569 0.21797 0.24208 0.25201 Eigenvalues --- 0.26529 0.27805 0.28442 0.28942 0.30963 Eigenvalues --- 0.33167 0.33245 0.33287 0.33392 0.33416 Eigenvalues --- 0.33448 0.33553 0.33788 0.33985 0.34551 Eigenvalues --- 0.35864 0.47630 1.04279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.63304368D-06. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -1.85D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4039299392D-02 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 5.22D-05 Info= 0 Equed=N FErr= 1.49D-14 BErr= 8.15D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.04400 -0.47149 -0.23130 -0.34121 Iteration 1 RMS(Cart)= 0.00619549 RMS(Int)= 0.00002231 Iteration 2 RMS(Cart)= 0.00002399 RMS(Int)= 0.00001376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001376 ITry= 1 IFail=0 DXMaxC= 2.07D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87304 0.00010 0.00190 -0.00075 0.00115 2.87419 R2 2.56433 0.00022 -0.00117 0.00160 0.00043 2.56477 R3 2.26988 0.00039 0.00102 -0.00035 0.00067 2.27055 R4 2.93225 -0.00000 0.00189 -0.00159 0.00030 2.93255 R5 2.07116 0.00005 0.00014 0.00010 0.00024 2.07140 R6 2.08077 0.00011 0.00047 0.00003 0.00050 2.08127 R7 2.88714 -0.00005 0.00146 -0.00184 -0.00037 2.88677 R8 2.08193 0.00011 0.00082 -0.00030 0.00052 2.08245 R9 2.07398 0.00005 0.00044 -0.00017 0.00026 2.07424 R10 2.69358 0.00023 -0.00147 0.00182 0.00036 2.69394 R11 2.89370 0.00008 0.00110 -0.00072 0.00038 2.89408 R12 2.08285 0.00007 0.00038 0.00000 0.00038 2.08323 R13 2.07866 0.00004 0.00019 -0.00001 0.00018 2.07884 R14 2.89261 0.00015 0.00110 -0.00026 0.00084 2.89345 R15 2.08462 0.00006 0.00024 0.00004 0.00028 2.08490 R16 2.08039 0.00005 0.00029 -0.00007 0.00021 2.08061 R17 2.08032 0.00006 0.00026 0.00002 0.00028 2.08060 R18 2.08450 0.00007 0.00028 0.00006 0.00034 2.08483 A1 2.05357 -0.00001 -0.00079 0.00109 0.00025 2.05382 A2 2.15928 0.00008 -0.00072 0.00079 0.00006 2.15934 A3 2.07025 -0.00007 0.00159 -0.00190 -0.00032 2.06993 A4 1.99995 0.00014 0.00168 -0.00024 0.00140 2.00136 A5 1.84209 -0.00004 -0.00113 0.00076 -0.00035 1.84174 A6 1.88765 -0.00009 -0.00048 -0.00111 -0.00158 1.88607 A7 1.93409 -0.00006 0.00066 -0.00061 0.00007 1.93416 A8 1.93110 -0.00002 -0.00013 -0.00047 -0.00060 1.93050 A9 1.86192 0.00007 -0.00082 0.00187 0.00105 1.86297 A10 1.93642 -0.00003 -0.00099 0.00075 -0.00024 1.93618 A11 1.93633 -0.00001 -0.00034 0.00042 0.00008 1.93641 A12 1.96178 0.00004 0.00068 -0.00153 -0.00086 1.96092 A13 1.86816 0.00004 -0.00143 0.00202 0.00058 1.86874 A14 1.92418 0.00002 0.00048 -0.00000 0.00048 1.92466 A15 1.83214 -0.00008 0.00165 -0.00160 0.00005 1.83220 A16 2.00513 -0.00008 0.00057 -0.00165 -0.00114 2.00399 A17 1.90774 0.00004 0.00098 -0.00043 0.00056 1.90830 A18 1.89262 -0.00001 0.00041 -0.00048 -0.00004 1.89258 A19 1.91490 0.00001 -0.00165 0.00145 -0.00018 1.91472 A20 1.88344 0.00005 0.00069 0.00014 0.00085 1.88429 A21 1.85377 -0.00001 -0.00112 0.00116 0.00004 1.85381 A22 1.97218 0.00005 -0.00037 -0.00067 -0.00108 1.97110 A23 1.88001 -0.00003 -0.00004 -0.00057 -0.00060 1.87940 A24 1.91569 -0.00006 0.00049 -0.00067 -0.00017 1.91552 A25 1.92672 -0.00001 -0.00068 0.00131 0.00064 1.92736 A26 1.90172 0.00004 0.00099 -0.00012 0.00089 1.90260 A27 1.86447 0.00001 -0.00040 0.00080 0.00040 1.86487 A28 2.00034 -0.00010 -0.00119 -0.00052 -0.00174 1.99860 A29 1.90587 -0.00001 0.00052 -0.00038 0.00015 1.90602 A30 1.89837 0.00005 0.00037 -0.00009 0.00029 1.89865 A31 1.90369 0.00003 0.00043 -0.00006 0.00039 1.90408 A32 1.90304 0.00004 0.00098 -0.00039 0.00060 1.90364 A33 1.84629 -0.00000 -0.00112 0.00162 0.00049 1.84678 A34 2.09302 -0.00018 0.00126 -0.00246 -0.00123 2.09179 D1 -1.14161 -0.00002 0.00299 0.00011 0.00312 -1.13848 D2 3.00875 -0.00001 0.00192 0.00048 0.00242 3.01117 D3 1.02125 -0.00003 0.00363 -0.00153 0.00210 1.02336 D4 2.01377 -0.00001 0.00246 0.00168 0.00415 2.01792 D5 -0.11906 0.00001 0.00140 0.00205 0.00345 -0.11561 D6 -2.10655 -0.00002 0.00310 0.00004 0.00313 -2.10342 D7 0.06016 -0.00001 0.00564 -0.00054 0.00510 0.06526 D8 -3.09449 -0.00003 0.00612 -0.00200 0.00412 -3.09037 D9 0.28453 -0.00003 -0.01008 -0.00187 -0.01196 0.27258 D10 2.44553 -0.00003 -0.01107 -0.00150 -0.01258 2.43295 D11 -1.82386 -0.00003 -0.01165 -0.00061 -0.01226 -1.83612 D12 2.36655 -0.00002 -0.00990 -0.00149 -0.01139 2.35516 D13 -1.75563 -0.00003 -0.01089 -0.00112 -0.01201 -1.76765 D14 0.25816 -0.00002 -0.01146 -0.00023 -0.01169 0.24647 D15 -1.85499 0.00002 -0.01058 0.00015 -0.01043 -1.86542 D16 0.30600 0.00001 -0.01157 0.00052 -0.01105 0.29495 D17 2.31980 0.00001 -0.01215 0.00141 -0.01073 2.30907 D18 1.41222 -0.00005 -0.00673 -0.00186 -0.00859 1.40363 D19 -0.72069 -0.00004 -0.00560 -0.00267 -0.00827 -0.72896 D20 -2.74448 -0.00001 -0.00536 -0.00295 -0.00832 -2.75280 D21 -2.79672 -0.00002 -0.00939 0.00142 -0.00797 -2.80469 D22 1.35356 -0.00002 -0.00826 0.00061 -0.00765 1.34591 D23 -0.67024 0.00001 -0.00802 0.00033 -0.00770 -0.67793 D24 -0.75130 -0.00010 -0.00711 -0.00130 -0.00840 -0.75970 D25 -2.88421 -0.00009 -0.00598 -0.00211 -0.00808 -2.89229 D26 1.37518 -0.00006 -0.00574 -0.00239 -0.00813 1.36705 D27 1.32271 0.00002 -0.00117 0.00167 0.00048 1.32319 D28 -0.84759 0.00001 -0.00073 0.00180 0.00106 -0.84653 D29 -2.85396 -0.00001 -0.00016 0.00031 0.00014 -2.85383 D30 1.08888 0.00005 0.00462 0.00374 0.00835 1.09722 D31 -3.05295 0.00001 0.00474 0.00300 0.00774 -3.04522 D32 -1.04591 0.00003 0.00389 0.00467 0.00856 -1.03735 D33 -1.06832 0.00004 0.00422 0.00437 0.00858 -1.05974 D34 1.07304 0.00000 0.00434 0.00363 0.00797 1.08101 D35 3.08008 0.00002 0.00348 0.00530 0.00879 3.08887 D36 -3.08089 0.00002 0.00603 0.00215 0.00817 -3.07273 D37 -0.93954 -0.00002 0.00615 0.00141 0.00756 -0.93198 D38 1.06751 0.00000 0.00530 0.00308 0.00838 1.07589 D39 -0.82251 -0.00004 0.00608 -0.00229 0.00380 -0.81871 D40 -2.96505 0.00002 0.00591 -0.00138 0.00454 -2.96051 D41 1.30973 -0.00002 0.00647 -0.00306 0.00342 1.31315 D42 1.28401 -0.00006 0.00528 -0.00255 0.00274 1.28675 D43 -0.85852 -0.00000 0.00512 -0.00164 0.00347 -0.85505 D44 -2.86693 -0.00004 0.00568 -0.00332 0.00235 -2.86457 D45 -2.95683 -0.00003 0.00500 -0.00089 0.00411 -2.95272 D46 1.18382 0.00003 0.00483 0.00002 0.00485 1.18867 D47 -0.82459 -0.00000 0.00539 -0.00166 0.00373 -0.82086 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.020689 0.001800 NO RMS Displacement 0.006198 0.001200 NO Predicted change in Energy=-2.540443D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 9 13:16:19 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015521 -0.011081 -0.003105 2 6 0 -0.000883 -0.004374 1.517746 3 6 0 2.418669 -0.001256 0.155490 4 6 0 0.630307 -1.258998 2.177839 5 6 0 2.727523 -1.399079 0.688686 6 6 0 1.491440 -2.112976 1.242637 7 1 0 -1.055561 0.095049 1.799318 8 1 0 1.225505 -0.950624 3.053010 9 1 0 2.359772 0.729772 0.977985 10 1 0 3.496618 -1.296189 1.472993 11 1 0 0.506661 0.910924 1.860713 12 1 0 3.208238 0.342439 -0.525150 13 1 0 -0.180563 -1.893145 2.565803 14 1 0 3.168067 -2.013624 -0.111612 15 1 0 1.809179 -3.023640 1.773626 16 1 0 0.867081 -2.458058 0.401063 17 8 0 1.223355 0.031055 -0.620679 18 8 0 -0.976344 -0.036571 -0.680760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520955 0.000000 3 C 2.408395 2.776686 0.000000 4 C 2.586847 1.551839 2.978263 0.000000 5 C 3.124111 3.174389 1.527612 2.575950 0.000000 6 C 2.854501 2.597867 2.549707 1.531480 1.531147 7 H 2.099336 1.096136 3.844700 2.195193 4.216355 8 H 3.418573 2.180929 3.274227 1.102397 2.836758 9 H 2.647057 2.530416 1.101984 2.895843 2.179666 10 H 3.993546 3.728714 2.138841 2.951937 1.103283 11 H 2.136617 1.101362 2.719491 2.196456 3.412036 12 H 3.254374 3.819969 1.097641 4.064047 2.176550 13 H 3.190596 2.167524 4.018066 1.100076 3.496374 14 H 3.736375 4.090738 2.163924 3.500182 1.101009 15 H 3.930585 3.529556 3.482047 2.160345 2.158622 16 H 2.622252 2.832121 2.916095 2.156557 2.159956 17 O 1.357217 2.464321 1.425572 3.138096 2.454025 18 O 1.201525 2.405409 3.496666 3.499607 4.177372 6 7 8 9 10 6 C 0.000000 7 H 3.416501 0.000000 8 H 2.167771 2.805074 0.000000 9 H 2.984167 3.569588 2.901037 0.000000 10 H 2.177371 4.771202 2.788157 2.375283 0.000000 11 H 3.239718 1.763508 2.324579 2.060593 3.736511 12 H 3.478725 4.862544 4.290276 1.768994 2.600162 13 H 2.143522 2.303483 1.761460 3.981728 3.882300 14 H 2.157531 5.092857 3.862428 3.060521 1.770207 15 H 1.101007 4.234810 2.504974 3.876119 2.433499 16 H 1.103247 3.488556 3.071424 3.566963 3.068133 17 O 2.853189 3.324747 3.802590 2.082157 3.363445 18 O 3.755113 2.484832 4.429974 3.803733 5.121785 11 12 13 14 15 11 H 0.000000 12 H 3.648840 0.000000 13 H 2.971906 5.102528 0.000000 14 H 4.418838 2.392417 4.289101 0.000000 15 H 4.145471 4.309550 2.421701 2.533936 0.000000 16 H 3.689244 3.765856 2.470381 2.398936 1.758227 17 O 2.728576 2.011429 3.978341 2.867362 3.925181 18 O 3.091301 4.204591 3.823651 4.626965 4.765053 16 17 18 16 H 0.000000 17 O 2.714143 0.000000 18 O 3.229885 2.201558 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.24D-03 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 1.287193 -0.142898 -0.040182 2 6 0 0.738917 1.029857 0.758154 3 6 0 -0.705887 -1.335793 0.596214 4 6 0 -0.592128 1.616029 0.216928 5 6 0 -1.795615 -0.622603 -0.202193 6 6 0 -1.332260 0.718052 -0.778699 7 1 0 1.530949 1.787548 0.747963 8 1 0 -1.255425 1.857977 1.063555 9 1 0 -0.627637 -0.920339 1.613881 10 1 0 -2.659938 -0.475686 0.467579 11 1 0 0.622927 0.706252 1.804493 12 1 0 -0.932183 -2.404722 0.701083 13 1 0 -0.373527 2.570439 -0.284553 14 1 0 -2.136447 -1.268672 -1.025995 15 1 0 -2.204375 1.259894 -1.176241 16 1 0 -0.674786 0.530192 -1.644487 17 8 0 0.561418 -1.289662 -0.054989 18 8 0 2.327223 -0.112683 -0.641087 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0262483 2.0192928 1.4948199 Leave Link 202 at Wed Oct 9 13:16:19 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 16 primitive shells out of 226 were deleted. There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 334 primitive gaussians, 170 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 400.1327358861 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 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. R6Disp: Grimme-D2 Dispersion energy= -0.0113870878 Hartrees. Nuclear repulsion after empirical dispersion term = 400.1213487983 Hartrees. Leave Link 301 at Wed Oct 9 13:16:19 2024, MaxMem= 104857600 cpu: 0.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 162 RedAO= T EigKep= 2.37D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 18 MxSgA2= 18. Leave Link 302 at Wed Oct 9 13:16:20 2024, MaxMem= 104857600 cpu: 2.8 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 9 13:16:20 2024, MaxMem= 104857600 cpu: 0.5 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) Initial guess from the checkpoint file: "caprolactona.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000527 0.000224 -0.000679 Ang= 0.10 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -368.538845399056 Leave Link 401 at Wed Oct 9 13:16:20 2024, MaxMem= 104857600 cpu: 11.6 elap: 0.8 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104794682 LenY= 104765341 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -385.019227725783 DIIS: error= 2.93D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -385.019227725783 IErMin= 1 ErrMin= 2.93D-04 ErrMax= 2.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-05 BMatP= 3.41D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.809 Goal= None Shift= 0.000 RMSDP=4.93D-05 MaxDP=1.36D-03 OVMax= 1.43D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.93D-05 CP: 1.00D+00 E= -385.019287136272 Delta-E= -0.000059410489 Rises=F Damp=F DIIS: error= 5.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -385.019287136272 IErMin= 2 ErrMin= 5.71D-05 ErrMax= 5.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 3.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D+00 0.121D+01 Coeff: -0.206D+00 0.121D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=3.26D-04 DE=-5.94D-05 OVMax= 5.42D-04 Cycle 3 Pass 0 IDiag 1: RMSU= 8.76D-06 CP: 1.00D+00 1.24D+00 E= -385.019290734730 Delta-E= -0.000003598458 Rises=F Damp=F DIIS: error= 9.33D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -385.019290734730 IErMin= 3 ErrMin= 9.33D-06 ErrMax= 9.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-08 BMatP= 1.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-01 0.174D+00 0.867D+00 Coeff: -0.411D-01 0.174D+00 0.867D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=3.01D-06 MaxDP=4.46D-05 DE=-3.60D-06 OVMax= 1.11D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -385.019285484298 Delta-E= 0.000005250432 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -385.019285484298 IErMin= 1 ErrMin= 1.66D-05 ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=3.01D-06 MaxDP=4.46D-05 DE= 5.25D-06 OVMax= 7.64D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.72D-06 CP: 1.00D+00 E= -385.019285612166 Delta-E= -0.000000127868 Rises=F Damp=F DIIS: error= 9.10D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -385.019285612166 IErMin= 2 ErrMin= 9.10D-06 ErrMax= 9.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-08 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D+00 0.763D+00 Coeff: 0.237D+00 0.763D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=3.64D-05 DE=-1.28D-07 OVMax= 6.95D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.41D-06 CP: 1.00D+00 1.07D+00 E= -385.019285630180 Delta-E= -0.000000018014 Rises=F Damp=F DIIS: error= 8.23D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -385.019285630180 IErMin= 3 ErrMin= 8.23D-06 ErrMax= 8.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 3.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-01 0.396D+00 0.645D+00 Coeff: -0.416D-01 0.396D+00 0.645D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=5.91D-07 MaxDP=2.09D-05 DE=-1.80D-08 OVMax= 3.46D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.83D-07 CP: 1.00D+00 1.12D+00 7.57D-01 E= -385.019285640705 Delta-E= -0.000000010525 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -385.019285640705 IErMin= 4 ErrMin= 1.57D-06 ErrMax= 1.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 1.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.362D-01 0.154D+00 0.322D+00 0.560D+00 Coeff: -0.362D-01 0.154D+00 0.322D+00 0.560D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=4.51D-06 DE=-1.05D-08 OVMax= 7.33D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 1.00D+00 1.13D+00 7.91D-01 8.59D-01 E= -385.019285641625 Delta-E= -0.000000000920 Rises=F Damp=F DIIS: error= 3.82D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -385.019285641625 IErMin= 5 ErrMin= 3.82D-07 ErrMax= 3.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-11 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-02-0.625D-02-0.241D-03 0.122D+00 0.888D+00 Coeff: -0.339D-02-0.625D-02-0.241D-03 0.122D+00 0.888D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=7.36D-08 MaxDP=2.23D-06 DE=-9.20D-10 OVMax= 4.98D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.49D-08 CP: 1.00D+00 1.13D+00 8.01D-01 9.80D-01 1.17D+00 E= -385.019285641686 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 2.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -385.019285641686 IErMin= 6 ErrMin= 2.31D-07 ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 4.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-02-0.284D-01-0.526D-01-0.264D-01 0.434D+00 0.669D+00 Coeff: 0.414D-02-0.284D-01-0.526D-01-0.264D-01 0.434D+00 0.669D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=3.24D-08 MaxDP=8.77D-07 DE=-6.06D-11 OVMax= 2.51D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.84D-08 CP: 1.00D+00 1.13D+00 8.06D-01 1.03D+00 1.29D+00 CP: 9.56D-01 E= -385.019285641704 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 6.59D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -385.019285641704 IErMin= 7 ErrMin= 6.59D-08 ErrMax= 6.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-13 BMatP= 1.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-02-0.418D-02-0.916D-02-0.205D-01-0.554D-01 0.122D+00 Coeff-Com: 0.966D+00 Coeff: 0.116D-02-0.418D-02-0.916D-02-0.205D-01-0.554D-01 0.122D+00 Coeff: 0.966D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=4.68D-07 DE=-1.83D-11 OVMax= 1.62D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.57D-09 CP: 1.00D+00 1.13D+00 8.07D-01 1.04D+00 1.34D+00 CP: 1.14D+00 1.32D+00 E= -385.019285641711 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.07D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -385.019285641711 IErMin= 8 ErrMin= 3.07D-08 ErrMax= 3.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-13 BMatP= 9.48D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-03 0.379D-02 0.684D-02 0.193D-02-0.719D-01-0.864D-01 Coeff-Com: 0.139D+00 0.101D+01 Coeff: -0.462D-03 0.379D-02 0.684D-02 0.193D-02-0.719D-01-0.864D-01 Coeff: 0.139D+00 0.101D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=6.75D-09 MaxDP=2.11D-07 DE=-7.28D-12 OVMax= 7.48D-07 SCF Done: E(RwB97XD) = -385.019285642 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0067 KE= 3.824536668105D+02 PE=-1.698297432866D+03 EE= 5.307031316159D+02 Leave Link 502 at Wed Oct 9 13:16:35 2024, MaxMem= 104857600 cpu: 225.9 elap: 14.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed Oct 9 13:16:35 2024, MaxMem= 104857600 cpu: 1.9 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 9 13:16:35 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Oct 9 13:16:38 2024, MaxMem= 104857600 cpu: 51.8 elap: 3.3 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l716.exe) Dipole =-1.51684662D+00 4.01571000D-01 7.73703316D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244922 -0.000021648 0.000036865 2 6 0.000007247 0.000033059 -0.000090525 3 6 0.000201259 -0.000040503 0.000140618 4 6 0.000005676 -0.000028695 0.000018819 5 6 -0.000061728 0.000040758 -0.000027948 6 6 0.000020775 -0.000072921 0.000052641 7 1 0.000035671 -0.000000243 -0.000075255 8 1 0.000006560 -0.000020754 -0.000062423 9 1 -0.000033017 -0.000039297 -0.000067873 10 1 -0.000034930 -0.000027039 -0.000017026 11 1 -0.000080845 -0.000001345 -0.000020271 12 1 -0.000039683 -0.000003854 0.000020339 13 1 0.000037671 0.000036941 0.000008027 14 1 -0.000035838 0.000022261 0.000015032 15 1 -0.000001507 0.000035711 -0.000032385 16 1 0.000046617 0.000006379 0.000054774 17 8 -0.000047068 0.000039704 -0.000124308 18 8 0.000218063 0.000041485 0.000170897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244922 RMS 0.000073145 Leave Link 716 at Wed Oct 9 13:16:38 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277354 RMS 0.000044148 Search for a local minimum. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44148D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.67D-06 DEPred=-2.54D-06 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-02 DXNew= 5.0454D-01 1.5490D-01 Trust test= 1.84D+00 RLast= 5.16D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00072 0.00454 0.01179 0.01553 0.02623 Eigenvalues --- 0.02780 0.03607 0.03899 0.04253 0.04731 Eigenvalues --- 0.04885 0.05183 0.05352 0.05760 0.07354 Eigenvalues --- 0.08150 0.08378 0.08646 0.08702 0.09635 Eigenvalues --- 0.10421 0.11769 0.12077 0.12566 0.13419 Eigenvalues --- 0.18033 0.19496 0.21743 0.24272 0.24676 Eigenvalues --- 0.26642 0.27830 0.28501 0.29494 0.31433 Eigenvalues --- 0.33172 0.33273 0.33324 0.33401 0.33415 Eigenvalues --- 0.33468 0.33556 0.33731 0.33991 0.35663 Eigenvalues --- 0.39569 0.47775 1.16051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-5.74442978D-06. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -4.67D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8452229587D-02 NUsed= 5 OKEnD=F EnDIS=F InvSVX: RCond= 6.35D-06 Info= 0 Equed=N FErr= 5.92D-13 BErr= 8.80D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.66438 0.04133 -0.27349 -0.22086 -0.21135 Iteration 1 RMS(Cart)= 0.00786202 RMS(Int)= 0.00003600 Iteration 2 RMS(Cart)= 0.00003777 RMS(Int)= 0.00002246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002246 ITry= 1 IFail=0 DXMaxC= 2.42D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87419 -0.00016 0.00204 -0.00149 0.00054 2.87473 R2 2.56477 0.00005 -0.00060 0.00024 -0.00035 2.56442 R3 2.27055 -0.00028 0.00113 -0.00089 0.00024 2.27079 R4 2.93255 0.00006 0.00146 -0.00072 0.00073 2.93328 R5 2.07140 -0.00005 0.00025 -0.00027 -0.00002 2.07137 R6 2.08127 -0.00005 0.00066 -0.00041 0.00025 2.08152 R7 2.88677 -0.00005 0.00076 -0.00109 -0.00031 2.88646 R8 2.08245 -0.00007 0.00092 -0.00061 0.00031 2.08276 R9 2.07424 -0.00004 0.00047 -0.00039 0.00008 2.07432 R10 2.69394 0.00011 -0.00085 0.00047 -0.00036 2.69358 R11 2.89408 -0.00003 0.00100 -0.00079 0.00020 2.89428 R12 2.08323 -0.00005 0.00051 -0.00039 0.00012 2.08335 R13 2.07884 -0.00005 0.00025 -0.00028 -0.00004 2.07881 R14 2.89345 -0.00006 0.00130 -0.00099 0.00031 2.89376 R15 2.08490 -0.00004 0.00035 -0.00030 0.00005 2.08496 R16 2.08061 -0.00004 0.00033 -0.00030 0.00003 2.08063 R17 2.08060 -0.00005 0.00035 -0.00032 0.00003 2.08063 R18 2.08483 -0.00007 0.00041 -0.00037 0.00004 2.08487 A1 2.05382 0.00002 -0.00047 0.00079 0.00024 2.05407 A2 2.15934 -0.00003 -0.00043 -0.00000 -0.00043 2.15891 A3 2.06993 0.00001 0.00095 -0.00079 0.00016 2.07009 A4 2.00136 0.00003 0.00196 -0.00002 0.00186 2.00322 A5 1.84174 -0.00005 -0.00099 -0.00033 -0.00130 1.84043 A6 1.88607 -0.00003 -0.00134 0.00003 -0.00128 1.88479 A7 1.93416 0.00003 0.00058 -0.00030 0.00031 1.93447 A8 1.93050 0.00002 -0.00050 0.00058 0.00009 1.93058 A9 1.86297 -0.00001 0.00015 0.00001 0.00015 1.86312 A10 1.93618 0.00001 -0.00088 0.00066 -0.00023 1.93595 A11 1.93641 0.00002 -0.00015 0.00030 0.00017 1.93657 A12 1.96092 0.00002 -0.00010 -0.00041 -0.00053 1.96039 A13 1.86874 -0.00000 -0.00061 0.00071 0.00009 1.86883 A14 1.92466 -0.00003 0.00064 -0.00042 0.00024 1.92489 A15 1.83220 -0.00002 0.00120 -0.00088 0.00033 1.83252 A16 2.00399 0.00001 -0.00043 0.00027 -0.00026 2.00374 A17 1.90830 0.00000 0.00106 -0.00042 0.00065 1.90895 A18 1.89258 0.00000 0.00028 -0.00021 0.00011 1.89269 A19 1.91472 -0.00002 -0.00127 0.00027 -0.00097 1.91375 A20 1.88429 -0.00000 0.00108 -0.00035 0.00075 1.88504 A21 1.85381 0.00000 -0.00073 0.00046 -0.00028 1.85352 A22 1.97110 0.00005 -0.00098 0.00033 -0.00073 1.97037 A23 1.87940 -0.00001 -0.00045 0.00004 -0.00039 1.87901 A24 1.91552 -0.00001 0.00025 -0.00017 0.00011 1.91562 A25 1.92736 -0.00004 -0.00009 -0.00015 -0.00022 1.92714 A26 1.90260 -0.00001 0.00131 -0.00035 0.00097 1.90358 A27 1.86487 0.00001 -0.00001 0.00031 0.00029 1.86515 A28 1.99860 -0.00005 -0.00202 0.00021 -0.00187 1.99673 A29 1.90602 0.00004 0.00047 0.00004 0.00053 1.90656 A30 1.89865 0.00001 0.00045 -0.00006 0.00040 1.89905 A31 1.90408 0.00000 0.00058 -0.00033 0.00028 1.90436 A32 1.90364 0.00001 0.00109 -0.00030 0.00079 1.90442 A33 1.84678 -0.00001 -0.00044 0.00046 0.00001 1.84679 A34 2.09179 -0.00007 -0.00004 -0.00059 -0.00068 2.09111 D1 -1.13848 0.00001 0.00344 0.00104 0.00453 -1.13396 D2 3.01117 -0.00001 0.00222 0.00168 0.00393 3.01509 D3 1.02336 0.00004 0.00313 0.00181 0.00496 1.02831 D4 2.01792 0.00002 0.00594 0.00064 0.00660 2.02452 D5 -0.11561 -0.00000 0.00472 0.00128 0.00600 -0.10961 D6 -2.10342 0.00005 0.00563 0.00141 0.00703 -2.09639 D7 0.06526 0.00001 0.00808 -0.00132 0.00676 0.07201 D8 -3.09037 0.00000 0.00571 -0.00094 0.00479 -3.08558 D9 0.27258 -0.00001 -0.01480 -0.00001 -0.01482 0.25776 D10 2.43295 -0.00002 -0.01596 0.00022 -0.01577 2.41719 D11 -1.83612 -0.00001 -0.01611 0.00042 -0.01569 -1.85181 D12 2.35516 -0.00002 -0.01431 -0.00068 -0.01499 2.34017 D13 -1.76765 -0.00003 -0.01547 -0.00046 -0.01594 -1.78359 D14 0.24647 -0.00003 -0.01562 -0.00025 -0.01587 0.23060 D15 -1.86542 -0.00001 -0.01408 -0.00049 -0.01456 -1.87998 D16 0.29495 -0.00002 -0.01524 -0.00027 -0.01551 0.27944 D17 2.30907 -0.00001 -0.01539 -0.00006 -0.01544 2.29363 D18 1.40363 -0.00003 -0.01068 -0.00030 -0.01099 1.39264 D19 -0.72896 -0.00001 -0.00962 -0.00035 -0.00998 -0.73894 D20 -2.75280 -0.00002 -0.00950 -0.00065 -0.01016 -2.76296 D21 -2.80469 -0.00001 -0.01213 0.00121 -0.01091 -2.81560 D22 1.34591 0.00001 -0.01107 0.00116 -0.00990 1.33600 D23 -0.67793 0.00000 -0.01094 0.00087 -0.01008 -0.68801 D24 -0.75970 -0.00001 -0.01079 0.00005 -0.01073 -0.77043 D25 -2.89229 0.00001 -0.00973 -0.00000 -0.00972 -2.90201 D26 1.36705 0.00000 -0.00960 -0.00030 -0.00990 1.35715 D27 1.32319 -0.00002 -0.00080 0.00067 -0.00016 1.32303 D28 -0.84653 -0.00002 -0.00006 0.00042 0.00035 -0.84618 D29 -2.85383 0.00001 -0.00028 0.00026 -0.00004 -2.85387 D30 1.09722 -0.00001 0.00870 -0.00025 0.00842 1.10564 D31 -3.04522 -0.00001 0.00839 -0.00049 0.00788 -3.03734 D32 -1.03735 0.00000 0.00836 0.00005 0.00839 -1.02896 D33 -1.05974 -0.00001 0.00863 -0.00010 0.00852 -1.05122 D34 1.08101 -0.00001 0.00832 -0.00035 0.00797 1.08898 D35 3.08887 0.00000 0.00828 0.00019 0.00849 3.09736 D36 -3.07273 -0.00000 0.00957 -0.00060 0.00895 -3.06378 D37 -0.93198 -0.00000 0.00926 -0.00084 0.00840 -0.92358 D38 1.07589 0.00001 0.00922 -0.00030 0.00892 1.08480 D39 -0.81871 0.00003 0.00692 0.00014 0.00707 -0.81164 D40 -2.96051 0.00001 0.00729 0.00018 0.00748 -2.95303 D41 1.31315 0.00001 0.00691 -0.00002 0.00689 1.32003 D42 1.28675 0.00003 0.00561 0.00031 0.00592 1.29267 D43 -0.85505 0.00001 0.00598 0.00035 0.00633 -0.84872 D44 -2.86457 0.00001 0.00560 0.00015 0.00574 -2.85884 D45 -2.95272 0.00002 0.00632 0.00038 0.00672 -2.94599 D46 1.18867 -0.00000 0.00670 0.00043 0.00713 1.19580 D47 -0.82086 0.00000 0.00632 0.00022 0.00654 -0.81432 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.024168 0.001800 NO RMS Displacement 0.007862 0.001200 NO Predicted change in Energy=-2.676951D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 9 13:16:38 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017455 -0.011100 -0.005856 2 6 0 -0.004159 -0.005823 1.515224 3 6 0 2.419261 -0.001049 0.160667 4 6 0 0.634597 -1.255037 2.179202 5 6 0 2.726145 -1.402445 0.685079 6 6 0 1.490074 -2.113685 1.242914 7 1 0 -1.060857 0.085394 1.791909 8 1 0 1.236945 -0.940133 3.047206 9 1 0 2.357061 0.724032 0.988387 10 1 0 3.499657 -1.305692 1.465855 11 1 0 0.494617 0.914006 1.859361 12 1 0 3.211377 0.347692 -0.514495 13 1 0 -0.171935 -1.887586 2.578592 14 1 0 3.160318 -2.014517 -0.120598 15 1 0 1.807286 -3.024266 1.774395 16 1 0 0.862284 -2.458623 0.403810 17 8 0 1.226909 0.035983 -0.619482 18 8 0 -0.972447 -0.037533 -0.686565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521243 0.000000 3 C 2.407593 2.776294 0.000000 4 C 2.588961 1.552227 2.971867 0.000000 5 C 3.122536 3.177146 1.527448 2.574627 0.000000 6 C 2.854627 2.598070 2.549093 1.531585 1.531311 7 H 2.098578 1.096124 3.844430 2.195749 4.216649 8 H 3.416349 2.181797 3.257584 1.102460 2.830387 9 H 2.646261 2.526975 1.102148 2.881256 2.179478 10 H 3.995953 3.737489 2.138426 2.952965 1.103311 11 H 2.136010 1.101495 2.725278 2.196961 3.424121 12 H 3.254011 3.818953 1.097685 4.057651 2.176558 13 H 3.199443 2.167932 4.014932 1.100057 3.495658 14 H 3.728865 4.089582 2.163869 3.499308 1.101024 15 H 3.930897 3.529801 3.481159 2.160842 2.158985 16 H 2.621437 2.828816 2.919412 2.156961 2.160695 17 O 1.357031 2.464599 1.425380 3.138502 2.453296 18 O 1.201653 2.405507 3.496114 3.503930 4.174203 6 7 8 9 10 6 C 0.000000 7 H 3.412418 0.000000 8 H 2.167203 2.812005 0.000000 9 H 2.978102 3.568707 2.874516 0.000000 10 H 2.177379 4.779092 2.784631 2.377663 0.000000 11 H 3.246207 1.763703 2.323760 2.064796 3.756618 12 H 3.479906 4.862128 4.271134 1.769220 2.595875 13 H 2.144162 2.302543 1.761309 3.968012 3.880383 14 H 2.158406 5.087793 3.858581 3.061817 1.770429 15 H 1.101023 4.230430 2.507777 3.869083 2.431628 16 H 1.103267 3.478120 3.071437 3.564462 3.068050 17 O 2.856370 3.324323 3.794404 2.082282 3.363645 18 O 3.754638 2.483096 4.431382 3.804085 5.122583 11 12 13 14 15 11 H 0.000000 12 H 3.651943 0.000000 13 H 2.968249 5.100044 0.000000 14 H 4.427465 2.395369 4.290181 0.000000 15 H 4.152145 4.310520 2.419936 2.537969 0.000000 16 H 3.691672 3.773185 2.474949 2.398582 1.758261 17 O 2.729805 2.011541 3.985544 2.862081 3.928436 18 O 3.088598 4.205043 3.837286 4.616117 4.764851 16 17 18 16 H 0.000000 17 O 2.720871 0.000000 18 O 3.227512 2.201606 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.23D-03 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 1.287396 -0.141155 -0.040946 2 6 0 0.738934 1.033882 0.754450 3 6 0 -0.704097 -1.332864 0.599591 4 6 0 -0.598752 1.612882 0.220814 5 6 0 -1.792503 -0.627719 -0.207402 6 6 0 -1.333193 0.716084 -0.780237 7 1 0 1.528410 1.794020 0.734319 8 1 0 -1.263032 1.841687 1.070401 9 1 0 -0.629342 -0.908874 1.614172 10 1 0 -2.662478 -0.486076 0.456207 11 1 0 0.632357 0.714623 1.803262 12 1 0 -0.929046 -2.401301 0.712518 13 1 0 -0.389865 2.573522 -0.272806 14 1 0 -2.122958 -1.276652 -1.033199 15 1 0 -2.206523 1.255803 -1.178045 16 1 0 -0.673056 0.533459 -1.645145 17 8 0 0.564499 -1.289585 -0.048867 18 8 0 2.326603 -0.111273 -0.643546 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0262785 2.0186547 1.4954400 Leave Link 202 at Wed Oct 9 13:16:38 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 16 primitive shells out of 226 were deleted. There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 334 primitive gaussians, 170 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 400.1374381069 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 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. R6Disp: Grimme-D2 Dispersion energy= -0.0113917140 Hartrees. Nuclear repulsion after empirical dispersion term = 400.1260463929 Hartrees. Leave Link 301 at Wed Oct 9 13:16:38 2024, MaxMem= 104857600 cpu: 0.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 162 RedAO= T EigKep= 2.36D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 18 MxSgA2= 18. Leave Link 302 at Wed Oct 9 13:16:38 2024, MaxMem= 104857600 cpu: 2.9 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 9 13:16:38 2024, MaxMem= 104857600 cpu: 0.5 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) Initial guess from the checkpoint file: "caprolactona.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000565 0.000029 -0.001055 Ang= 0.14 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -368.538870301130 Leave Link 401 at Wed Oct 9 13:16:39 2024, MaxMem= 104857600 cpu: 11.6 elap: 0.8 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104794682 LenY= 104765341 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -385.019193251306 DIIS: error= 3.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -385.019193251306 IErMin= 1 ErrMin= 3.43D-04 ErrMax= 3.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-05 BMatP= 5.37D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.809 Goal= None Shift= 0.000 RMSDP=6.22D-05 MaxDP=1.65D-03 OVMax= 1.82D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 6.22D-05 CP: 1.00D+00 E= -385.019286889540 Delta-E= -0.000093638234 Rises=F Damp=F DIIS: error= 6.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -385.019286889540 IErMin= 2 ErrMin= 6.63D-05 ErrMax= 6.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-06 BMatP= 5.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D+00 0.121D+01 Coeff: -0.209D+00 0.121D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=1.85D-05 MaxDP=3.98D-04 DE=-9.36D-05 OVMax= 6.86D-04 Cycle 3 Pass 0 IDiag 1: RMSU= 1.09D-05 CP: 1.00D+00 1.24D+00 E= -385.019292600839 Delta-E= -0.000005711300 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -385.019292600839 IErMin= 3 ErrMin= 1.20D-05 ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-08 BMatP= 2.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-01 0.113D+00 0.917D+00 Coeff: -0.299D-01 0.113D+00 0.917D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=3.88D-06 MaxDP=6.42D-05 DE=-5.71D-06 OVMax= 1.58D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -385.019288178707 Delta-E= 0.000004422132 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -385.019288178707 IErMin= 1 ErrMin= 1.79D-05 ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 1.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=3.88D-06 MaxDP=6.42D-05 DE= 4.42D-06 OVMax= 1.38D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.81D-06 CP: 1.00D+00 E= -385.019288283022 Delta-E= -0.000000104314 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -385.019288283022 IErMin= 1 ErrMin= 1.79D-05 ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 1.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D+00 0.587D+00 Coeff: 0.413D+00 0.587D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=6.67D-05 DE=-1.04D-07 OVMax= 1.14D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 1.00D+00 9.84D-01 E= -385.019288349383 Delta-E= -0.000000066362 Rises=F Damp=F DIIS: error= 9.43D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -385.019288349383 IErMin= 3 ErrMin= 9.43D-06 ErrMax= 9.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 1.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-01 0.276D+00 0.754D+00 Coeff: -0.307D-01 0.276D+00 0.754D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=7.02D-07 MaxDP=2.24D-05 DE=-6.64D-08 OVMax= 3.75D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.58D-07 CP: 1.00D+00 1.06D+00 8.55D-01 E= -385.019288361940 Delta-E= -0.000000012556 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -385.019288361940 IErMin= 4 ErrMin= 1.71D-06 ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 1.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-01 0.102D+00 0.365D+00 0.572D+00 Coeff: -0.394D-01 0.102D+00 0.365D+00 0.572D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=5.98D-06 DE=-1.26D-08 OVMax= 8.54D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.68D-07 CP: 1.00D+00 1.07D+00 8.86D-01 8.82D-01 E= -385.019288363273 Delta-E= -0.000000001334 Rises=F Damp=F DIIS: error= 4.62D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -385.019288363273 IErMin= 5 ErrMin= 4.62D-07 ErrMax= 4.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-11 BMatP= 1.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.711D-02 0.206D-02 0.230D-01 0.140D+00 0.842D+00 Coeff: -0.711D-02 0.206D-02 0.230D-01 0.140D+00 0.842D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=8.72D-08 MaxDP=2.63D-06 DE=-1.33D-09 OVMax= 6.83D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.61D-08 CP: 1.00D+00 1.08D+00 8.93D-01 9.94D-01 1.18D+00 E= -385.019288363384 Delta-E= -0.000000000111 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -385.019288363384 IErMin= 6 ErrMin= 2.32D-07 ErrMax= 2.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-11 BMatP= 6.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D-02-0.210D-01-0.686D-01-0.566D-01 0.388D+00 0.753D+00 Coeff: 0.523D-02-0.210D-01-0.686D-01-0.566D-01 0.388D+00 0.753D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=4.88D-08 MaxDP=1.28D-06 DE=-1.11D-10 OVMax= 4.41D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.37D-08 CP: 1.00D+00 1.08D+00 8.98D-01 1.06D+00 1.36D+00 CP: 1.04D+00 E= -385.019288363429 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 9.35D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -385.019288363429 IErMin= 7 ErrMin= 9.35D-08 ErrMax= 9.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 2.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-02-0.144D-02-0.651D-02-0.185D-01-0.911D-01 0.348D-01 Coeff-Com: 0.108D+01 Coeff: 0.111D-02-0.144D-02-0.651D-02-0.185D-01-0.911D-01 0.348D-01 Coeff: 0.108D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=6.94D-07 DE=-4.50D-11 OVMax= 2.46D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.58D-09 CP: 1.00D+00 1.08D+00 8.99D-01 1.08D+00 1.42D+00 CP: 1.25D+00 1.42D+00 E= -385.019288363425 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 3.26D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -385.019288363429 IErMin= 8 ErrMin= 3.26D-08 ErrMax= 3.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-13 BMatP= 1.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-03 0.276D-02 0.871D-02 0.609D-02-0.588D-01-0.100D+00 Coeff-Com: 0.111D+00 0.103D+01 Coeff: -0.586D-03 0.276D-02 0.871D-02 0.609D-02-0.588D-01-0.100D+00 Coeff: 0.111D+00 0.103D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=7.93D-09 MaxDP=2.45D-07 DE= 3.87D-12 OVMax= 8.83D-07 SCF Done: E(RwB97XD) = -385.019288363 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0067 KE= 3.824522427780D+02 PE=-1.698304591929D+03 EE= 5.307070143943D+02 Leave Link 502 at Wed Oct 9 13:16:53 2024, MaxMem= 104857600 cpu: 226.6 elap: 14.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed Oct 9 13:16:54 2024, MaxMem= 104857600 cpu: 1.9 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 9 13:16:54 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Oct 9 13:16:57 2024, MaxMem= 104857600 cpu: 51.6 elap: 3.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l716.exe) Dipole =-1.51738494D+00 4.02468218D-01 7.72713699D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000430169 -0.000012050 0.000020149 2 6 0.000046745 -0.000010871 -0.000139139 3 6 0.000358225 -0.000047032 0.000184489 4 6 -0.000003071 -0.000034795 -0.000019114 5 6 -0.000097936 0.000099319 -0.000052759 6 6 0.000018284 -0.000029929 0.000064392 7 1 0.000046897 0.000005434 -0.000033547 8 1 -0.000023494 -0.000004269 -0.000070445 9 1 0.000019411 -0.000078573 -0.000140954 10 1 -0.000045461 -0.000023967 -0.000025393 11 1 -0.000170654 -0.000039803 0.000014868 12 1 -0.000052203 -0.000022801 0.000030626 13 1 0.000032466 0.000050353 -0.000023315 14 1 -0.000035795 0.000041792 0.000028791 15 1 -0.000008434 0.000059799 -0.000035360 16 1 0.000039543 0.000025532 0.000058531 17 8 -0.000087229 -0.000022046 -0.000148300 18 8 0.000392876 0.000043908 0.000286481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430169 RMS 0.000118767 Leave Link 716 at Wed Oct 9 13:16:57 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000486977 RMS 0.000073641 Search for a local minimum. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .73641D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.72D-06 DEPred=-2.68D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.64D-02 DXNew= 5.0454D-01 1.9910D-01 Trust test= 1.02D+00 RLast= 6.64D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00043 0.00474 0.01241 0.01573 0.02617 Eigenvalues --- 0.02799 0.03671 0.03920 0.04268 0.04734 Eigenvalues --- 0.04924 0.05186 0.05437 0.05825 0.07344 Eigenvalues --- 0.08276 0.08378 0.08638 0.08715 0.09656 Eigenvalues --- 0.10478 0.11827 0.12107 0.12599 0.13436 Eigenvalues --- 0.18028 0.19517 0.21883 0.24567 0.25630 Eigenvalues --- 0.26655 0.27853 0.28463 0.30372 0.31812 Eigenvalues --- 0.33161 0.33279 0.33368 0.33406 0.33419 Eigenvalues --- 0.33469 0.33577 0.33784 0.34088 0.34552 Eigenvalues --- 0.41943 0.49700 1.14567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-4.13089284D-06. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -2.72D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8354502453D-02 NUsed= 6 OKEnD=F EnDIS=F InvSVX: RCond= 2.94D-07 Info= 0 Equed=N FErr= 2.22D-11 BErr= 7.87D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.07941 0.39460 -0.12255 -0.08092 -0.10749 RFO-DIIS coefs: -0.16305 Iteration 1 RMS(Cart)= 0.00595144 RMS(Int)= 0.00003086 Iteration 2 RMS(Cart)= 0.00002209 RMS(Int)= 0.00002605 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002605 ITry= 1 IFail=0 DXMaxC= 1.96D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87473 -0.00019 0.00131 -0.00119 0.00012 2.87485 R2 2.56442 0.00014 -0.00057 0.00026 -0.00030 2.56411 R3 2.27079 -0.00049 0.00066 -0.00072 -0.00006 2.27073 R4 2.93328 -0.00004 0.00089 -0.00060 0.00027 2.93356 R5 2.07137 -0.00005 0.00013 -0.00020 -0.00007 2.07130 R6 2.08152 -0.00011 0.00038 -0.00032 0.00006 2.08158 R7 2.88646 -0.00017 0.00035 -0.00091 -0.00054 2.88592 R8 2.08276 -0.00016 0.00052 -0.00045 0.00007 2.08283 R9 2.07432 -0.00006 0.00029 -0.00032 -0.00003 2.07429 R10 2.69358 0.00018 -0.00076 0.00047 -0.00027 2.69330 R11 2.89428 -0.00006 0.00063 -0.00070 -0.00008 2.89420 R12 2.08335 -0.00007 0.00030 -0.00030 -0.00000 2.08335 R13 2.07881 -0.00006 0.00012 -0.00022 -0.00011 2.07870 R14 2.89376 -0.00004 0.00082 -0.00078 0.00004 2.89379 R15 2.08496 -0.00005 0.00019 -0.00023 -0.00004 2.08492 R16 2.08063 -0.00006 0.00017 -0.00024 -0.00006 2.08057 R17 2.08063 -0.00007 0.00019 -0.00026 -0.00007 2.08056 R18 2.08487 -0.00007 0.00023 -0.00028 -0.00004 2.08483 A1 2.05407 0.00012 -0.00004 0.00065 0.00054 2.05460 A2 2.15891 -0.00008 -0.00054 0.00003 -0.00049 2.15841 A3 2.07009 -0.00004 0.00059 -0.00067 -0.00007 2.07003 A4 2.00322 -0.00005 0.00133 0.00015 0.00138 2.00460 A5 1.84043 -0.00001 -0.00077 -0.00033 -0.00108 1.83935 A6 1.88479 0.00003 -0.00085 0.00014 -0.00068 1.88411 A7 1.93447 0.00004 0.00040 -0.00035 0.00009 1.93455 A8 1.93058 0.00003 -0.00021 0.00049 0.00029 1.93087 A9 1.86312 -0.00005 -0.00002 -0.00014 -0.00017 1.86295 A10 1.93595 0.00003 -0.00071 0.00068 -0.00004 1.93590 A11 1.93657 0.00005 -0.00014 0.00025 0.00013 1.93671 A12 1.96039 -0.00010 -0.00014 -0.00033 -0.00050 1.95990 A13 1.86883 -0.00002 -0.00056 0.00063 0.00007 1.86890 A14 1.92489 0.00001 0.00063 -0.00043 0.00021 1.92510 A15 1.83252 0.00004 0.00099 -0.00083 0.00017 1.83269 A16 2.00374 0.00000 -0.00022 0.00017 -0.00017 2.00357 A17 1.90895 -0.00001 0.00078 -0.00033 0.00046 1.90941 A18 1.89269 -0.00001 0.00011 -0.00018 -0.00003 1.89266 A19 1.91375 0.00001 -0.00090 0.00024 -0.00063 1.91312 A20 1.88504 -0.00000 0.00073 -0.00026 0.00050 1.88554 A21 1.85352 0.00001 -0.00051 0.00039 -0.00013 1.85339 A22 1.97037 0.00006 -0.00064 0.00028 -0.00044 1.96993 A23 1.87901 -0.00002 -0.00031 0.00005 -0.00024 1.87877 A24 1.91562 -0.00001 0.00008 -0.00012 -0.00001 1.91561 A25 1.92714 -0.00001 -0.00008 -0.00012 -0.00018 1.92696 A26 1.90358 -0.00003 0.00094 -0.00031 0.00066 1.90423 A27 1.86515 0.00002 0.00003 0.00022 0.00024 1.86539 A28 1.99673 0.00011 -0.00138 0.00017 -0.00127 1.99546 A29 1.90656 -0.00000 0.00035 -0.00001 0.00036 1.90692 A30 1.89905 -0.00006 0.00030 -0.00008 0.00024 1.89929 A31 1.90436 -0.00004 0.00037 -0.00025 0.00015 1.90451 A32 1.90442 -0.00003 0.00079 -0.00023 0.00056 1.90499 A33 1.84679 0.00002 -0.00036 0.00042 0.00005 1.84684 A34 2.09111 0.00000 0.00040 -0.00057 -0.00023 2.09088 D1 -1.13396 0.00006 0.00315 0.00106 0.00426 -1.12970 D2 3.01509 0.00004 0.00238 0.00166 0.00407 3.01916 D3 1.02831 0.00009 0.00315 0.00191 0.00508 1.03339 D4 2.02452 0.00002 0.00504 0.00058 0.00564 2.03016 D5 -0.10961 0.00000 0.00427 0.00117 0.00545 -0.10417 D6 -2.09639 0.00005 0.00504 0.00142 0.00645 -2.08994 D7 0.07201 -0.00001 0.00614 -0.00153 0.00460 0.07661 D8 -3.08558 0.00002 0.00435 -0.00107 0.00329 -3.08229 D9 0.25776 -0.00001 -0.01180 0.00010 -0.01171 0.24605 D10 2.41719 0.00000 -0.01255 0.00028 -0.01230 2.40489 D11 -1.85181 0.00000 -0.01267 0.00047 -0.01222 -1.86403 D12 2.34017 -0.00002 -0.01159 -0.00049 -0.01209 2.32808 D13 -1.78359 -0.00001 -0.01234 -0.00032 -0.01267 -1.79627 D14 0.23060 -0.00001 -0.01247 -0.00013 -0.01259 0.21801 D15 -1.87998 -0.00004 -0.01149 -0.00058 -0.01206 -1.89204 D16 0.27944 -0.00003 -0.01224 -0.00040 -0.01264 0.26680 D17 2.29363 -0.00003 -0.01237 -0.00021 -0.01256 2.28107 D18 1.39264 0.00000 -0.00737 -0.00020 -0.00758 1.38507 D19 -0.73894 -0.00001 -0.00664 -0.00026 -0.00690 -0.74584 D20 -2.76296 -0.00001 -0.00654 -0.00049 -0.00704 -2.77000 D21 -2.81560 0.00003 -0.00862 0.00119 -0.00744 -2.82304 D22 1.33600 0.00001 -0.00789 0.00113 -0.00676 1.32925 D23 -0.68801 0.00001 -0.00779 0.00090 -0.00690 -0.69491 D24 -0.77043 0.00005 -0.00756 0.00009 -0.00745 -0.77788 D25 -2.90201 0.00004 -0.00682 0.00003 -0.00677 -2.90879 D26 1.35715 0.00004 -0.00673 -0.00019 -0.00691 1.35024 D27 1.32303 -0.00007 -0.00112 0.00078 -0.00038 1.32265 D28 -0.84618 -0.00003 -0.00057 0.00047 -0.00012 -0.84630 D29 -2.85387 -0.00003 -0.00074 0.00038 -0.00039 -2.85425 D30 1.10564 -0.00001 0.00696 -0.00027 0.00665 1.11229 D31 -3.03734 0.00001 0.00673 -0.00048 0.00622 -3.03111 D32 -1.02896 0.00000 0.00666 -0.00003 0.00661 -1.02234 D33 -1.05122 -0.00001 0.00681 -0.00014 0.00665 -1.04457 D34 1.08898 0.00001 0.00658 -0.00036 0.00623 1.09521 D35 3.09736 0.00000 0.00651 0.00010 0.00662 3.10398 D36 -3.06378 -0.00002 0.00749 -0.00059 0.00687 -3.05691 D37 -0.92358 0.00000 0.00726 -0.00080 0.00644 -0.91713 D38 1.08480 -0.00001 0.00719 -0.00035 0.00684 1.09164 D39 -0.81164 0.00004 0.00502 -0.00001 0.00503 -0.80661 D40 -2.95303 -0.00001 0.00526 0.00007 0.00534 -2.94769 D41 1.32003 0.00001 0.00506 -0.00016 0.00489 1.32492 D42 1.29267 0.00004 0.00413 0.00016 0.00430 1.29697 D43 -0.84872 0.00000 0.00437 0.00024 0.00460 -0.84412 D44 -2.85884 0.00002 0.00416 0.00000 0.00415 -2.85469 D45 -2.94599 0.00004 0.00467 0.00017 0.00487 -2.94113 D46 1.19580 -0.00000 0.00491 0.00025 0.00517 1.20097 D47 -0.81432 0.00001 0.00471 0.00002 0.00472 -0.80960 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.019625 0.001800 NO RMS Displacement 0.005951 0.001200 NO Predicted change in Energy=-1.618712D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 9 13:16:57 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019057 -0.010900 -0.007598 2 6 0 -0.006869 -0.007106 1.513483 3 6 0 2.420055 -0.001068 0.164346 4 6 0 0.637864 -1.251972 2.180179 5 6 0 2.725104 -1.404900 0.682441 6 6 0 1.489044 -2.113963 1.243115 7 1 0 -1.065161 0.077104 1.786112 8 1 0 1.245478 -0.932054 3.042662 9 1 0 2.355972 0.719883 0.995573 10 1 0 3.501805 -1.312769 1.460579 11 1 0 0.484231 0.916328 1.859101 12 1 0 3.213849 0.350843 -0.507162 13 1 0 -0.165224 -1.883377 2.588074 14 1 0 3.154443 -2.015231 -0.127094 15 1 0 1.805795 -3.024485 1.774893 16 1 0 0.858682 -2.458644 0.405864 17 8 0 1.229656 0.039576 -0.618336 18 8 0 -0.969197 -0.037644 -0.690629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521306 0.000000 3 C 2.407167 2.776718 0.000000 4 C 2.590280 1.552372 2.967246 0.000000 5 C 3.121231 3.179329 1.527161 2.573553 0.000000 6 C 2.854474 2.598019 2.548499 1.531544 1.531330 7 H 2.097777 1.096084 3.844862 2.195912 4.216697 8 H 3.414194 2.182268 3.245161 1.102460 2.825512 9 H 2.646047 2.525819 1.102187 2.871132 2.179223 10 H 3.997492 3.744108 2.137981 2.953587 1.103291 11 H 2.135580 1.101527 2.731524 2.197321 3.434259 12 H 3.253785 3.818921 1.097668 4.052964 2.176388 13 H 3.205876 2.167998 4.012631 1.100001 3.494907 14 H 3.723206 4.088759 2.163588 3.498462 1.100992 15 H 3.930827 3.529683 3.480262 2.161047 2.159082 16 H 2.620567 2.825958 2.921625 2.157085 2.161111 17 O 1.356870 2.464918 1.425235 3.138471 2.452529 18 O 1.201621 2.405227 3.495619 3.506961 4.171639 6 7 8 9 10 6 C 0.000000 7 H 3.408751 0.000000 8 H 2.166704 2.817157 0.000000 9 H 2.973807 3.569632 2.855288 0.000000 10 H 2.177248 4.784861 2.781895 2.379252 0.000000 11 H 3.251423 1.763587 2.323108 2.070673 3.772723 12 H 3.480474 4.862507 4.256943 1.769281 2.592785 13 H 2.144455 2.301416 1.761178 3.958466 3.878652 14 H 2.158882 5.083628 3.855486 3.062480 1.770542 15 H 1.100986 4.226390 2.509873 3.863978 2.430064 16 H 1.103245 3.469334 3.071286 3.562677 3.067825 17 O 2.858323 3.323998 3.787773 2.082332 3.363538 18 O 3.754119 2.481254 4.431954 3.804455 5.122841 11 12 13 14 15 11 H 0.000000 12 H 3.656472 0.000000 13 H 2.965054 5.098075 0.000000 14 H 4.434978 2.397141 4.290654 0.000000 15 H 4.157358 4.310828 2.418328 2.540669 0.000000 16 H 3.693582 3.778048 2.478176 2.398160 1.758249 17 O 2.731674 2.011535 3.990551 2.858033 3.930388 18 O 3.086039 4.205051 3.847466 4.607908 4.764514 16 17 18 16 H 0.000000 17 O 2.725383 0.000000 18 O 3.225628 2.201395 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.79D-03 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 1.287412 -0.140124 -0.041416 2 6 0 0.739431 1.037065 0.751247 3 6 0 -0.703304 -1.330720 0.602000 4 6 0 -0.603160 1.610600 0.223642 5 6 0 -1.790300 -0.631028 -0.211075 6 6 0 -1.333614 0.714846 -0.781190 7 1 0 1.527016 1.798832 0.722591 8 1 0 -1.267776 1.829693 1.075524 9 1 0 -0.631125 -0.901047 1.614416 10 1 0 -2.664286 -0.492994 0.447973 11 1 0 0.640691 0.722195 1.802183 12 1 0 -0.927460 -2.398728 0.720272 13 1 0 -0.401526 2.575661 -0.264212 14 1 0 -2.113323 -1.281832 -1.038295 15 1 0 -2.207674 1.253173 -1.179177 16 1 0 -0.671590 0.535863 -1.645388 17 8 0 0.566288 -1.289502 -0.044322 18 8 0 2.325994 -0.111079 -0.645069 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0265467 2.0184802 1.4959203 Leave Link 202 at Wed Oct 9 13:16:57 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 16 primitive shells out of 226 were deleted. There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 334 primitive gaussians, 170 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 400.1592143713 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 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. R6Disp: Grimme-D2 Dispersion energy= -0.0113958355 Hartrees. Nuclear repulsion after empirical dispersion term = 400.1478185358 Hartrees. Leave Link 301 at Wed Oct 9 13:16:57 2024, MaxMem= 104857600 cpu: 0.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 162 RedAO= T EigKep= 2.35D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 18 MxSgA2= 18. Leave Link 302 at Wed Oct 9 13:16:57 2024, MaxMem= 104857600 cpu: 2.9 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 9 13:16:57 2024, MaxMem= 104857600 cpu: 0.4 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) Initial guess from the checkpoint file: "caprolactona.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000462 0.000004 -0.000641 Ang= 0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Oct 9 13:16:58 2024, MaxMem= 104857600 cpu: 1.6 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104794682 LenY= 104765341 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -385.019233729688 DIIS: error= 2.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -385.019233729688 IErMin= 1 ErrMin= 2.39D-04 ErrMax= 2.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-05 BMatP= 3.04D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.809 Goal= None Shift= 0.000 RMSDP=4.68D-05 MaxDP=1.25D-03 OVMax= 1.41D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.68D-05 CP: 1.00D+00 E= -385.019286686123 Delta-E= -0.000052956435 Rises=F Damp=F DIIS: error= 4.77D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -385.019286686123 IErMin= 2 ErrMin= 4.77D-05 ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 3.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D+00 0.121D+01 Coeff: -0.209D+00 0.121D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=3.01D-04 DE=-5.30D-05 OVMax= 5.33D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.19D-06 CP: 1.00D+00 1.24D+00 E= -385.019289924977 Delta-E= -0.000003238853 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -385.019289924977 IErMin= 3 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-08 BMatP= 1.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-01 0.106D+00 0.922D+00 Coeff: -0.284D-01 0.106D+00 0.922D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=6.43D-05 DE=-3.24D-06 OVMax= 1.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.14D-06 CP: 1.00D+00 1.26D+00 1.22D+00 E= -385.019289991964 Delta-E= -0.000000066987 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -385.019289991964 IErMin= 3 ErrMin= 1.02D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-08 BMatP= 5.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-01-0.124D+00 0.506D+00 0.602D+00 Coeff: 0.158D-01-0.124D+00 0.506D+00 0.602D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=4.21D-05 DE=-6.70D-08 OVMax= 6.07D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.55D-07 CP: 1.00D+00 1.27D+00 1.33D+00 7.65D-01 E= -385.019290029616 Delta-E= -0.000000037652 Rises=F Damp=F DIIS: error= 2.86D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -385.019290029616 IErMin= 5 ErrMin= 2.86D-06 ErrMax= 2.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-09 BMatP= 4.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.981D-02-0.686D-01 0.167D+00 0.282D+00 0.609D+00 Coeff: 0.981D-02-0.686D-01 0.167D+00 0.282D+00 0.609D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=3.81D-07 MaxDP=1.19D-05 DE=-3.77D-08 OVMax= 2.35D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.69D-07 CP: 1.00D+00 1.27D+00 1.35D+00 8.32D-01 9.89D-01 E= -385.019290032874 Delta-E= -0.000000003258 Rises=F Damp=F DIIS: error= 9.99D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -385.019290032874 IErMin= 6 ErrMin= 9.99D-07 ErrMax= 9.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-10 BMatP= 2.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-02 0.108D-01-0.671D-01-0.655D-01 0.116D+00 0.101D+01 Coeff: -0.116D-02 0.108D-01-0.671D-01-0.655D-01 0.116D+00 0.101D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=6.40D-06 DE=-3.26D-09 OVMax= 2.37D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 1.27D+00 1.37D+00 8.72D-01 1.20D+00 CP: 1.25D+00 E= -385.019290033623 Delta-E= -0.000000000749 Rises=F Damp=F DIIS: error= 4.08D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -385.019290033623 IErMin= 7 ErrMin= 4.08D-07 ErrMax= 4.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 2.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-02 0.905D-02-0.260D-01-0.386D-01-0.562D-01 0.106D+00 Coeff-Com: 0.101D+01 Coeff: -0.123D-02 0.905D-02-0.260D-01-0.386D-01-0.562D-01 0.106D+00 Coeff: 0.101D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=8.98D-08 MaxDP=2.65D-06 DE=-7.49D-10 OVMax= 9.85D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.33D-08 CP: 1.00D+00 1.27D+00 1.37D+00 8.81D-01 1.26D+00 CP: 1.42D+00 1.44D+00 E= -385.019290033722 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -385.019290033722 IErMin= 8 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-12 BMatP= 2.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.498D-04-0.658D-03 0.643D-02 0.541D-02-0.178D-01-0.114D+00 Coeff-Com: 0.552D-01 0.107D+01 Coeff: 0.498D-04-0.658D-03 0.643D-02 0.541D-02-0.178D-01-0.114D+00 Coeff: 0.552D-01 0.107D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=3.52D-08 MaxDP=1.06D-06 DE=-9.90D-11 OVMax= 3.85D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.07D-08 CP: 1.00D+00 1.27D+00 1.37D+00 8.83D-01 1.27D+00 CP: 1.47D+00 1.70D+00 1.30D+00 E= -385.019290033734 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 3.11D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -385.019290033734 IErMin= 9 ErrMin= 3.11D-08 ErrMax= 3.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-13 BMatP= 2.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-03-0.134D-02 0.515D-02 0.638D-02 0.225D-02-0.467D-01 Coeff-Com: -0.122D+00 0.332D+00 0.825D+00 Coeff: 0.168D-03-0.134D-02 0.515D-02 0.638D-02 0.225D-02-0.467D-01 Coeff: -0.122D+00 0.332D+00 0.825D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=2.63D-07 DE=-1.24D-11 OVMax= 9.88D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 3.56D-09 CP: 1.00D+00 1.27D+00 1.37D+00 8.82D-01 1.27D+00 CP: 1.48D+00 1.77D+00 1.46D+00 1.07D+00 E= -385.019290033730 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 5.98D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -385.019290033734 IErMin=10 ErrMin= 5.98D-09 ErrMax= 5.98D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-14 BMatP= 4.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-04-0.176D-03 0.400D-03 0.671D-03 0.168D-02 0.513D-03 Coeff-Com: -0.262D-01-0.202D-01 0.145D+00 0.898D+00 Coeff: 0.245D-04-0.176D-03 0.400D-03 0.671D-03 0.168D-02 0.513D-03 Coeff: -0.262D-01-0.202D-01 0.145D+00 0.898D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=2.17D-09 MaxDP=4.31D-08 DE= 3.98D-12 OVMax= 1.57D-07 SCF Done: E(RwB97XD) = -385.019290034 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0067 KE= 3.824534998844D+02 PE=-1.698348660905D+03 EE= 5.307280524506D+02 Leave Link 502 at Wed Oct 9 13:17:13 2024, MaxMem= 104857600 cpu: 239.6 elap: 15.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed Oct 9 13:17:13 2024, MaxMem= 104857600 cpu: 1.9 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 9 13:17:13 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Oct 9 13:17:16 2024, MaxMem= 104857600 cpu: 51.3 elap: 3.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l716.exe) Dipole =-1.51741521D+00 4.03748557D-01 7.71758872D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000425841 0.000008108 0.000035085 2 6 0.000072384 -0.000036966 -0.000143684 3 6 0.000410319 -0.000031906 0.000183676 4 6 -0.000012600 -0.000035311 -0.000009571 5 6 -0.000081040 0.000106257 -0.000059389 6 6 0.000012857 -0.000023384 0.000063137 7 1 0.000029584 0.000016682 -0.000005384 8 1 -0.000026338 0.000002279 -0.000049497 9 1 0.000045124 -0.000065802 -0.000143129 10 1 -0.000030436 -0.000023734 -0.000014545 11 1 -0.000201124 -0.000036002 0.000045964 12 1 -0.000036417 -0.000020274 0.000023352 13 1 0.000015320 0.000043945 -0.000021990 14 1 -0.000017836 0.000034212 0.000023672 15 1 -0.000007201 0.000046366 -0.000026735 16 1 0.000024563 0.000020557 0.000044742 17 8 -0.000080301 -0.000046520 -0.000182005 18 8 0.000308980 0.000041494 0.000236302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425841 RMS 0.000115872 Leave Link 716 at Wed Oct 9 13:17:16 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389579 RMS 0.000074114 Search for a local minimum. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .74114D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.67D-06 DEPred=-1.62D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.12D-02 DXNew= 5.0454D-01 1.5354D-01 Trust test= 1.03D+00 RLast= 5.12D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00023 0.00487 0.01284 0.01589 0.02613 Eigenvalues --- 0.02810 0.03702 0.03925 0.04285 0.04736 Eigenvalues --- 0.04905 0.05189 0.05607 0.05798 0.07336 Eigenvalues --- 0.08316 0.08386 0.08626 0.08733 0.09669 Eigenvalues --- 0.10517 0.11809 0.12140 0.12620 0.13452 Eigenvalues --- 0.17955 0.19484 0.21994 0.24379 0.26016 Eigenvalues --- 0.26596 0.27916 0.28442 0.30084 0.31431 Eigenvalues --- 0.33164 0.33277 0.33364 0.33404 0.33419 Eigenvalues --- 0.33473 0.33610 0.33789 0.34131 0.34905 Eigenvalues --- 0.41766 0.51641 1.08155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-6.48297812D-06. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -1.67D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1448239879D-01 NUsed= 7 OKEnD=F EnDIS=F InvSVX: RCond= 2.29D-09 Info= 0 Equed=N FErr= 6.55D-09 BErr= 1.01D-16 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.26D-08 Info= 0 Equed=N FErr= 1.06D-09 BErr= 3.12D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 2.51D-08 Info= 0 Equed=N FErr= 8.35D-10 BErr= 4.03D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 3.35D-08 Info= 0 Equed=N FErr= 2.88D-10 BErr= 5.10D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 4.80D-08 Info= 0 Equed=N FErr= 2.39D-10 BErr= 8.74D-17 DIIS inversion failure, remove point 3. InvSVX: RCond= 6.16D-04 Info= 0 Equed=N FErr= 2.09D-14 BErr= 0.00D+00 Old DIIS coefficients: 3.88777 -2.88777 0.00000 0.00000 0.00000 Old DIIS coefficients: 0.00000 0.00000 RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01675114 RMS(Int)= 0.00014320 Iteration 2 RMS(Cart)= 0.00017997 RMS(Int)= 0.00004447 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004447 ITry= 1 IFail=0 DXMaxC= 6.09D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87485 -0.00013 0.00024 0.00029 0.00051 2.87536 R2 2.56411 0.00023 -0.00061 0.00038 -0.00021 2.56390 R3 2.27073 -0.00039 -0.00012 0.00002 -0.00010 2.27064 R4 2.93356 -0.00004 0.00055 0.00020 0.00072 2.93427 R5 2.07130 -0.00003 -0.00015 0.00006 -0.00009 2.07121 R6 2.08158 -0.00011 0.00012 0.00004 0.00016 2.08174 R7 2.88592 -0.00015 -0.00108 -0.00051 -0.00157 2.88435 R8 2.08283 -0.00015 0.00015 0.00007 0.00022 2.08305 R9 2.07429 -0.00005 -0.00006 0.00001 -0.00006 2.07424 R10 2.69330 0.00024 -0.00055 0.00054 0.00003 2.69333 R11 2.89420 -0.00003 -0.00016 -0.00005 -0.00022 2.89397 R12 2.08335 -0.00005 -0.00000 0.00006 0.00006 2.08341 R13 2.07870 -0.00004 -0.00021 -0.00003 -0.00024 2.07846 R14 2.89379 0.00002 0.00007 0.00029 0.00035 2.89414 R15 2.08492 -0.00003 -0.00008 0.00006 -0.00002 2.08490 R16 2.08057 -0.00004 -0.00012 0.00002 -0.00011 2.08047 R17 2.08056 -0.00005 -0.00014 -0.00000 -0.00015 2.08041 R18 2.08483 -0.00005 -0.00008 0.00005 -0.00004 2.08479 A1 2.05460 0.00013 0.00108 0.00105 0.00203 2.05663 A2 2.15841 -0.00009 -0.00098 -0.00066 -0.00160 2.15682 A3 2.07003 -0.00004 -0.00013 -0.00040 -0.00049 2.06954 A4 2.00460 -0.00006 0.00277 0.00174 0.00434 2.00894 A5 1.83935 0.00000 -0.00216 -0.00114 -0.00324 1.83611 A6 1.88411 0.00006 -0.00136 0.00015 -0.00117 1.88293 A7 1.93455 0.00005 0.00018 -0.00043 -0.00018 1.93438 A8 1.93087 0.00002 0.00057 0.00044 0.00103 1.93190 A9 1.86295 -0.00007 -0.00033 -0.00101 -0.00137 1.86158 A10 1.93590 0.00003 -0.00009 0.00039 0.00029 1.93619 A11 1.93671 0.00006 0.00026 0.00003 0.00033 1.93703 A12 1.95990 -0.00013 -0.00099 -0.00042 -0.00143 1.95846 A13 1.86890 -0.00003 0.00013 0.00004 0.00017 1.86907 A14 1.92510 0.00002 0.00042 0.00016 0.00058 1.92568 A15 1.83269 0.00006 0.00034 -0.00022 0.00014 1.83283 A16 2.00357 -0.00000 -0.00033 -0.00012 -0.00065 2.00292 A17 1.90941 -0.00001 0.00093 0.00037 0.00134 1.91075 A18 1.89266 -0.00001 -0.00005 -0.00028 -0.00025 1.89241 A19 1.91312 0.00002 -0.00126 -0.00030 -0.00149 1.91163 A20 1.88554 0.00000 0.00099 0.00040 0.00144 1.88698 A21 1.85339 0.00001 -0.00026 -0.00008 -0.00037 1.85302 A22 1.96993 0.00006 -0.00088 -0.00006 -0.00106 1.96887 A23 1.87877 -0.00002 -0.00048 -0.00012 -0.00057 1.87820 A24 1.91561 -0.00001 -0.00002 -0.00014 -0.00011 1.91551 A25 1.92696 0.00000 -0.00036 -0.00009 -0.00041 1.92655 A26 1.90423 -0.00004 0.00131 0.00037 0.00171 1.90595 A27 1.86539 0.00001 0.00047 0.00003 0.00048 1.86587 A28 1.99546 0.00017 -0.00254 -0.00068 -0.00333 1.99213 A29 1.90692 -0.00002 0.00073 0.00012 0.00089 1.90781 A30 1.89929 -0.00008 0.00048 0.00005 0.00055 1.89984 A31 1.90451 -0.00006 0.00030 0.00003 0.00038 1.90489 A32 1.90499 -0.00005 0.00113 0.00043 0.00157 1.90655 A33 1.84684 0.00003 0.00011 0.00011 0.00020 1.84705 A34 2.09088 0.00004 -0.00046 0.00041 -0.00014 2.09073 D1 -1.12970 0.00008 0.00852 0.00592 0.01451 -1.11519 D2 3.01916 0.00006 0.00814 0.00621 0.01440 3.03356 D3 1.03339 0.00011 0.01015 0.00784 0.01801 1.05140 D4 2.03016 0.00003 0.01127 0.00686 0.01816 2.04832 D5 -0.10417 0.00000 0.01089 0.00715 0.01805 -0.08612 D6 -2.08994 0.00005 0.01290 0.00878 0.02166 -2.06828 D7 0.07661 -0.00003 0.00920 0.00167 0.01084 0.08745 D8 -3.08229 0.00002 0.00658 0.00077 0.00736 -3.07493 D9 0.24605 -0.00000 -0.02342 -0.01055 -0.03398 0.21207 D10 2.40489 0.00001 -0.02459 -0.01073 -0.03536 2.36952 D11 -1.86403 0.00001 -0.02443 -0.01078 -0.03523 -1.89925 D12 2.32808 -0.00001 -0.02417 -0.01114 -0.03532 2.29276 D13 -1.79627 0.00001 -0.02535 -0.01132 -0.03670 -1.83297 D14 0.21801 0.00000 -0.02519 -0.01137 -0.03656 0.18144 D15 -1.89204 -0.00005 -0.02411 -0.01239 -0.03648 -1.92851 D16 0.26680 -0.00004 -0.02529 -0.01257 -0.03786 0.22894 D17 2.28107 -0.00004 -0.02513 -0.01262 -0.03772 2.24335 D18 1.38507 0.00002 -0.01515 -0.00441 -0.01957 1.36550 D19 -0.74584 -0.00000 -0.01380 -0.00418 -0.01798 -0.76381 D20 -2.77000 0.00000 -0.01408 -0.00408 -0.01817 -2.78817 D21 -2.82304 0.00004 -0.01487 -0.00408 -0.01895 -2.84199 D22 1.32925 0.00001 -0.01351 -0.00385 -0.01736 1.31189 D23 -0.69491 0.00002 -0.01380 -0.00375 -0.01756 -0.71247 D24 -0.77788 0.00007 -0.01490 -0.00460 -0.01948 -0.79736 D25 -2.90879 0.00005 -0.01354 -0.00437 -0.01789 -2.92667 D26 1.35024 0.00005 -0.01383 -0.00427 -0.01809 1.33215 D27 1.32265 -0.00009 -0.00076 -0.00041 -0.00123 1.32142 D28 -0.84630 -0.00004 -0.00024 -0.00073 -0.00099 -0.84729 D29 -2.85425 -0.00005 -0.00077 -0.00074 -0.00154 -2.85580 D30 1.11229 -0.00001 0.01330 0.00596 0.01919 1.13149 D31 -3.03111 0.00002 0.01244 0.00561 0.01802 -3.01309 D32 -1.02234 -0.00000 0.01323 0.00584 0.01905 -1.00330 D33 -1.04457 -0.00001 0.01331 0.00579 0.01907 -1.02550 D34 1.09521 0.00002 0.01246 0.00544 0.01790 1.11311 D35 3.10398 -0.00000 0.01324 0.00566 0.01893 3.12290 D36 -3.05691 -0.00002 0.01374 0.00582 0.01951 -3.03740 D37 -0.91713 0.00000 0.01289 0.00547 0.01834 -0.89879 D38 1.09164 -0.00002 0.01367 0.00570 0.01936 1.11100 D39 -0.80661 0.00004 0.01007 0.00327 0.01337 -0.79324 D40 -2.94769 -0.00001 0.01068 0.00357 0.01426 -2.93344 D41 1.32492 0.00001 0.00977 0.00318 0.01295 1.33787 D42 1.29697 0.00005 0.00859 0.00301 0.01162 1.30859 D43 -0.84412 0.00000 0.00920 0.00332 0.01251 -0.83161 D44 -2.85469 0.00003 0.00830 0.00293 0.01120 -2.84349 D45 -2.94113 0.00004 0.00974 0.00322 0.01299 -2.92813 D46 1.20097 -0.00001 0.01035 0.00352 0.01388 1.21485 D47 -0.80960 0.00002 0.00944 0.00313 0.01257 -0.79703 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.060890 0.001800 NO RMS Displacement 0.016745 0.001200 NO Predicted change in Energy=-3.318989D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 9 13:17:16 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023386 -0.009354 -0.012208 2 6 0 -0.015080 -0.011290 1.508882 3 6 0 2.423146 -0.001484 0.173948 4 6 0 0.647019 -1.243430 2.183044 5 6 0 2.722520 -1.411688 0.675332 6 6 0 1.486290 -2.114555 1.243882 7 1 0 -1.077810 0.051482 1.769573 8 1 0 1.268967 -0.909209 3.029781 9 1 0 2.354985 0.709007 1.013962 10 1 0 3.507891 -1.332240 1.446116 11 1 0 0.452010 0.922459 1.860290 12 1 0 3.221178 0.357842 -0.488501 13 1 0 -0.146014 -1.871555 2.614651 14 1 0 3.138553 -2.017490 -0.144410 15 1 0 1.801642 -3.024957 1.776534 16 1 0 0.848754 -2.458375 0.411752 17 8 0 1.237379 0.049378 -0.615169 18 8 0 -0.960229 -0.034919 -0.701855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521578 0.000000 3 C 2.406982 2.779764 0.000000 4 C 2.594415 1.552751 2.955253 0.000000 5 C 3.118424 3.185965 1.526330 2.570838 0.000000 6 C 2.854771 2.597703 2.547062 1.531425 1.531514 7 H 2.095490 1.096036 3.847793 2.196084 4.216720 8 H 3.408065 2.183614 3.211211 1.102492 2.812246 9 H 2.646776 2.526061 1.102301 2.845332 2.178784 10 H 4.002313 3.763001 2.136819 2.955595 1.103280 11 H 2.135004 1.101611 2.753687 2.198470 3.465195 12 H 3.253853 3.820885 1.097638 4.040732 2.175868 13 H 3.224418 2.168052 4.006841 1.099876 3.492981 14 H 3.708685 4.087005 2.162738 3.496277 1.100935 15 H 3.931368 3.529066 3.477921 2.161538 2.159467 16 H 2.618907 2.817468 2.927725 2.157374 2.162412 17 O 1.356757 2.466562 1.425249 3.138451 2.450663 18 O 1.201568 2.404418 3.495050 3.516587 4.165906 6 7 8 9 10 6 C 0.000000 7 H 3.397451 0.000000 8 H 2.165532 2.831680 0.000000 9 H 2.963106 3.575943 2.803852 0.000000 10 H 2.177105 4.800830 2.774839 2.383829 0.000000 11 H 3.266978 1.762719 2.321666 2.093597 3.820160 12 H 3.481915 4.865599 4.218395 1.769464 2.584826 13 H 2.145338 2.297927 1.760857 3.934019 3.873933 14 H 2.160266 5.071655 3.846963 3.064244 1.770805 15 H 1.100908 4.213759 2.516100 3.850999 2.426057 16 H 1.103224 3.443066 3.070923 3.558609 3.067426 17 O 2.863675 3.323718 3.769025 2.082840 3.363479 18 O 3.754495 2.475732 4.433825 3.806324 5.124541 11 12 13 14 15 11 H 0.000000 12 H 3.674766 0.000000 13 H 2.955200 5.092911 0.000000 14 H 4.458658 2.401546 4.292097 0.000000 15 H 4.172603 4.311472 2.413740 2.548009 0.000000 16 H 3.699419 3.790769 2.487304 2.397264 1.758307 17 O 2.739885 2.011629 4.004435 2.847458 3.935756 18 O 3.078243 4.205228 3.877549 4.587084 4.765572 16 17 18 16 H 0.000000 17 O 2.737594 0.000000 18 O 3.222682 2.200932 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=0 Diff= 7.68D-03 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 1.287796 -0.137371 -0.042601 2 6 0 0.741220 1.046853 0.741022 3 6 0 -0.701796 -1.325323 0.608441 4 6 0 -0.615334 1.604488 0.231278 5 6 0 -1.784709 -0.639971 -0.220580 6 6 0 -1.335206 0.711558 -0.783475 7 1 0 1.522942 1.813147 0.686275 8 1 0 -1.279786 1.796546 1.089826 9 1 0 -0.636544 -0.881455 1.615312 10 1 0 -2.669287 -0.511835 0.426204 11 1 0 0.666199 0.747188 1.798435 12 1 0 -0.923712 -2.392212 0.740013 13 1 0 -0.434407 2.581396 -0.240573 14 1 0 -2.087879 -1.295531 -1.051475 15 1 0 -2.211327 1.246149 -1.181749 16 1 0 -0.668247 0.542470 -1.645843 17 8 0 0.570870 -1.289195 -0.032147 18 8 0 2.325408 -0.111713 -0.647969 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0271731 2.0172581 1.4962371 Leave Link 202 at Wed Oct 9 13:17:16 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 16 primitive shells out of 226 were deleted. There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 334 primitive gaussians, 170 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 400.1616130554 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 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. R6Disp: Grimme-D2 Dispersion energy= -0.0114076797 Hartrees. Nuclear repulsion after empirical dispersion term = 400.1502053758 Hartrees. Leave Link 301 at Wed Oct 9 13:17:16 2024, MaxMem= 104857600 cpu: 0.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 162 RedAO= T EigKep= 2.34D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 18 MxSgA2= 18. Leave Link 302 at Wed Oct 9 13:17:16 2024, MaxMem= 104857600 cpu: 2.8 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 9 13:17:16 2024, MaxMem= 104857600 cpu: 0.5 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) Initial guess from the checkpoint file: "caprolactona.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001390 -0.000007 -0.001693 Ang= 0.25 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -368.538751306163 Leave Link 401 at Wed Oct 9 13:17:17 2024, MaxMem= 104857600 cpu: 11.6 elap: 0.8 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104794682 LenY= 104765341 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -385.018843933133 DIIS: error= 6.66D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -385.018843933133 IErMin= 1 ErrMin= 6.66D-04 ErrMax= 6.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-04 BMatP= 2.38D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.66D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.809 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=3.52D-03 OVMax= 4.07D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.32D-04 CP: 1.00D+00 E= -385.019259772831 Delta-E= -0.000415839698 Rises=F Damp=F DIIS: error= 1.36D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -385.019259772831 IErMin= 2 ErrMin= 1.36D-04 ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-06 BMatP= 2.38D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: -0.210D+00 0.121D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.210D+00 0.121D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=3.92D-05 MaxDP=8.50D-04 DE=-4.16D-04 OVMax= 1.54D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.30D-05 CP: 1.00D+00 1.24D+00 E= -385.019285374237 Delta-E= -0.000025601406 Rises=F Damp=F DIIS: error= 2.77D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -385.019285374237 IErMin= 3 ErrMin= 2.77D-05 ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-07 BMatP= 9.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-01 0.332D-01 0.983D+00 Coeff: -0.160D-01 0.332D-01 0.983D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=8.41D-06 MaxDP=1.61D-04 DE=-2.56D-05 OVMax= 3.70D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -385.019290655183 Delta-E= -0.000005280946 Rises=F Damp=F DIIS: error= 2.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -385.019290655183 IErMin= 1 ErrMin= 2.45D-05 ErrMax= 2.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-07 BMatP= 3.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=8.41D-06 MaxDP=1.61D-04 DE=-5.28D-06 OVMax= 2.55D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.83D-06 CP: 1.00D+00 E= -385.019290708924 Delta-E= -0.000000053741 Rises=F Damp=F DIIS: error= 3.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -385.019290708924 IErMin= 1 ErrMin= 2.45D-05 ErrMax= 3.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-07 BMatP= 3.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D+00 0.481D+00 Coeff: 0.519D+00 0.481D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=2.95D-06 MaxDP=1.27D-04 DE=-5.37D-08 OVMax= 1.78D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.67D-06 CP: 1.00D+00 8.16D-01 E= -385.019290982465 Delta-E= -0.000000273541 Rises=F Damp=F DIIS: error= 7.33D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -385.019290982465 IErMin= 3 ErrMin= 7.33D-06 ErrMax= 7.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 3.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-01 0.165D+00 0.799D+00 Coeff: 0.353D-01 0.165D+00 0.799D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=8.79D-07 MaxDP=2.74D-05 DE=-2.74D-07 OVMax= 5.06D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.99D-07 CP: 1.00D+00 8.94D-01 9.96D-01 E= -385.019290996617 Delta-E= -0.000000014152 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -385.019290996617 IErMin= 4 ErrMin= 2.22D-06 ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-09 BMatP= 1.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-01 0.159D-01 0.359D+00 0.674D+00 Coeff: -0.489D-01 0.159D-01 0.359D+00 0.674D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=3.65D-07 MaxDP=7.43D-06 DE=-1.42D-08 OVMax= 2.40D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.64D-07 CP: 1.00D+00 9.20D-01 1.06D+00 9.68D-01 E= -385.019291000106 Delta-E= -0.000000003490 Rises=F Damp=F DIIS: error= 8.75D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -385.019291000106 IErMin= 5 ErrMin= 8.75D-07 ErrMax= 8.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-11 BMatP= 2.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.918D-02-0.146D-01-0.144D+00-0.170D+00 0.132D+01 Coeff: 0.918D-02-0.146D-01-0.144D+00-0.170D+00 0.132D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=6.38D-06 DE=-3.49D-09 OVMax= 2.27D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.04D-08 CP: 1.00D+00 9.29D-01 1.09D+00 1.15D+00 1.51D+00 E= -385.019291000579 Delta-E= -0.000000000473 Rises=F Damp=F DIIS: error= 2.60D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -385.019291000579 IErMin= 6 ErrMin= 2.60D-07 ErrMax= 2.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 7.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.653D-02-0.422D-02-0.630D-01-0.964D-01 0.253D+00 0.904D+00 Coeff: 0.653D-02-0.422D-02-0.630D-01-0.964D-01 0.253D+00 0.904D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=5.83D-08 MaxDP=1.76D-06 DE=-4.73D-10 OVMax= 6.45D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.62D-08 CP: 1.00D+00 9.31D-01 1.09D+00 1.19D+00 1.64D+00 CP: 1.29D+00 E= -385.019291000626 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 9.46D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -385.019291000626 IErMin= 7 ErrMin= 9.46D-08 ErrMax= 9.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-12 BMatP= 1.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.392D-03 0.102D-02 0.480D-02-0.488D-04-0.141D+00 0.270D+00 Coeff-Com: 0.865D+00 Coeff: 0.392D-03 0.102D-02 0.480D-02-0.488D-04-0.141D+00 0.270D+00 Coeff: 0.865D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=6.87D-07 DE=-4.72D-11 OVMax= 2.44D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.07D-09 CP: 1.00D+00 9.31D-01 1.09D+00 1.20D+00 1.69D+00 CP: 1.52D+00 1.12D+00 E= -385.019291000640 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 2.52D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -385.019291000640 IErMin= 8 ErrMin= 2.52D-08 ErrMax= 2.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-13 BMatP= 2.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.719D-03 0.936D-03 0.101D-01 0.128D-01-0.796D-01-0.304D-01 Coeff-Com: 0.268D+00 0.819D+00 Coeff: -0.719D-03 0.936D-03 0.101D-01 0.128D-01-0.796D-01-0.304D-01 Coeff: 0.268D+00 0.819D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=7.22D-09 MaxDP=1.68D-07 DE=-1.39D-11 OVMax= 6.52D-07 SCF Done: E(RwB97XD) = -385.019291001 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0067 KE= 3.824542083975D+02 PE=-1.698354061333D+03 EE= 5.307303565592D+02 Leave Link 502 at Wed Oct 9 13:17:31 2024, MaxMem= 104857600 cpu: 227.0 elap: 14.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed Oct 9 13:17:32 2024, MaxMem= 104857600 cpu: 1.9 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 9 13:17:32 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Oct 9 13:17:35 2024, MaxMem= 104857600 cpu: 51.4 elap: 3.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l716.exe) Dipole =-1.51798722D+00 4.08278808D-01 7.68402682D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000236852 0.000099546 -0.000049367 2 6 0.000029948 -0.000135576 -0.000090316 3 6 0.000280007 0.000019860 0.000073503 4 6 -0.000009570 0.000011113 -0.000023740 5 6 -0.000050308 0.000073599 -0.000044845 6 6 0.000028280 -0.000012266 0.000060883 7 1 -0.000012831 0.000032746 0.000030645 8 1 -0.000030716 0.000002692 -0.000022181 9 1 -0.000032363 -0.000044671 -0.000077057 10 1 -0.000020847 -0.000026825 0.000009614 11 1 -0.000030583 -0.000015428 0.000005719 12 1 -0.000005366 -0.000003112 0.000022023 13 1 -0.000009147 0.000031500 -0.000018596 14 1 0.000015672 0.000021763 0.000021174 15 1 0.000003268 0.000018770 -0.000023520 16 1 0.000013428 0.000009068 0.000024506 17 8 -0.000090275 -0.000107332 -0.000062959 18 8 0.000158254 0.000024553 0.000164515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280007 RMS 0.000073506 Leave Link 716 at Wed Oct 9 13:17:35 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224831 RMS 0.000039853 Search for a local minimum. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .39853D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -9.67D-07 DEPred=-3.32D-06 R= 2.91D-01 Trust test= 2.91D-01 RLast= 1.47D-01 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00048 0.00485 0.01200 0.01575 0.02619 Eigenvalues --- 0.02802 0.03624 0.03941 0.04273 0.04742 Eigenvalues --- 0.04781 0.05196 0.05424 0.05666 0.07317 Eigenvalues --- 0.08189 0.08377 0.08605 0.08699 0.09644 Eigenvalues --- 0.10454 0.11709 0.12100 0.12585 0.13424 Eigenvalues --- 0.17763 0.19344 0.21951 0.23652 0.25647 Eigenvalues --- 0.26562 0.27749 0.28365 0.29121 0.31404 Eigenvalues --- 0.33163 0.33277 0.33368 0.33404 0.33426 Eigenvalues --- 0.33472 0.33583 0.33705 0.34142 0.34909 Eigenvalues --- 0.37024 0.47684 1.07270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.46902155D-06. NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -9.67D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7197371577D-02 NUsed= 8 OKEnD=F EnDIS=F InvSVX: RCond= 1.75D-09 Info= 0 Equed=N FErr= 2.10D-09 BErr= 8.40D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 8.90D-09 Info= 0 Equed=N FErr= 6.77D-10 BErr= 1.05D-16 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.99D-08 Info= 0 Equed=N FErr= 1.75D-10 BErr= 1.48D-16 DIIS inversion failure, remove point 6. InvSVX: RCond= 2.48D-08 Info= 0 Equed=N FErr= 1.36D-10 BErr= 7.10D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 3.20D-08 Info= 0 Equed=N FErr= 1.09D-10 BErr= 1.10D-16 DIIS inversion failure, remove point 4. InvSVX: RCond= 1.47D-06 Info= 0 Equed=N FErr= 2.14D-12 BErr= 0.00D+00 RFO-DIIS uses 3 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.76871 -1.26863 1.49992 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01292527 RMS(Int)= 0.00008443 Iteration 2 RMS(Cart)= 0.00010436 RMS(Int)= 0.00003126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003126 ITry= 1 IFail=0 DXMaxC= 4.40D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87536 -0.00007 -0.00030 -0.00057 -0.00086 2.87451 R2 2.56390 0.00010 0.00051 0.00015 0.00064 2.56454 R3 2.27064 -0.00022 0.00011 -0.00035 -0.00024 2.27040 R4 2.93427 -0.00007 -0.00057 -0.00021 -0.00077 2.93351 R5 2.07121 0.00002 0.00013 -0.00006 0.00008 2.07128 R6 2.08174 -0.00002 -0.00013 -0.00011 -0.00023 2.08151 R7 2.88435 -0.00006 0.00117 -0.00043 0.00073 2.88507 R8 2.08305 -0.00008 -0.00016 -0.00029 -0.00045 2.08260 R9 2.07424 -0.00002 0.00006 -0.00013 -0.00007 2.07416 R10 2.69333 0.00016 0.00040 0.00037 0.00075 2.69408 R11 2.89397 -0.00002 0.00017 -0.00020 -0.00002 2.89396 R12 2.08341 -0.00003 -0.00001 -0.00016 -0.00018 2.08323 R13 2.07846 -0.00002 0.00021 -0.00012 0.00009 2.07856 R14 2.89414 0.00001 -0.00013 -0.00023 -0.00036 2.89379 R15 2.08490 -0.00001 0.00006 -0.00010 -0.00004 2.08486 R16 2.08047 -0.00002 0.00012 -0.00012 -0.00001 2.08046 R17 2.08041 -0.00003 0.00014 -0.00014 0.00000 2.08042 R18 2.08479 -0.00003 0.00007 -0.00017 -0.00009 2.08470 A1 2.05663 0.00003 -0.00128 0.00018 -0.00103 2.05560 A2 2.15682 -0.00006 0.00111 -0.00014 0.00094 2.15775 A3 2.06954 0.00004 0.00021 -0.00004 0.00014 2.06968 A4 2.00894 0.00002 -0.00308 0.00034 -0.00262 2.00632 A5 1.83611 -0.00001 0.00237 -0.00013 0.00220 1.83831 A6 1.88293 0.00001 0.00129 -0.00027 0.00099 1.88393 A7 1.93438 0.00002 -0.00009 0.00007 -0.00007 1.93431 A8 1.93190 -0.00003 -0.00067 -0.00003 -0.00071 1.93119 A9 1.86158 -0.00002 0.00057 -0.00002 0.00057 1.86215 A10 1.93619 0.00002 -0.00000 0.00013 0.00014 1.93633 A11 1.93703 0.00001 -0.00027 0.00023 -0.00006 1.93697 A12 1.95846 -0.00003 0.00108 -0.00013 0.00096 1.95942 A13 1.86907 -0.00000 -0.00014 0.00029 0.00015 1.86922 A14 1.92568 -0.00004 -0.00044 -0.00059 -0.00104 1.92464 A15 1.83283 0.00004 -0.00029 0.00008 -0.00021 1.83262 A16 2.00292 0.00002 0.00040 0.00025 0.00078 2.00371 A17 1.91075 -0.00001 -0.00101 -0.00021 -0.00124 1.90951 A18 1.89241 -0.00002 0.00010 -0.00013 -0.00010 1.89232 A19 1.91163 -0.00001 0.00129 -0.00012 0.00111 1.91275 A20 1.88698 0.00002 -0.00108 0.00013 -0.00098 1.88600 A21 1.85302 0.00001 0.00028 0.00010 0.00040 1.85342 A22 1.96887 0.00003 0.00090 0.00022 0.00121 1.97008 A23 1.87820 0.00001 0.00049 0.00009 0.00056 1.87876 A24 1.91551 -0.00001 0.00004 -0.00014 -0.00014 1.91537 A25 1.92655 -0.00002 0.00037 -0.00025 0.00009 1.92664 A26 1.90595 -0.00000 -0.00138 0.00004 -0.00136 1.90459 A27 1.86587 -0.00000 -0.00047 0.00003 -0.00042 1.86545 A28 1.99213 0.00003 0.00268 -0.00005 0.00270 1.99483 A29 1.90781 0.00001 -0.00075 0.00015 -0.00063 1.90718 A30 1.89984 -0.00002 -0.00049 -0.00001 -0.00051 1.89933 A31 1.90489 -0.00002 -0.00031 -0.00010 -0.00045 1.90445 A32 1.90655 -0.00001 -0.00121 -0.00007 -0.00128 1.90527 A33 1.84705 0.00000 -0.00013 0.00007 -0.00004 1.84700 A34 2.09073 -0.00000 0.00038 -0.00027 0.00018 2.09091 D1 -1.11519 0.00005 -0.00975 0.00094 -0.00885 -1.12404 D2 3.03356 0.00002 -0.00944 0.00073 -0.00874 3.02482 D3 1.05140 0.00004 -0.01178 0.00093 -0.01086 1.04054 D4 2.04832 0.00002 -0.01265 0.00095 -0.01172 2.03660 D5 -0.08612 -0.00001 -0.01234 0.00074 -0.01161 -0.09772 D6 -2.06828 0.00001 -0.01469 0.00094 -0.01373 -2.08201 D7 0.08745 -0.00006 -0.00940 -0.00151 -0.01090 0.07656 D8 -3.07493 -0.00003 -0.00664 -0.00152 -0.00817 -3.08310 D9 0.21207 0.00002 0.02542 0.00024 0.02568 0.23775 D10 2.36952 0.00001 0.02662 0.00009 0.02674 2.39626 D11 -1.89925 -0.00000 0.02647 0.00001 0.02649 -1.87276 D12 2.29276 0.00004 0.02630 0.00037 0.02667 2.31943 D13 -1.83297 0.00003 0.02750 0.00021 0.02773 -1.80523 D14 0.18144 0.00002 0.02735 0.00014 0.02748 0.20893 D15 -1.92851 0.00001 0.02652 0.00037 0.02688 -1.90163 D16 0.22894 0.00000 0.02772 0.00022 0.02794 0.25688 D17 2.24335 -0.00001 0.02757 0.00014 0.02769 2.27104 D18 1.36550 -0.00001 0.01589 -0.00078 0.01512 1.38061 D19 -0.76381 -0.00001 0.01451 -0.00067 0.01384 -0.74998 D20 -2.78817 -0.00001 0.01476 -0.00067 0.01410 -2.77407 D21 -2.84199 0.00000 0.01554 -0.00018 0.01536 -2.82663 D22 1.31189 0.00001 0.01415 -0.00007 0.01408 1.32597 D23 -0.71247 0.00001 0.01441 -0.00007 0.01435 -0.69812 D24 -0.79736 0.00005 0.01568 -0.00000 0.01566 -0.78170 D25 -2.92667 0.00005 0.01430 0.00011 0.01438 -2.91229 D26 1.33215 0.00005 0.01456 0.00010 0.01465 1.34680 D27 1.32142 -0.00002 0.00086 0.00091 0.00181 1.32322 D28 -0.84729 0.00001 0.00041 0.00128 0.00170 -0.84559 D29 -2.85580 0.00001 0.00093 0.00117 0.00212 -2.85367 D30 1.13149 -0.00001 -0.01441 -0.00049 -0.01485 1.11663 D31 -3.01309 -0.00000 -0.01350 -0.00053 -0.01401 -3.02710 D32 -1.00330 -0.00000 -0.01433 -0.00037 -0.01468 -1.01798 D33 -1.02550 0.00000 -0.01439 -0.00029 -0.01466 -1.04016 D34 1.11311 0.00001 -0.01348 -0.00033 -0.01382 1.09929 D35 3.12290 0.00001 -0.01431 -0.00017 -0.01449 3.10842 D36 -3.03740 -0.00001 -0.01482 -0.00041 -0.01519 -3.05259 D37 -0.89879 -0.00001 -0.01391 -0.00045 -0.01434 -0.91313 D38 1.11100 -0.00001 -0.01473 -0.00029 -0.01501 1.09599 D39 -0.79324 0.00001 -0.01064 0.00021 -0.01045 -0.80369 D40 -2.93344 -0.00001 -0.01131 0.00012 -0.01119 -2.94463 D41 1.33787 -0.00000 -0.01032 0.00012 -0.01019 1.32767 D42 1.30859 0.00003 -0.00913 0.00030 -0.00884 1.29975 D43 -0.83161 0.00000 -0.00980 0.00020 -0.00959 -0.84119 D44 -2.84349 0.00001 -0.00881 0.00021 -0.00859 -2.85207 D45 -2.92813 0.00001 -0.01031 0.00022 -0.01012 -2.93825 D46 1.21485 -0.00001 -0.01097 0.00012 -0.01086 1.20400 D47 -0.79703 -0.00000 -0.00999 0.00013 -0.00986 -0.80689 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.043995 0.001800 NO RMS Displacement 0.012926 0.001200 NO Predicted change in Energy=-1.288191D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 9 13:17:35 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019885 -0.009661 -0.008426 2 6 0 -0.009104 -0.008504 1.512421 3 6 0 2.421279 -0.001577 0.166073 4 6 0 0.639958 -1.250199 2.180769 5 6 0 2.724713 -1.406438 0.681000 6 6 0 1.488742 -2.114158 1.243555 7 1 0 -1.068623 0.069958 1.781950 8 1 0 1.250672 -0.926625 3.039611 9 1 0 2.356053 0.717583 0.998600 10 1 0 3.503216 -1.317059 1.457613 11 1 0 0.475291 0.917569 1.860311 12 1 0 3.215744 0.351530 -0.503902 13 1 0 -0.160831 -1.880866 2.594083 14 1 0 3.151209 -2.015934 -0.130581 15 1 0 1.805451 -3.024392 1.775693 16 1 0 0.856926 -2.458891 0.407516 17 8 0 1.231338 0.041095 -0.617944 18 8 0 -0.967332 -0.033810 -0.692740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521123 0.000000 3 C 2.407739 2.778392 0.000000 4 C 2.591524 1.552346 2.964989 0.000000 5 C 3.121281 3.181075 1.526715 2.572921 0.000000 6 C 2.855505 2.598002 2.548253 1.531415 1.531326 7 H 2.096815 1.096076 3.846504 2.195705 4.216781 8 H 3.412651 2.182268 3.237786 1.102398 2.822422 9 H 2.645878 2.526892 1.102065 2.866125 2.179048 10 H 3.999019 3.748561 2.137558 2.953924 1.103260 11 H 2.135258 1.101489 2.739004 2.197504 3.442628 12 H 3.254147 3.820318 1.097600 4.050638 2.176134 13 H 3.210470 2.167661 4.011764 1.099924 3.494472 14 H 3.720920 4.088620 2.162970 3.497867 1.100931 15 H 3.931912 3.529519 3.479588 2.161070 2.158974 16 H 2.621521 2.824043 2.922993 2.156951 2.161268 17 O 1.357095 2.465687 1.425645 3.138465 2.452097 18 O 1.201444 2.404491 3.495895 3.509991 4.171627 6 7 8 9 10 6 C 0.000000 7 H 3.405929 0.000000 8 H 2.166272 2.820287 0.000000 9 H 2.971698 3.572319 2.844471 0.000000 10 H 2.176991 4.788603 2.780128 2.380429 0.000000 11 H 3.255587 1.763025 2.322287 2.078415 3.784714 12 H 3.480770 4.864176 4.248726 1.769344 2.591210 13 H 2.144632 2.299861 1.761083 3.953759 3.877458 14 H 2.159096 5.080916 3.853409 3.062588 1.770508 15 H 1.100909 4.223191 2.511154 3.861271 2.428696 16 H 1.103174 3.462930 3.070961 3.561846 3.067464 17 O 2.859467 3.324176 3.783460 2.082267 3.363621 18 O 3.756247 2.478935 4.432506 3.803960 5.124114 11 12 13 14 15 11 H 0.000000 12 H 3.663331 0.000000 13 H 2.962146 5.097290 0.000000 14 H 4.441806 2.397587 4.290880 0.000000 15 H 4.161195 4.310723 2.417370 2.542033 0.000000 16 H 3.695503 3.780631 2.480124 2.397810 1.758238 17 O 2.735245 2.011777 3.993643 2.855661 3.931452 18 O 3.082914 4.205030 3.855550 4.605130 4.767082 16 17 18 16 H 0.000000 17 O 2.727944 0.000000 18 O 3.227925 2.201217 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.77D-03 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 1.287839 -0.139354 -0.041774 2 6 0 0.740145 1.039904 0.747654 3 6 0 -0.703056 -1.329867 0.603377 4 6 0 -0.606122 1.609283 0.225017 5 6 0 -1.789414 -0.633154 -0.212267 6 6 0 -1.334946 0.713969 -0.781194 7 1 0 1.526230 1.802891 0.711546 8 1 0 -1.269951 1.822224 1.078989 9 1 0 -0.631233 -0.897388 1.614491 10 1 0 -2.665335 -0.497160 0.444581 11 1 0 0.648177 0.729962 1.800629 12 1 0 -0.926338 -2.397700 0.724235 13 1 0 -0.409555 2.577001 -0.259459 14 1 0 -2.108650 -1.285052 -1.040015 15 1 0 -2.209897 1.251185 -1.178512 16 1 0 -0.672511 0.537162 -1.645434 17 8 0 0.567172 -1.289286 -0.042638 18 8 0 2.326877 -0.111691 -0.644354 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0275584 2.0176242 1.4951767 Leave Link 202 at Wed Oct 9 13:17:35 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 16 primitive shells out of 226 were deleted. There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 334 primitive gaussians, 170 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 400.1403297376 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 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. R6Disp: Grimme-D2 Dispersion energy= -0.0113979579 Hartrees. Nuclear repulsion after empirical dispersion term = 400.1289317797 Hartrees. Leave Link 301 at Wed Oct 9 13:17:35 2024, MaxMem= 104857600 cpu: 0.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 162 RedAO= T EigKep= 2.35D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 18 MxSgA2= 18. Leave Link 302 at Wed Oct 9 13:17:35 2024, MaxMem= 104857600 cpu: 2.8 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 9 13:17:35 2024, MaxMem= 104857600 cpu: 0.4 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) Initial guess from the checkpoint file: "caprolactona.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000992 -0.000079 0.001291 Ang= -0.19 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -368.538769336273 Leave Link 401 at Wed Oct 9 13:17:36 2024, MaxMem= 104857600 cpu: 11.7 elap: 0.8 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104794682 LenY= 104765341 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -385.019023542732 DIIS: error= 4.95D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -385.019023542732 IErMin= 1 ErrMin= 4.95D-04 ErrMax= 4.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-04 BMatP= 1.46D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.95D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.809 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=2.71D-03 OVMax= 3.07D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.02D-04 CP: 1.00D+00 E= -385.019277569627 Delta-E= -0.000254026896 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -385.019277569627 IErMin= 2 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-06 BMatP= 1.46D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.209D+00 0.121D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.208D+00 0.121D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=3.04D-05 MaxDP=6.53D-04 DE=-2.54D-04 OVMax= 1.17D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.79D-05 CP: 1.00D+00 1.24D+00 E= -385.019293046991 Delta-E= -0.000015477364 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -385.019293046991 IErMin= 3 ErrMin= 2.52D-05 ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-07 BMatP= 5.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-01 0.188D+00 0.855D+00 Coeff: -0.423D-01 0.188D+00 0.855D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=6.49D-06 MaxDP=1.51D-04 DE=-1.55D-05 OVMax= 2.69D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -385.019292100265 Delta-E= 0.000000946726 Rises=F Damp=F DIIS: error= 3.06D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -385.019292100265 IErMin= 1 ErrMin= 3.06D-05 ErrMax= 3.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-07 BMatP= 3.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=6.49D-06 MaxDP=1.51D-04 DE= 9.47D-07 OVMax= 3.22D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.78D-06 CP: 1.00D+00 E= -385.019292096020 Delta-E= 0.000000004245 Rises=F Damp=F DIIS: error= 4.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -385.019292100265 IErMin= 1 ErrMin= 3.06D-05 ErrMax= 4.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-07 BMatP= 3.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.547D+00 0.453D+00 Coeff: 0.547D+00 0.453D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=3.20D-06 MaxDP=1.34D-04 DE= 4.25D-09 OVMax= 2.09D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.59D-06 CP: 1.00D+00 7.60D-01 E= -385.019292471378 Delta-E= -0.000000375358 Rises=F Damp=F DIIS: error= 6.64D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -385.019292471378 IErMin= 3 ErrMin= 6.64D-06 ErrMax= 6.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 3.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.105D+00 0.914D+00 Coeff: -0.188D-01 0.105D+00 0.914D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=9.85D-07 MaxDP=2.64D-05 DE=-3.75D-07 OVMax= 5.81D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.67D-07 CP: 1.00D+00 8.50D-01 1.06D+00 E= -385.019292484525 Delta-E= -0.000000013147 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -385.019292484525 IErMin= 4 ErrMin= 2.04D-06 ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-09 BMatP= 1.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-01 0.984D-02 0.397D+00 0.645D+00 Coeff: -0.524D-01 0.984D-02 0.397D+00 0.645D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=3.16D-07 MaxDP=7.20D-06 DE=-1.31D-08 OVMax= 2.13D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.67D-07 CP: 1.00D+00 8.66D-01 1.11D+00 1.03D+00 E= -385.019292487376 Delta-E= -0.000000002851 Rises=F Damp=F DIIS: error= 9.19D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -385.019292487376 IErMin= 5 ErrMin= 9.19D-07 ErrMax= 9.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 2.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-02-0.114D-01-0.108D+00-0.223D-01 0.114D+01 Coeff: 0.363D-02-0.114D-01-0.108D+00-0.223D-01 0.114D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=5.33D-06 DE=-2.85D-09 OVMax= 2.10D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.08D-08 CP: 1.00D+00 8.72D-01 1.13D+00 1.24D+00 1.39D+00 E= -385.019292487840 Delta-E= -0.000000000464 Rises=F Damp=F DIIS: error= 3.53D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -385.019292487840 IErMin= 6 ErrMin= 3.53D-07 ErrMax= 3.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-11 BMatP= 1.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.915D-02-0.685D-02-0.108D+00-0.106D+00 0.544D+00 0.667D+00 Coeff: 0.915D-02-0.685D-02-0.108D+00-0.106D+00 0.544D+00 0.667D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=6.82D-08 MaxDP=1.88D-06 DE=-4.64D-10 OVMax= 7.03D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.76D-08 CP: 1.00D+00 8.74D-01 1.14D+00 1.29D+00 1.52D+00 CP: 1.09D+00 E= -385.019292487927 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 1.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -385.019292487927 IErMin= 7 ErrMin= 1.36D-07 ErrMax= 1.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-12 BMatP= 4.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-02 0.614D-03-0.403D-02-0.217D-01-0.945D-01 0.141D+00 Coeff-Com: 0.977D+00 Coeff: 0.136D-02 0.614D-03-0.403D-02-0.217D-01-0.945D-01 0.141D+00 Coeff: 0.977D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=3.50D-08 MaxDP=1.05D-06 DE=-8.72D-11 OVMax= 3.89D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 1.00D+00 8.74D-01 1.14D+00 1.32D+00 1.59D+00 CP: 1.36D+00 1.28D+00 E= -385.019292487943 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 3.34D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -385.019292487943 IErMin= 8 ErrMin= 3.34D-08 ErrMax= 3.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-13 BMatP= 3.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.929D-03 0.107D-02 0.138D-01 0.102D-01-0.888D-01-0.623D-01 Coeff-Com: 0.165D+00 0.962D+00 Coeff: -0.929D-03 0.107D-02 0.138D-01 0.102D-01-0.888D-01-0.623D-01 Coeff: 0.165D+00 0.962D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=3.22D-07 DE=-1.57D-11 OVMax= 1.15D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 3.68D-09 CP: 1.00D+00 8.74D-01 1.14D+00 1.32D+00 1.60D+00 CP: 1.44D+00 1.46D+00 1.17D+00 E= -385.019292487943 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 8.28D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -385.019292487943 IErMin= 9 ErrMin= 8.28D-09 ErrMax= 8.28D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-14 BMatP= 3.31D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-03 0.248D-03 0.414D-02 0.467D-02-0.178D-01-0.280D-01 Coeff-Com: -0.328D-01 0.277D+00 0.793D+00 Coeff: -0.370D-03 0.248D-03 0.414D-02 0.467D-02-0.178D-01-0.280D-01 Coeff: -0.328D-01 0.277D+00 0.793D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=2.32D-09 MaxDP=4.99D-08 DE=-1.14D-13 OVMax= 1.74D-07 SCF Done: E(RwB97XD) = -385.019292488 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0067 KE= 3.824549285989D+02 PE=-1.698313153121D+03 EE= 5.307100002548D+02 Leave Link 502 at Wed Oct 9 13:17:52 2024, MaxMem= 104857600 cpu: 249.8 elap: 15.7 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed Oct 9 13:17:52 2024, MaxMem= 104857600 cpu: 1.9 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 9 13:17:52 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Oct 9 13:17:55 2024, MaxMem= 104857600 cpu: 51.4 elap: 3.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l716.exe) Dipole =-1.51775825D+00 4.05502908D-01 7.70648130D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039147 0.000018892 -0.000057132 2 6 0.000047808 -0.000027314 -0.000038705 3 6 0.000043700 0.000015326 0.000028224 4 6 0.000001589 -0.000000608 0.000002406 5 6 -0.000014298 0.000019238 -0.000019256 6 6 0.000001303 0.000008012 0.000017976 7 1 0.000015692 0.000024728 -0.000002931 8 1 -0.000004712 -0.000005196 0.000002879 9 1 0.000073071 -0.000008119 -0.000047851 10 1 -0.000001470 -0.000012276 -0.000002578 11 1 -0.000128109 0.000003956 0.000038850 12 1 -0.000004971 0.000000730 0.000009630 13 1 0.000010689 0.000002206 -0.000000668 14 1 0.000002125 -0.000005690 0.000010847 15 1 -0.000006496 0.000007713 -0.000005925 16 1 0.000000647 -0.000002223 0.000004605 17 8 -0.000040410 -0.000055745 0.000018315 18 8 0.000042990 0.000016369 0.000041314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128109 RMS 0.000030471 Leave Link 716 at Wed Oct 9 13:17:55 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105073 RMS 0.000027986 Search for a local minimum. Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27986D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.49D-06 DEPred=-1.29D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 5.0454D-01 3.3253D-01 Trust test= 1.15D+00 RLast= 1.11D-01 DXMaxT set to 3.33D-01 ITU= 1 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00054 0.00476 0.00767 0.01604 0.02603 Eigenvalues --- 0.02827 0.03651 0.03915 0.04343 0.04707 Eigenvalues --- 0.04823 0.05198 0.05515 0.05905 0.07319 Eigenvalues --- 0.08097 0.08380 0.08616 0.08761 0.09673 Eigenvalues --- 0.10383 0.11768 0.12060 0.12501 0.13561 Eigenvalues --- 0.18137 0.19518 0.21880 0.24637 0.26406 Eigenvalues --- 0.26949 0.28038 0.28483 0.30331 0.31590 Eigenvalues --- 0.33164 0.33276 0.33370 0.33400 0.33428 Eigenvalues --- 0.33483 0.33716 0.33829 0.34338 0.35104 Eigenvalues --- 0.35915 0.48519 1.05139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.01848642D-06. NNeg= 0 NGDIIS= 9 SimSw= 2.50D-01 Rises=F DC= -1.49D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4555179720D-02 NUsed= 9 OKEnD=F EnDIS=F InvSVX: RCond= 1.18D-09 Info= 0 Equed=N FErr= 2.46D-09 BErr= 1.19D-16 DIIS inversion failure, remove point 9. InvSVX: RCond= 4.88D-09 Info= 0 Equed=N FErr= 5.95D-10 BErr= 5.35D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.27D-08 Info= 0 Equed=N FErr= 1.66D-10 BErr= 5.76D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.54D-08 Info= 0 Equed=N FErr= 1.42D-10 BErr= 7.07D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.96D-08 Info= 0 Equed=N FErr= 1.15D-10 BErr= 6.42D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 5.45D-07 Info= 0 Equed=N FErr= 3.37D-12 BErr= 3.83D-17 RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.44828 0.41962 -1.56741 0.69951 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00467816 RMS(Int)= 0.00001607 Iteration 2 RMS(Cart)= 0.00001486 RMS(Int)= 0.00001135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001135 ITry= 1 IFail=0 DXMaxC= 1.92D-02 DCOld= 1.00D+10 DXMaxT= 3.33D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87451 0.00001 -0.00002 0.00016 0.00014 2.87465 R2 2.56454 0.00003 0.00031 -0.00042 -0.00011 2.56442 R3 2.27040 -0.00006 -0.00015 0.00006 -0.00009 2.27031 R4 2.93351 0.00002 0.00009 0.00012 0.00021 2.93372 R5 2.07128 -0.00001 0.00001 -0.00002 -0.00002 2.07127 R6 2.08151 -0.00004 -0.00001 0.00004 0.00004 2.08155 R7 2.88507 -0.00002 -0.00066 0.00015 -0.00051 2.88456 R8 2.08260 -0.00004 -0.00006 0.00006 -0.00001 2.08259 R9 2.07416 -0.00001 -0.00006 0.00002 -0.00004 2.07412 R10 2.69408 0.00005 0.00055 -0.00042 0.00012 2.69420 R11 2.89396 0.00001 -0.00015 0.00004 -0.00011 2.89385 R12 2.08323 -0.00000 -0.00003 0.00004 0.00001 2.08324 R13 2.07856 -0.00001 -0.00009 0.00000 -0.00009 2.07847 R14 2.89379 0.00002 0.00012 -0.00009 0.00003 2.89381 R15 2.08486 -0.00001 -0.00001 0.00000 -0.00001 2.08485 R16 2.08046 -0.00000 -0.00005 0.00002 -0.00003 2.08043 R17 2.08042 -0.00001 -0.00008 0.00001 -0.00007 2.08035 R18 2.08470 -0.00000 -0.00005 0.00003 -0.00001 2.08468 A1 2.05560 0.00005 0.00092 -0.00021 0.00074 2.05634 A2 2.15775 -0.00004 -0.00062 0.00001 -0.00063 2.15712 A3 2.06968 -0.00001 -0.00032 0.00020 -0.00013 2.06955 A4 2.00632 -0.00004 0.00162 -0.00003 0.00163 2.00795 A5 1.83831 0.00001 -0.00107 0.00001 -0.00107 1.83724 A6 1.88393 0.00003 -0.00010 -0.00013 -0.00024 1.88369 A7 1.93431 0.00003 -0.00025 0.00022 -0.00005 1.93426 A8 1.93119 0.00002 0.00038 0.00002 0.00040 1.93159 A9 1.86215 -0.00005 -0.00082 -0.00011 -0.00092 1.86122 A10 1.93633 0.00001 0.00034 -0.00010 0.00025 1.93658 A11 1.93697 0.00003 0.00016 -0.00007 0.00008 1.93705 A12 1.95942 -0.00007 -0.00047 -0.00000 -0.00046 1.95896 A13 1.86922 -0.00003 0.00017 -0.00027 -0.00010 1.86913 A14 1.92464 0.00004 -0.00011 0.00035 0.00024 1.92488 A15 1.83262 0.00003 -0.00010 0.00010 -0.00000 1.83261 A16 2.00371 -0.00002 -0.00009 0.00003 -0.00001 2.00369 A17 1.90951 0.00001 0.00028 0.00017 0.00044 1.90994 A18 1.89232 0.00001 -0.00024 0.00012 -0.00015 1.89217 A19 1.91275 0.00002 -0.00035 -0.00005 -0.00042 1.91233 A20 1.88600 -0.00001 0.00047 -0.00015 0.00031 1.88630 A21 1.85342 -0.00001 -0.00005 -0.00014 -0.00018 1.85323 A22 1.97008 0.00001 -0.00007 -0.00024 -0.00028 1.96980 A23 1.87876 -0.00001 -0.00008 0.00007 -0.00002 1.87874 A24 1.91537 0.00001 -0.00015 0.00020 0.00004 1.91540 A25 1.92664 0.00002 -0.00019 -0.00002 -0.00022 1.92643 A26 1.90459 -0.00003 0.00042 0.00004 0.00045 1.90504 A27 1.86545 -0.00000 0.00006 -0.00004 0.00003 1.86548 A28 1.99483 0.00011 -0.00079 -0.00012 -0.00088 1.99395 A29 1.90718 -0.00002 0.00023 0.00007 0.00029 1.90747 A30 1.89933 -0.00004 0.00008 0.00008 0.00016 1.89949 A31 1.90445 -0.00003 0.00003 0.00004 0.00006 1.90450 A32 1.90527 -0.00003 0.00039 0.00002 0.00041 1.90569 A33 1.84700 0.00001 0.00012 -0.00010 0.00003 1.84703 A34 2.09091 0.00008 0.00012 0.00012 0.00026 2.09117 D1 -1.12404 0.00004 0.00565 0.00021 0.00583 -1.11821 D2 3.02482 0.00002 0.00573 -0.00006 0.00566 3.03048 D3 1.04054 0.00007 0.00721 0.00012 0.00732 1.04786 D4 2.03660 0.00001 0.00657 0.00011 0.00667 2.04327 D5 -0.09772 -0.00000 0.00665 -0.00016 0.00649 -0.09123 D6 -2.08201 0.00004 0.00813 0.00002 0.00816 -2.07385 D7 0.07656 -0.00001 0.00131 -0.00029 0.00102 0.07758 D8 -3.08310 0.00001 0.00043 -0.00020 0.00022 -3.08288 D9 0.23775 -0.00001 -0.00979 -0.00013 -0.00991 0.22783 D10 2.39626 0.00000 -0.01010 -0.00003 -0.01013 2.38614 D11 -1.87276 0.00001 -0.01015 -0.00005 -0.01019 -1.88295 D12 2.31943 -0.00001 -0.01024 0.00004 -0.01021 2.30923 D13 -1.80523 0.00000 -0.01055 0.00013 -0.01042 -1.81565 D14 0.20893 0.00001 -0.01060 0.00012 -0.01049 0.19844 D15 -1.90163 -0.00005 -0.01118 0.00005 -0.01113 -1.91277 D16 0.25688 -0.00003 -0.01149 0.00014 -0.01135 0.24554 D17 2.27104 -0.00002 -0.01153 0.00013 -0.01141 2.25963 D18 1.38061 0.00004 -0.00491 0.00019 -0.00471 1.37590 D19 -0.74998 0.00002 -0.00457 0.00032 -0.00425 -0.75422 D20 -2.77407 0.00002 -0.00453 0.00023 -0.00430 -2.77836 D21 -2.82663 0.00002 -0.00436 -0.00026 -0.00462 -2.83125 D22 1.32597 0.00000 -0.00403 -0.00013 -0.00416 1.32181 D23 -0.69812 0.00000 -0.00398 -0.00022 -0.00420 -0.70233 D24 -0.78170 0.00003 -0.00467 -0.00019 -0.00487 -0.78657 D25 -2.91229 0.00001 -0.00434 -0.00006 -0.00440 -2.91669 D26 1.34680 0.00001 -0.00429 -0.00015 -0.00445 1.34235 D27 1.32322 -0.00003 0.00001 0.00052 0.00054 1.32376 D28 -0.84559 -0.00002 -0.00002 0.00039 0.00038 -0.84521 D29 -2.85367 -0.00002 -0.00012 0.00049 0.00038 -2.85329 D30 1.11663 -0.00000 0.00535 0.00016 0.00553 1.12216 D31 -3.02710 0.00002 0.00501 0.00019 0.00521 -3.02190 D32 -1.01798 0.00000 0.00532 0.00015 0.00548 -1.01250 D33 -1.04016 -0.00001 0.00533 -0.00004 0.00529 -1.03487 D34 1.09929 0.00001 0.00498 -0.00002 0.00497 1.10426 D35 3.10842 -0.00001 0.00530 -0.00005 0.00524 3.11366 D36 -3.05259 -0.00001 0.00532 0.00023 0.00556 -3.04703 D37 -0.91313 0.00001 0.00498 0.00025 0.00524 -0.90790 D38 1.09599 -0.00001 0.00529 0.00022 0.00551 1.10150 D39 -0.80369 0.00002 0.00340 -0.00000 0.00339 -0.80030 D40 -2.94463 -0.00001 0.00362 -0.00004 0.00358 -2.94105 D41 1.32767 0.00001 0.00325 0.00004 0.00329 1.33096 D42 1.29975 0.00003 0.00312 -0.00009 0.00302 1.30277 D43 -0.84119 0.00000 0.00334 -0.00013 0.00322 -0.83798 D44 -2.85207 0.00002 0.00297 -0.00005 0.00293 -2.84915 D45 -2.93825 0.00002 0.00334 -0.00012 0.00320 -2.93504 D46 1.20400 -0.00001 0.00356 -0.00016 0.00340 1.20739 D47 -0.80689 0.00001 0.00319 -0.00008 0.00311 -0.80378 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.019190 0.001800 NO RMS Displacement 0.004677 0.001200 NO Predicted change in Energy=-9.885691D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 9 13:17:55 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020937 -0.008608 -0.009691 2 6 0 -0.011661 -0.009892 1.511158 3 6 0 2.422260 -0.001961 0.168405 4 6 0 0.642581 -1.247905 2.181546 5 6 0 2.724214 -1.408353 0.679204 6 6 0 1.488206 -2.114357 1.243870 7 1 0 -1.072521 0.062160 1.777144 8 1 0 1.257174 -0.920284 3.036082 9 1 0 2.356293 0.714806 1.002931 10 1 0 3.504919 -1.322282 1.453972 11 1 0 0.465136 0.919294 1.861299 12 1 0 3.217677 0.352856 -0.499500 13 1 0 -0.155295 -1.877830 2.601452 14 1 0 3.147335 -2.016846 -0.134871 15 1 0 1.804562 -3.024521 1.776262 16 1 0 0.854506 -2.458934 0.409203 17 8 0 1.233328 0.043143 -0.617124 18 8 0 -0.965066 -0.030863 -0.695738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521199 0.000000 3 C 2.407927 2.779751 0.000000 4 C 2.593033 1.552459 2.961818 0.000000 5 C 3.121149 3.183214 1.526444 2.572153 0.000000 6 C 2.856304 2.598040 2.547802 1.531358 1.531341 7 H 2.096053 1.096068 3.847810 2.195766 4.216999 8 H 3.411183 2.182693 3.228670 1.102403 2.818740 9 H 2.646246 2.527981 1.102061 2.859751 2.178984 10 H 4.000772 3.753927 2.137307 2.954297 1.103256 11 H 2.135163 1.101508 2.746804 2.197908 3.452351 12 H 3.254184 3.821380 1.097580 4.047414 2.175938 13 H 3.216072 2.167617 4.010285 1.099879 3.493855 14 H 3.717937 4.088585 2.162746 3.497263 1.100914 15 H 3.932770 3.529438 3.478882 2.161208 2.159003 16 H 2.621909 2.821764 2.924475 2.157012 2.161581 17 O 1.357035 2.466251 1.425711 3.138207 2.451541 18 O 1.201398 2.404123 3.495934 3.513472 4.171179 6 7 8 9 10 6 C 0.000000 7 H 3.402783 0.000000 8 H 2.165920 2.824465 0.000000 9 H 2.969139 3.575209 2.831128 0.000000 10 H 2.176845 4.793127 2.777954 2.381702 0.000000 11 H 3.260510 1.762427 2.321958 2.086885 3.798797 12 H 3.481026 4.865532 4.238490 1.769261 2.589333 13 H 2.144778 2.298771 1.760928 3.947798 3.875888 14 H 2.159431 5.077918 3.850987 3.063048 1.770511 15 H 1.100874 4.219622 2.512885 3.858110 2.427489 16 H 1.103167 3.455519 3.070843 3.560970 3.067280 17 O 2.860606 3.324127 3.778184 2.082490 3.363622 18 O 3.757867 2.476963 4.433498 3.804330 5.125405 11 12 13 14 15 11 H 0.000000 12 H 3.670246 0.000000 13 H 2.959166 5.095959 0.000000 14 H 4.449697 2.398623 4.291171 0.000000 15 H 4.165930 4.310761 2.415964 2.543792 0.000000 16 H 3.697650 3.783713 2.482606 2.397608 1.758222 17 O 2.738675 2.011815 3.997204 2.852989 3.932578 18 O 3.080051 4.204888 3.865032 4.601145 4.769026 16 17 18 16 H 0.000000 17 O 2.730795 0.000000 18 O 3.229127 2.201043 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.43D-03 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 1.288253 -0.138524 -0.042163 2 6 0 0.740790 1.043122 0.743995 3 6 0 -0.702473 -1.328529 0.605147 4 6 0 -0.609801 1.607569 0.226855 5 6 0 -1.788218 -0.635815 -0.214203 6 6 0 -1.336068 0.712763 -0.781567 7 1 0 1.525105 1.807487 0.699716 8 1 0 -1.273236 1.813167 1.082936 9 1 0 -0.632188 -0.892634 1.614897 10 1 0 -2.666690 -0.502350 0.439744 11 1 0 0.656423 0.738504 1.799178 12 1 0 -0.924779 -2.396154 0.729400 13 1 0 -0.419427 2.578510 -0.253525 14 1 0 -2.102651 -1.289061 -1.042704 15 1 0 -2.211803 1.248745 -1.178726 16 1 0 -0.672638 0.538546 -1.645562 17 8 0 0.568316 -1.288841 -0.039967 18 8 0 2.327558 -0.112193 -0.644250 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0285093 2.0167107 1.4947026 Leave Link 202 at Wed Oct 9 13:17:55 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 16 primitive shells out of 226 were deleted. There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 334 primitive gaussians, 170 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 400.1253222213 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 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. R6Disp: Grimme-D2 Dispersion energy= -0.0114007433 Hartrees. Nuclear repulsion after empirical dispersion term = 400.1139214780 Hartrees. Leave Link 301 at Wed Oct 9 13:17:55 2024, MaxMem= 104857600 cpu: 0.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 162 RedAO= T EigKep= 2.35D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 18 MxSgA2= 18. Leave Link 302 at Wed Oct 9 13:17:56 2024, MaxMem= 104857600 cpu: 2.8 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 9 13:17:56 2024, MaxMem= 104857600 cpu: 0.5 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) Initial guess from the checkpoint file: "caprolactona.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000469 -0.000056 -0.000509 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Oct 9 13:17:56 2024, MaxMem= 104857600 cpu: 1.6 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104794682 LenY= 104765341 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -385.019259222813 DIIS: error= 1.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -385.019259222813 IErMin= 1 ErrMin= 1.97D-04 ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-05 BMatP= 1.83D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.809 Goal= None Shift= 0.000 RMSDP=3.68D-05 MaxDP=9.71D-04 OVMax= 1.15D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.68D-05 CP: 1.00D+00 E= -385.019291312488 Delta-E= -0.000032089676 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -385.019291312488 IErMin= 2 ErrMin= 3.93D-05 ErrMax= 3.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-07 BMatP= 1.83D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D+00 0.121D+01 Coeff: -0.209D+00 0.121D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=2.34D-04 DE=-3.21D-05 OVMax= 4.35D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.42D-06 CP: 1.00D+00 1.24D+00 E= -385.019293313389 Delta-E= -0.000002000901 Rises=F Damp=F DIIS: error= 7.68D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -385.019293313389 IErMin= 3 ErrMin= 7.68D-06 ErrMax= 7.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-08 BMatP= 7.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.491D-01 0.970D+00 Coeff: -0.188D-01 0.491D-01 0.970D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=5.46D-05 DE=-2.00D-06 OVMax= 1.07D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.61D-06 CP: 1.00D+00 1.27D+00 1.24D+00 E= -385.019293355089 Delta-E= -0.000000041700 Rises=F Damp=F DIIS: error= 9.53D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -385.019293355089 IErMin= 3 ErrMin= 7.68D-06 ErrMax= 9.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-08 BMatP= 2.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-01-0.142D+00 0.546D+00 0.577D+00 Coeff: 0.186D-01-0.142D+00 0.546D+00 0.577D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=9.94D-07 MaxDP=3.05D-05 DE=-4.17D-08 OVMax= 4.73D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 5.75D-07 CP: 1.00D+00 1.27D+00 1.35D+00 7.55D-01 E= -385.019293378134 Delta-E= -0.000000023045 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -385.019293378134 IErMin= 5 ErrMin= 1.99D-06 ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 2.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.981D-02-0.681D-01 0.170D+00 0.254D+00 0.635D+00 Coeff: 0.981D-02-0.681D-01 0.170D+00 0.254D+00 0.635D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=2.88D-07 MaxDP=9.59D-06 DE=-2.30D-08 OVMax= 1.91D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.02D-07 CP: 1.00D+00 1.27D+00 1.37D+00 8.25D-01 1.03D+00 E= -385.019293379904 Delta-E= -0.000000001770 Rises=F Damp=F DIIS: error= 8.05D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -385.019293379904 IErMin= 6 ErrMin= 8.05D-07 ErrMax= 8.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-02 0.177D-01-0.895D-01-0.809D-01 0.138D+00 0.102D+01 Coeff: -0.208D-02 0.177D-01-0.895D-01-0.809D-01 0.138D+00 0.102D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=2.12D-07 MaxDP=5.23D-06 DE=-1.77D-09 OVMax= 2.00D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.50D-08 CP: 1.00D+00 1.27D+00 1.39D+00 8.70D-01 1.26D+00 CP: 1.24D+00 E= -385.019293380395 Delta-E= -0.000000000491 Rises=F Damp=F DIIS: error= 3.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -385.019293380395 IErMin= 7 ErrMin= 3.13D-07 ErrMax= 3.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 1.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.879D-02-0.283D-01-0.342D-01-0.385D-01 0.146D+00 Coeff-Com: 0.947D+00 Coeff: -0.119D-02 0.879D-02-0.283D-01-0.342D-01-0.385D-01 0.146D+00 Coeff: 0.947D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=6.21D-08 MaxDP=1.82D-06 DE=-4.91D-10 OVMax= 6.84D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.52D-08 CP: 1.00D+00 1.27D+00 1.39D+00 8.78D-01 1.31D+00 CP: 1.39D+00 1.39D+00 E= -385.019293380446 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -385.019293380446 IErMin= 8 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-12 BMatP= 1.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.976D-04 0.336D-03 0.439D-02 0.801D-03-0.371D-01-0.112D+00 Coeff-Com: 0.341D+00 0.803D+00 Coeff: -0.976D-04 0.336D-03 0.439D-02 0.801D-03-0.371D-01-0.112D+00 Coeff: 0.341D+00 0.803D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=7.41D-07 DE=-5.15D-11 OVMax= 2.77D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.06D-08 CP: 1.00D+00 1.27D+00 1.39D+00 8.80D-01 1.33D+00 CP: 1.45D+00 1.62D+00 1.12D+00 E= -385.019293380454 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.76D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -385.019293380454 IErMin= 9 ErrMin= 3.76D-08 ErrMax= 3.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-13 BMatP= 3.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-03-0.166D-02 0.740D-02 0.721D-02-0.576D-02-0.713D-01 Coeff-Com: -0.789D-01 0.314D+00 0.829D+00 Coeff: 0.204D-03-0.166D-02 0.740D-02 0.721D-02-0.576D-02-0.713D-01 Coeff: -0.789D-01 0.314D+00 0.829D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=3.29D-07 DE=-7.62D-12 OVMax= 1.18D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.78D-09 CP: 1.00D+00 1.27D+00 1.39D+00 8.80D-01 1.33D+00 CP: 1.47D+00 1.72D+00 1.33D+00 1.03D+00 E= -385.019293380459 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 8.15D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -385.019293380459 IErMin=10 ErrMin= 8.15D-09 ErrMax= 8.15D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-14 BMatP= 6.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.579D-04-0.439D-03 0.152D-02 0.170D-02 0.152D-02-0.934D-02 Coeff-Com: -0.482D-01 0.195D-01 0.215D+00 0.819D+00 Coeff: 0.579D-04-0.439D-03 0.152D-02 0.170D-02 0.152D-02-0.934D-02 Coeff: -0.482D-01 0.195D-01 0.215D+00 0.819D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=2.40D-09 MaxDP=5.01D-08 DE=-5.46D-12 OVMax= 1.89D-07 SCF Done: E(RwB97XD) = -385.019293380 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0067 KE= 3.824552150587D+02 PE=-1.698283613029D+03 EE= 5.306951831123D+02 Leave Link 502 at Wed Oct 9 13:18:11 2024, MaxMem= 104857600 cpu: 239.8 elap: 15.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed Oct 9 13:18:11 2024, MaxMem= 104857600 cpu: 1.9 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 9 13:18:11 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Oct 9 13:18:14 2024, MaxMem= 104857600 cpu: 51.4 elap: 3.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l716.exe) Dipole =-1.51818786D+00 4.06757282D-01 7.69503345D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063731 0.000019103 -0.000025199 2 6 0.000019960 -0.000035979 0.000010057 3 6 -0.000034545 0.000019583 -0.000026511 4 6 -0.000005512 0.000015147 0.000001492 5 6 0.000011955 -0.000013811 0.000002791 6 6 -0.000006918 0.000012589 -0.000006068 7 1 -0.000002093 0.000007719 0.000002176 8 1 -0.000000064 0.000003021 0.000007320 9 1 0.000016259 0.000004224 0.000002252 10 1 0.000004455 -0.000000154 0.000002609 11 1 -0.000021715 0.000012436 0.000006238 12 1 0.000008017 0.000007048 -0.000000930 13 1 -0.000004484 -0.000003969 0.000005242 14 1 0.000006099 -0.000006192 0.000002744 15 1 -0.000004985 -0.000004861 0.000007185 16 1 -0.000004545 -0.000002924 -0.000003804 17 8 -0.000008338 -0.000038682 0.000038363 18 8 -0.000037275 0.000005703 -0.000025959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063731 RMS 0.000017549 Leave Link 716 at Wed Oct 9 13:18:14 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045051 RMS 0.000009137 Search for a local minimum. Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .91375D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -8.93D-07 DEPred=-9.89D-07 R= 9.03D-01 Trust test= 9.03D-01 RLast= 4.27D-02 DXMaxT set to 3.33D-01 ITU= 0 1 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00049 0.00452 0.00685 0.01593 0.02595 Eigenvalues --- 0.02848 0.03659 0.03927 0.04326 0.04719 Eigenvalues --- 0.04856 0.05205 0.05434 0.05768 0.07330 Eigenvalues --- 0.08313 0.08411 0.08654 0.08770 0.09642 Eigenvalues --- 0.10393 0.11792 0.12066 0.12540 0.13512 Eigenvalues --- 0.18065 0.19511 0.21782 0.24722 0.26216 Eigenvalues --- 0.26635 0.27843 0.28461 0.30342 0.31524 Eigenvalues --- 0.33164 0.33278 0.33373 0.33407 0.33430 Eigenvalues --- 0.33482 0.33694 0.33831 0.34217 0.35213 Eigenvalues --- 0.37560 0.48862 1.07833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.18117728D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -8.93D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8476706669D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 6.38D-10 Info= 0 Equed=N FErr= 4.36D-09 BErr= 8.70D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.92D-09 Info= 0 Equed=N FErr= 3.21D-10 BErr= 1.05D-16 DIIS inversion failure, remove point 9. InvSVX: RCond= 8.14D-09 Info= 0 Equed=N FErr= 1.24D-10 BErr= 6.34D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 9.31D-09 Info= 0 Equed=N FErr= 1.17D-10 BErr= 8.43D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.08D-08 Info= 0 Equed=N FErr= 1.05D-10 BErr= 8.40D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 3.77D-08 Info= 0 Equed=N FErr= 8.31D-12 BErr= 6.86D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.41D-07 Info= 0 Equed=N FErr= 1.53D-12 BErr= 6.11D-17 RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.44635 -0.38488 -0.08695 0.02548 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00089824 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000174 ITry= 1 IFail=0 DXMaxC= 4.00D-03 DCOld= 1.00D+10 DXMaxT= 3.33D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87465 0.00003 -0.00000 0.00011 0.00011 2.87475 R2 2.56442 -0.00003 -0.00001 -0.00009 -0.00010 2.56433 R3 2.27031 0.00005 -0.00005 0.00007 0.00002 2.27034 R4 2.93372 -0.00001 0.00003 -0.00004 -0.00001 2.93371 R5 2.07127 0.00000 -0.00000 0.00001 0.00001 2.07128 R6 2.08155 0.00000 -0.00000 0.00003 0.00003 2.08158 R7 2.88456 0.00002 -0.00014 0.00010 -0.00004 2.88452 R8 2.08259 0.00000 -0.00004 0.00005 0.00001 2.08261 R9 2.07412 0.00001 -0.00002 0.00004 0.00002 2.07414 R10 2.69420 -0.00002 0.00010 -0.00015 -0.00004 2.69416 R11 2.89385 0.00001 -0.00004 0.00004 -0.00001 2.89384 R12 2.08324 0.00001 -0.00001 0.00002 0.00001 2.08325 R13 2.07847 0.00001 -0.00003 0.00003 0.00001 2.07848 R14 2.89381 0.00002 -0.00002 0.00005 0.00003 2.89384 R15 2.08485 0.00000 -0.00001 0.00001 0.00001 2.08486 R16 2.08043 0.00000 -0.00001 0.00002 0.00000 2.08043 R17 2.08035 0.00001 -0.00003 0.00003 0.00000 2.08035 R18 2.08468 0.00001 -0.00001 0.00002 0.00001 2.08470 A1 2.05634 0.00000 0.00022 -0.00004 0.00017 2.05651 A2 2.15712 -0.00001 -0.00018 0.00002 -0.00016 2.15697 A3 2.06955 0.00000 -0.00004 0.00002 -0.00002 2.06953 A4 2.00795 -0.00000 0.00046 -0.00002 0.00043 2.00838 A5 1.83724 0.00000 -0.00026 0.00004 -0.00022 1.83702 A6 1.88369 0.00000 -0.00001 -0.00007 -0.00008 1.88361 A7 1.93426 0.00000 -0.00002 0.00000 -0.00002 1.93425 A8 1.93159 0.00001 0.00011 0.00001 0.00011 1.93170 A9 1.86122 -0.00001 -0.00034 0.00005 -0.00029 1.86093 A10 1.93658 0.00000 0.00011 -0.00008 0.00003 1.93661 A11 1.93705 0.00001 0.00002 0.00005 0.00007 1.93713 A12 1.95896 -0.00001 -0.00011 -0.00002 -0.00014 1.95882 A13 1.86913 -0.00001 -0.00004 -0.00003 -0.00007 1.86906 A14 1.92488 0.00001 0.00003 0.00003 0.00006 1.92493 A15 1.83261 0.00001 -0.00002 0.00007 0.00005 1.83266 A16 2.00369 -0.00001 0.00006 -0.00006 -0.00001 2.00368 A17 1.90994 0.00000 0.00008 0.00001 0.00009 1.91003 A18 1.89217 0.00001 -0.00006 0.00005 -0.00002 1.89215 A19 1.91233 0.00001 -0.00008 0.00001 -0.00007 1.91227 A20 1.88630 -0.00000 0.00004 0.00001 0.00006 1.88636 A21 1.85323 -0.00000 -0.00005 -0.00001 -0.00006 1.85318 A22 1.96980 -0.00001 -0.00002 -0.00013 -0.00016 1.96965 A23 1.87874 0.00000 0.00004 -0.00002 0.00003 1.87877 A24 1.91540 0.00001 0.00001 0.00003 0.00004 1.91545 A25 1.92643 0.00001 -0.00008 0.00007 -0.00001 1.92642 A26 1.90504 -0.00000 0.00008 0.00004 0.00012 1.90516 A27 1.86548 -0.00000 -0.00002 0.00001 -0.00001 1.86547 A28 1.99395 0.00002 -0.00014 -0.00002 -0.00016 1.99379 A29 1.90747 -0.00001 0.00007 -0.00006 0.00002 1.90749 A30 1.89949 -0.00001 0.00002 0.00001 0.00004 1.89953 A31 1.90450 -0.00000 -0.00001 0.00005 0.00004 1.90455 A32 1.90569 -0.00001 0.00007 0.00002 0.00008 1.90577 A33 1.84703 0.00000 0.00000 -0.00001 -0.00001 1.84702 A34 2.09117 0.00003 0.00013 0.00001 0.00014 2.09131 D1 -1.11821 0.00001 0.00169 -0.00000 0.00169 -1.11652 D2 3.03048 0.00000 0.00162 -0.00002 0.00160 3.03208 D3 1.04786 0.00001 0.00214 -0.00007 0.00208 1.04993 D4 2.04327 0.00000 0.00179 -0.00000 0.00179 2.04506 D5 -0.09123 -0.00000 0.00173 -0.00002 0.00171 -0.08952 D6 -2.07385 0.00001 0.00225 -0.00007 0.00218 -2.07167 D7 0.07758 -0.00001 -0.00049 -0.00011 -0.00060 0.07698 D8 -3.08288 -0.00001 -0.00059 -0.00011 -0.00070 -3.08358 D9 0.22783 -0.00000 -0.00198 -0.00000 -0.00198 0.22585 D10 2.38614 -0.00000 -0.00198 -0.00003 -0.00201 2.38413 D11 -1.88295 0.00000 -0.00202 -0.00001 -0.00204 -1.88499 D12 2.30923 -0.00000 -0.00202 0.00003 -0.00198 2.30724 D13 -1.81565 0.00000 -0.00201 0.00000 -0.00201 -1.81766 D14 0.19844 0.00000 -0.00206 0.00002 -0.00203 0.19641 D15 -1.91277 -0.00001 -0.00239 0.00010 -0.00229 -1.91505 D16 0.24554 -0.00001 -0.00238 0.00007 -0.00231 0.24322 D17 2.25963 -0.00000 -0.00243 0.00009 -0.00234 2.25729 D18 1.37590 0.00001 -0.00068 -0.00003 -0.00071 1.37519 D19 -0.75422 0.00000 -0.00059 -0.00003 -0.00062 -0.75484 D20 -2.77836 0.00000 -0.00059 -0.00005 -0.00064 -2.77900 D21 -2.83125 0.00000 -0.00063 -0.00009 -0.00073 -2.83197 D22 1.32181 -0.00000 -0.00055 -0.00009 -0.00064 1.32118 D23 -0.70233 -0.00000 -0.00055 -0.00011 -0.00066 -0.70298 D24 -0.78657 0.00000 -0.00071 0.00001 -0.00071 -0.78727 D25 -2.91669 0.00000 -0.00063 0.00001 -0.00061 -2.91731 D26 1.34235 0.00000 -0.00062 -0.00001 -0.00064 1.34172 D27 1.32376 0.00000 0.00038 0.00016 0.00054 1.32430 D28 -0.84521 0.00000 0.00030 0.00026 0.00056 -0.84466 D29 -2.85329 0.00000 0.00034 0.00024 0.00058 -2.85271 D30 1.12216 0.00000 0.00107 0.00012 0.00119 1.12334 D31 -3.02190 0.00001 0.00100 0.00014 0.00114 -3.02076 D32 -1.01250 -0.00000 0.00106 0.00010 0.00116 -1.01133 D33 -1.03487 -0.00000 0.00097 0.00016 0.00113 -1.03374 D34 1.10426 0.00000 0.00091 0.00017 0.00108 1.10534 D35 3.11366 -0.00000 0.00097 0.00014 0.00110 3.11476 D36 -3.04703 -0.00000 0.00105 0.00015 0.00120 -3.04583 D37 -0.90790 0.00000 0.00099 0.00017 0.00116 -0.90674 D38 1.10150 -0.00000 0.00104 0.00013 0.00118 1.10268 D39 -0.80030 -0.00000 0.00053 -0.00015 0.00038 -0.79992 D40 -2.94105 -0.00000 0.00055 -0.00011 0.00044 -2.94061 D41 1.33096 0.00000 0.00051 -0.00013 0.00038 1.33135 D42 1.30277 0.00000 0.00051 -0.00021 0.00030 1.30308 D43 -0.83798 -0.00000 0.00053 -0.00016 0.00036 -0.83761 D44 -2.84915 0.00000 0.00049 -0.00019 0.00030 -2.84884 D45 -2.93504 -0.00000 0.00048 -0.00013 0.00035 -2.93469 D46 1.20739 -0.00000 0.00050 -0.00009 0.00041 1.20781 D47 -0.80378 0.00000 0.00046 -0.00011 0.00035 -0.80343 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004004 0.001800 NO RMS Displacement 0.000898 0.001200 YES Predicted change in Energy=-5.881837D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 9 13:18:14 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021109 -0.008271 -0.009945 2 6 0 -0.012170 -0.010236 1.510944 3 6 0 2.422422 -0.002131 0.168715 4 6 0 0.643107 -1.247497 2.181700 5 6 0 2.724230 -1.408734 0.678949 6 6 0 1.488143 -2.114396 1.243912 7 1 0 -1.073291 0.060528 1.776256 8 1 0 1.258436 -0.919086 3.035412 9 1 0 2.356296 0.714301 1.003526 10 1 0 3.505236 -1.323120 1.453468 11 1 0 0.463017 0.919599 1.861605 12 1 0 3.217964 0.353038 -0.498870 13 1 0 -0.154180 -1.877319 2.602888 14 1 0 3.146898 -2.017110 -0.135450 15 1 0 1.804331 -3.024601 1.776338 16 1 0 0.854110 -2.458876 0.409449 17 8 0 1.233646 0.043159 -0.616998 18 8 0 -0.964717 -0.029628 -0.696295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521255 0.000000 3 C 2.407958 2.780087 0.000000 4 C 2.593428 1.552455 2.961251 0.000000 5 C 3.121335 3.183692 1.526420 2.572028 0.000000 6 C 2.856590 2.598025 2.547664 1.531354 1.531357 7 H 2.095939 1.096073 3.848132 2.195754 4.217105 8 H 3.410977 2.182762 3.227014 1.102410 2.818017 9 H 2.646192 2.528252 1.102069 2.858630 2.178991 10 H 4.001193 3.754878 2.137309 2.954289 1.103259 11 H 2.135164 1.101525 2.748587 2.197999 3.454402 12 H 3.254148 3.821660 1.097590 4.046858 2.175976 13 H 3.217292 2.167604 4.010038 1.099882 3.493759 14 H 3.717760 4.088749 2.162758 3.497207 1.100916 15 H 3.933057 3.529377 3.478766 2.161217 2.159051 16 H 2.622070 2.821271 2.924577 2.157043 2.161660 17 O 1.356983 2.466383 1.425687 3.138031 2.451390 18 O 1.201410 2.404085 3.495956 3.514421 4.171517 6 7 8 9 10 6 C 0.000000 7 H 3.402150 0.000000 8 H 2.165872 2.825256 0.000000 9 H 2.968670 3.575835 2.828748 0.000000 10 H 2.176855 4.793911 2.777391 2.381931 0.000000 11 H 3.261526 1.762251 2.321912 2.088769 3.801507 12 H 3.481064 4.865864 4.236650 1.769230 2.589142 13 H 2.144818 2.298552 1.760900 3.946764 3.875516 14 H 2.159531 5.077518 3.850495 3.063155 1.770506 15 H 1.100875 4.218854 2.513257 3.857627 2.427418 16 H 1.103174 3.454046 3.070848 3.560694 3.067309 17 O 2.860559 3.324143 3.777119 2.082516 3.363580 18 O 3.758614 2.476574 4.433867 3.804202 5.125923 11 12 13 14 15 11 H 0.000000 12 H 3.671862 0.000000 13 H 2.958578 5.095759 0.000000 14 H 4.451483 2.398901 4.291288 0.000000 15 H 4.166906 4.310844 2.415617 2.544103 0.000000 16 H 3.698081 3.784140 2.483149 2.397697 1.758223 17 O 2.739615 2.011840 3.997745 2.852565 3.932542 18 O 3.079336 4.204787 3.867240 4.601088 4.769843 16 17 18 16 H 0.000000 17 O 2.730901 0.000000 18 O 3.229868 2.200997 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=0 Diff= 6.05D-04 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 1.288404 -0.138346 -0.042250 2 6 0 0.740879 1.043904 0.743064 3 6 0 -0.702250 -1.328297 0.605494 4 6 0 -0.610608 1.607246 0.227073 5 6 0 -1.788131 -0.636399 -0.214323 6 6 0 -1.336424 0.712377 -0.781612 7 1 0 1.524793 1.808584 0.697035 8 1 0 -1.273890 1.811490 1.083607 9 1 0 -0.632087 -0.891757 1.614983 10 1 0 -2.666903 -0.503307 0.439302 11 1 0 0.658181 0.740538 1.798758 12 1 0 -0.924230 -2.395913 0.730482 13 1 0 -0.421552 2.578776 -0.252642 14 1 0 -2.101935 -1.289956 -1.042819 15 1 0 -2.212302 1.248112 -1.178792 16 1 0 -0.672838 0.538520 -1.645568 17 8 0 0.568451 -1.288591 -0.039740 18 8 0 2.327992 -0.112409 -0.643889 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0289752 2.0163727 1.4944644 Leave Link 202 at Wed Oct 9 13:18:14 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 16 primitive shells out of 226 were deleted. There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 334 primitive gaussians, 170 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 400.1191827554 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 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. R6Disp: Grimme-D2 Dispersion energy= -0.0114010222 Hartrees. Nuclear repulsion after empirical dispersion term = 400.1077817333 Hartrees. Leave Link 301 at Wed Oct 9 13:18:15 2024, MaxMem= 104857600 cpu: 0.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 162 RedAO= T EigKep= 2.35D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 18 MxSgA2= 18. Leave Link 302 at Wed Oct 9 13:18:15 2024, MaxMem= 104857600 cpu: 2.9 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 9 13:18:15 2024, MaxMem= 104857600 cpu: 0.5 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) Initial guess from the checkpoint file: "caprolactona.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000126 -0.000019 -0.000112 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Oct 9 13:18:15 2024, MaxMem= 104857600 cpu: 1.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104794682 LenY= 104765341 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -385.019291928042 DIIS: error= 4.10D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -385.019291928042 IErMin= 1 ErrMin= 4.10D-05 ErrMax= 4.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-07 BMatP= 7.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.809 Goal= None Shift= 0.000 RMSDP=7.66D-06 MaxDP=1.99D-04 OVMax= 2.28D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 7.66D-06 CP: 1.00D+00 E= -385.019293305855 Delta-E= -0.000001377813 Rises=F Damp=F DIIS: error= 8.08D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -385.019293305855 IErMin= 2 ErrMin= 8.08D-06 ErrMax= 8.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-08 BMatP= 7.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D+00 0.120D+01 Coeff: -0.205D+00 0.120D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=2.30D-06 MaxDP=4.70D-05 DE=-1.38D-06 OVMax= 8.50D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.33D-06 CP: 1.00D+00 1.24D+00 E= -385.019293392345 Delta-E= -0.000000086490 Rises=F Damp=F DIIS: error= 4.66D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -385.019293392345 IErMin= 3 ErrMin= 4.66D-06 ErrMax= 4.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-09 BMatP= 3.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.829D-01 0.420D+00 0.663D+00 Coeff: -0.829D-01 0.420D+00 0.663D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=5.18D-07 MaxDP=1.71D-05 DE=-8.65D-08 OVMax= 2.59D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 4.87D-07 CP: 1.00D+00 1.26D+00 1.08D+00 E= -385.019293396441 Delta-E= -0.000000004096 Rises=F Damp=F DIIS: error= 2.89D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -385.019293396441 IErMin= 4 ErrMin= 2.89D-06 ErrMax= 2.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 5.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-01-0.144D+00 0.353D+00 0.773D+00 Coeff: 0.183D-01-0.144D+00 0.353D+00 0.773D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=3.13D-07 MaxDP=7.23D-06 DE=-4.10D-09 OVMax= 1.38D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 1.28D+00 1.27D+00 8.82D-01 E= -385.019293398147 Delta-E= -0.000000001706 Rises=F Damp=F DIIS: error= 4.66D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -385.019293398147 IErMin= 5 ErrMin= 4.66D-07 ErrMax= 4.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-11 BMatP= 1.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-01-0.849D-01 0.123D+00 0.340D+00 0.611D+00 Coeff: 0.121D-01-0.849D-01 0.123D+00 0.340D+00 0.611D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=6.59D-08 MaxDP=2.61D-06 DE=-1.71D-09 OVMax= 3.68D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.98D-08 CP: 1.00D+00 1.28D+00 1.29D+00 9.30D-01 9.85D-01 E= -385.019293398250 Delta-E= -0.000000000103 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -385.019293398250 IErMin= 6 ErrMin= 1.59D-07 ErrMax= 1.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-12 BMatP= 9.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-03 0.172D-02-0.331D-01-0.497D-01 0.174D+00 0.907D+00 Coeff: 0.227D-03 0.172D-02-0.331D-01-0.497D-01 0.174D+00 0.907D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=4.05D-08 MaxDP=9.65D-07 DE=-1.03D-10 OVMax= 3.37D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 1.00D+00 1.28D+00 1.31D+00 9.53D-01 1.17D+00 CP: 1.16D+00 E= -385.019293398278 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 7.65D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -385.019293398278 IErMin= 7 ErrMin= 7.65D-08 ErrMax= 7.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 9.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-02 0.119D-01-0.292D-01-0.642D-01-0.125D-01 0.368D+00 Coeff-Com: 0.727D+00 Coeff: -0.150D-02 0.119D-01-0.292D-01-0.642D-01-0.125D-01 0.368D+00 Coeff: 0.727D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=4.31D-07 DE=-2.76D-11 OVMax= 1.38D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.54D-09 CP: 1.00D+00 1.28D+00 1.31D+00 9.59D-01 1.23D+00 CP: 1.30D+00 1.13D+00 E= -385.019293398278 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.37D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -385.019293398278 IErMin= 8 ErrMin= 3.37D-08 ErrMax= 3.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-13 BMatP= 1.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-03 0.197D-02-0.719D-05-0.380D-02-0.299D-01-0.751D-01 Coeff-Com: 0.144D+00 0.963D+00 Coeff: -0.311D-03 0.197D-02-0.719D-05-0.380D-02-0.299D-01-0.751D-01 Coeff: 0.144D+00 0.963D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=7.22D-09 MaxDP=2.04D-07 DE=-6.82D-13 OVMax= 7.77D-07 SCF Done: E(RwB97XD) = -385.019293398 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0067 KE= 3.824550709665D+02 PE=-1.698271206712D+03 EE= 5.306890606137D+02 Leave Link 502 at Wed Oct 9 13:18:27 2024, MaxMem= 104857600 cpu: 191.7 elap: 12.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed Oct 9 13:18:27 2024, MaxMem= 104857600 cpu: 1.9 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 9 13:18:27 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Oct 9 13:18:30 2024, MaxMem= 104857600 cpu: 51.4 elap: 3.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l716.exe) Dipole =-1.51838152D+00 4.06933084D-01 7.69230813D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040054 0.000010700 -0.000005740 2 6 0.000000973 -0.000016152 0.000010401 3 6 -0.000029275 0.000011912 -0.000015334 4 6 -0.000001975 0.000011419 0.000000364 5 6 0.000009554 -0.000012698 0.000007340 6 6 -0.000002090 0.000004042 -0.000004745 7 1 -0.000004022 0.000002112 -0.000002571 8 1 0.000000483 0.000002322 0.000003714 9 1 0.000000301 0.000002110 0.000009936 10 1 0.000001188 0.000001238 0.000003394 11 1 0.000007909 0.000007412 -0.000004944 12 1 0.000003187 0.000000411 -0.000001260 13 1 -0.000002897 -0.000000249 0.000001620 14 1 0.000001769 -0.000004093 0.000001656 15 1 -0.000001143 -0.000002952 0.000005845 16 1 -0.000001243 -0.000001279 -0.000001819 17 8 0.000001693 -0.000017239 0.000012527 18 8 -0.000024466 0.000000985 -0.000020384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040054 RMS 0.000010287 Leave Link 716 at Wed Oct 9 13:18:30 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031452 RMS 0.000005391 Search for a local minimum. Step number 12 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .53911D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.78D-08 DEPred=-5.88D-08 R= 3.03D-01 Trust test= 3.03D-01 RLast= 8.96D-03 DXMaxT set to 3.33D-01 ITU= 0 0 1 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00055 0.00398 0.00612 0.01615 0.02591 Eigenvalues --- 0.02872 0.03684 0.03937 0.04338 0.04731 Eigenvalues --- 0.04904 0.05213 0.05476 0.05748 0.07317 Eigenvalues --- 0.08364 0.08461 0.08660 0.08792 0.09603 Eigenvalues --- 0.10447 0.11831 0.12089 0.12564 0.13522 Eigenvalues --- 0.18039 0.19514 0.21728 0.24633 0.26266 Eigenvalues --- 0.26653 0.27779 0.28441 0.29603 0.31735 Eigenvalues --- 0.33164 0.33279 0.33376 0.33407 0.33439 Eigenvalues --- 0.33484 0.33700 0.33778 0.34180 0.35175 Eigenvalues --- 0.38239 0.48495 1.06596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.76687483D-09. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.78D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1748952131D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.54D-09 Info= 0 Equed=N FErr= 1.85D-10 BErr= 9.64D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.39D-09 Info= 0 Equed=N FErr= 5.57D-11 BErr= 7.79D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.88D-09 Info= 0 Equed=N FErr= 4.61D-11 BErr= 8.77D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 7.82D-09 Info= 0 Equed=N FErr= 2.89D-11 BErr= 7.53D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.19D-08 Info= 0 Equed=N FErr= 7.38D-12 BErr= 7.26D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.52D-08 Info= 0 Equed=N FErr= 1.82D-12 BErr= 9.44D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 2.64D-08 Info= 0 Equed=N FErr= 6.10D-13 BErr= 8.09D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 3.40D-07 Info= 0 Equed=N FErr= 5.59D-14 BErr= 8.85D-17 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.77772 -0.99681 0.21908 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038157 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000076 ITry= 1 IFail=0 DXMaxC= 1.20D-03 DCOld= 1.00D+10 DXMaxT= 3.33D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87475 0.00001 0.00005 -0.00002 0.00003 2.87479 R2 2.56433 -0.00002 -0.00005 0.00000 -0.00005 2.56428 R3 2.27034 0.00003 0.00004 -0.00000 0.00003 2.27037 R4 2.93371 -0.00001 -0.00005 0.00002 -0.00003 2.93368 R5 2.07128 0.00000 0.00001 0.00000 0.00001 2.07129 R6 2.08158 0.00001 0.00002 0.00000 0.00002 2.08160 R7 2.88452 0.00001 0.00008 -0.00001 0.00007 2.88459 R8 2.08261 0.00001 0.00001 0.00000 0.00001 2.08262 R9 2.07414 0.00000 0.00002 -0.00002 0.00001 2.07415 R10 2.69416 -0.00002 -0.00006 0.00001 -0.00005 2.69411 R11 2.89384 0.00000 0.00002 0.00001 0.00002 2.89386 R12 2.08325 0.00000 0.00001 -0.00000 0.00001 2.08326 R13 2.07848 0.00000 0.00002 -0.00001 0.00001 2.07849 R14 2.89384 -0.00000 0.00002 -0.00004 -0.00002 2.89383 R15 2.08486 0.00000 0.00001 -0.00000 0.00000 2.08486 R16 2.08043 0.00000 0.00001 -0.00000 0.00001 2.08044 R17 2.08035 0.00000 0.00002 -0.00000 0.00001 2.08037 R18 2.08470 0.00000 0.00001 -0.00000 0.00001 2.08470 A1 2.05651 -0.00001 -0.00003 -0.00001 -0.00004 2.05647 A2 2.15697 0.00000 0.00002 0.00001 0.00002 2.15699 A3 2.06953 0.00000 0.00001 0.00001 0.00002 2.06956 A4 2.00838 0.00001 -0.00003 0.00002 -0.00000 2.00838 A5 1.83702 -0.00000 0.00007 -0.00002 0.00005 1.83707 A6 1.88361 -0.00001 -0.00001 -0.00004 -0.00005 1.88356 A7 1.93425 -0.00000 -0.00000 0.00004 0.00003 1.93428 A8 1.93170 -0.00000 0.00000 -0.00003 -0.00002 1.93168 A9 1.86093 0.00000 -0.00003 0.00003 0.00001 1.86093 A10 1.93661 -0.00000 -0.00003 -0.00002 -0.00005 1.93656 A11 1.93713 -0.00000 0.00004 -0.00003 0.00001 1.93713 A12 1.95882 0.00001 -0.00000 0.00002 0.00001 1.95883 A13 1.86906 0.00000 -0.00003 0.00002 -0.00001 1.86904 A14 1.92493 0.00000 -0.00001 0.00005 0.00004 1.92498 A15 1.83266 -0.00000 0.00004 -0.00003 0.00001 1.83267 A16 2.00368 -0.00000 -0.00001 0.00004 0.00004 2.00373 A17 1.91003 0.00000 -0.00002 0.00001 -0.00001 1.91002 A18 1.89215 0.00000 0.00002 -0.00002 0.00000 1.89215 A19 1.91227 -0.00000 0.00004 -0.00002 0.00002 1.91228 A20 1.88636 0.00000 -0.00002 -0.00002 -0.00004 1.88632 A21 1.85318 -0.00000 -0.00000 -0.00000 -0.00000 1.85317 A22 1.96965 -0.00001 -0.00006 -0.00002 -0.00008 1.96957 A23 1.87877 0.00000 0.00002 0.00001 0.00003 1.87880 A24 1.91545 0.00000 0.00002 0.00000 0.00003 1.91548 A25 1.92642 0.00000 0.00004 -0.00001 0.00003 1.92645 A26 1.90516 0.00000 -0.00001 -0.00001 -0.00002 1.90514 A27 1.86547 -0.00000 -0.00002 0.00002 0.00001 1.86547 A28 1.99379 -0.00001 0.00007 -0.00003 0.00004 1.99383 A29 1.90749 -0.00000 -0.00005 0.00003 -0.00003 1.90746 A30 1.89953 0.00000 -0.00000 0.00001 0.00001 1.89954 A31 1.90455 0.00000 0.00002 -0.00001 0.00001 1.90455 A32 1.90577 0.00000 -0.00003 -0.00001 -0.00004 1.90573 A33 1.84702 -0.00000 -0.00001 0.00001 0.00000 1.84702 A34 2.09131 -0.00000 0.00005 -0.00005 0.00000 2.09131 D1 -1.11652 -0.00000 0.00004 0.00007 0.00011 -1.11641 D2 3.03208 -0.00000 0.00001 0.00003 0.00003 3.03212 D3 1.04993 -0.00000 0.00001 0.00002 0.00003 1.04996 D4 2.04506 0.00000 -0.00007 0.00007 0.00000 2.04507 D5 -0.08952 -0.00000 -0.00010 0.00003 -0.00007 -0.08959 D6 -2.07167 -0.00000 -0.00009 0.00002 -0.00008 -2.07175 D7 0.07698 -0.00000 -0.00069 -0.00009 -0.00078 0.07620 D8 -3.08358 -0.00001 -0.00059 -0.00009 -0.00068 -3.08426 D9 0.22585 -0.00000 0.00063 0.00000 0.00063 0.22648 D10 2.38413 -0.00000 0.00065 0.00002 0.00067 2.38480 D11 -1.88499 -0.00000 0.00065 0.00001 0.00066 -1.88433 D12 2.30724 0.00000 0.00069 0.00002 0.00071 2.30796 D13 -1.81766 0.00000 0.00072 0.00003 0.00076 -1.81691 D14 0.19641 0.00000 0.00071 0.00003 0.00074 0.19715 D15 -1.91505 0.00000 0.00066 0.00007 0.00073 -1.91433 D16 0.24322 0.00000 0.00069 0.00008 0.00077 0.24399 D17 2.25729 0.00000 0.00068 0.00007 0.00076 2.25805 D18 1.37519 0.00000 0.00048 -0.00002 0.00046 1.37565 D19 -0.75484 0.00000 0.00045 -0.00001 0.00044 -0.75440 D20 -2.77900 0.00000 0.00045 -0.00004 0.00040 -2.77860 D21 -2.83197 -0.00000 0.00045 -0.00003 0.00041 -2.83156 D22 1.32118 -0.00000 0.00042 -0.00002 0.00040 1.32157 D23 -0.70298 -0.00000 0.00041 -0.00005 0.00036 -0.70263 D24 -0.78727 -0.00000 0.00052 -0.00009 0.00043 -0.78684 D25 -2.91731 -0.00000 0.00049 -0.00007 0.00042 -2.91689 D26 1.34172 -0.00000 0.00048 -0.00010 0.00038 1.34210 D27 1.32430 0.00001 0.00030 0.00013 0.00043 1.32474 D28 -0.84466 0.00001 0.00035 0.00011 0.00046 -0.84420 D29 -2.85271 0.00001 0.00037 0.00008 0.00045 -2.85226 D30 1.12334 0.00000 -0.00029 -0.00003 -0.00032 1.12302 D31 -3.02076 -0.00000 -0.00025 -0.00005 -0.00030 -3.02106 D32 -1.01133 0.00000 -0.00030 -0.00001 -0.00031 -1.01164 D33 -1.03374 0.00000 -0.00028 -0.00006 -0.00034 -1.03409 D34 1.10534 -0.00000 -0.00025 -0.00008 -0.00033 1.10501 D35 3.11476 0.00000 -0.00029 -0.00004 -0.00033 3.11443 D36 -3.04583 0.00000 -0.00028 -0.00004 -0.00032 -3.04615 D37 -0.90674 -0.00000 -0.00025 -0.00006 -0.00030 -0.90705 D38 1.10268 0.00000 -0.00029 -0.00002 -0.00031 1.10237 D39 -0.79992 -0.00000 -0.00045 0.00007 -0.00038 -0.80030 D40 -2.94061 0.00000 -0.00044 0.00006 -0.00038 -2.94098 D41 1.33135 -0.00000 -0.00042 0.00006 -0.00036 1.33098 D42 1.30308 -0.00000 -0.00043 0.00006 -0.00037 1.30271 D43 -0.83761 -0.00000 -0.00042 0.00005 -0.00037 -0.83798 D44 -2.84884 -0.00000 -0.00040 0.00005 -0.00035 -2.84920 D45 -2.93469 -0.00000 -0.00043 0.00008 -0.00035 -2.93505 D46 1.20781 0.00000 -0.00043 0.00007 -0.00035 1.20745 D47 -0.80343 -0.00000 -0.00041 0.00007 -0.00034 -0.80376 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001203 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-4.986308D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5213 -DE/DX = 0.0 ! ! R2 R(1,17) 1.357 -DE/DX = 0.0 ! ! R3 R(1,18) 1.2014 -DE/DX = 0.0 ! ! R4 R(2,4) 1.5525 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0961 -DE/DX = 0.0 ! ! R6 R(2,11) 1.1015 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5264 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1021 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0976 -DE/DX = 0.0 ! ! R10 R(3,17) 1.4257 -DE/DX = 0.0 ! ! R11 R(4,6) 1.5314 -DE/DX = 0.0 ! ! R12 R(4,8) 1.1024 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0999 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5314 -DE/DX = 0.0 ! ! R15 R(5,10) 1.1033 -DE/DX = 0.0 ! ! R16 R(5,14) 1.1009 -DE/DX = 0.0 ! ! R17 R(6,15) 1.1009 -DE/DX = 0.0 ! ! R18 R(6,16) 1.1032 -DE/DX = 0.0 ! ! A1 A(2,1,17) 117.8296 -DE/DX = 0.0 ! ! A2 A(2,1,18) 123.5852 -DE/DX = 0.0 ! ! A3 A(17,1,18) 118.5756 -DE/DX = 0.0 ! ! A4 A(1,2,4) 115.0718 -DE/DX = 0.0 ! ! A5 A(1,2,7) 105.2537 -DE/DX = 0.0 ! ! A6 A(1,2,11) 107.9229 -DE/DX = 0.0 ! ! A7 A(4,2,7) 110.8242 -DE/DX = 0.0 ! ! A8 A(4,2,11) 110.6784 -DE/DX = 0.0 ! ! A9 A(7,2,11) 106.6233 -DE/DX = 0.0 ! ! A10 A(5,3,9) 110.9595 -DE/DX = 0.0 ! ! A11 A(5,3,12) 110.9891 -DE/DX = 0.0 ! ! A12 A(5,3,17) 112.2321 -DE/DX = 0.0 ! ! A13 A(9,3,12) 107.0891 -DE/DX = 0.0 ! ! A14 A(9,3,17) 110.2907 -DE/DX = 0.0 ! ! A15 A(12,3,17) 105.0039 -DE/DX = 0.0 ! ! A16 A(2,4,6) 114.8026 -DE/DX = 0.0 ! ! A17 A(2,4,8) 109.4369 -DE/DX = 0.0 ! ! A18 A(2,4,13) 108.4124 -DE/DX = 0.0 ! ! A19 A(6,4,8) 109.5647 -DE/DX = 0.0 ! ! A20 A(6,4,13) 108.0805 -DE/DX = 0.0 ! ! A21 A(8,4,13) 106.1792 -DE/DX = 0.0 ! ! A22 A(3,5,6) 112.8525 -DE/DX = 0.0 ! ! A23 A(3,5,10) 107.6454 -DE/DX = 0.0 ! ! A24 A(3,5,14) 109.747 -DE/DX = 0.0 ! ! A25 A(6,5,10) 110.3756 -DE/DX = 0.0 ! ! A26 A(6,5,14) 109.1575 -DE/DX = 0.0 ! ! A27 A(10,5,14) 106.8833 -DE/DX = 0.0 ! ! A28 A(4,6,5) 114.2355 -DE/DX = 0.0 ! ! A29 A(4,6,15) 109.2911 -DE/DX = 0.0 ! ! A30 A(4,6,16) 108.8351 -DE/DX = 0.0 ! ! A31 A(5,6,15) 109.1226 -DE/DX = 0.0 ! ! A32 A(5,6,16) 109.1926 -DE/DX = 0.0 ! ! A33 A(15,6,16) 105.8266 -DE/DX = 0.0 ! ! A34 A(1,17,3) 119.823 -DE/DX = 0.0 ! ! D1 D(17,1,2,4) -63.9717 -DE/DX = 0.0 ! ! D2 D(17,1,2,7) 173.7256 -DE/DX = 0.0 ! ! D3 D(17,1,2,11) 60.1568 -DE/DX = 0.0 ! ! D4 D(18,1,2,4) 117.1735 -DE/DX = 0.0 ! ! D5 D(18,1,2,7) -5.1292 -DE/DX = 0.0 ! ! D6 D(18,1,2,11) -118.6979 -DE/DX = 0.0 ! ! D7 D(2,1,17,3) 4.4105 -DE/DX = 0.0 ! ! D8 D(18,1,17,3) -176.6759 -DE/DX = 0.0 ! ! D9 D(1,2,4,6) 12.9402 -DE/DX = 0.0 ! ! D10 D(1,2,4,8) 136.6004 -DE/DX = 0.0 ! ! D11 D(1,2,4,13) -108.002 -DE/DX = 0.0 ! ! D12 D(7,2,4,6) 132.1954 -DE/DX = 0.0 ! ! D13 D(7,2,4,8) -104.1444 -DE/DX = 0.0 ! ! D14 D(7,2,4,13) 11.2532 -DE/DX = 0.0 ! ! D15 D(11,2,4,6) -109.7245 -DE/DX = 0.0 ! ! D16 D(11,2,4,8) 13.9357 -DE/DX = 0.0 ! ! D17 D(11,2,4,13) 129.3333 -DE/DX = 0.0 ! ! D18 D(9,3,5,6) 78.7928 -DE/DX = 0.0 ! ! D19 D(9,3,5,10) -43.2492 -DE/DX = 0.0 ! ! D20 D(9,3,5,14) -159.225 -DE/DX = 0.0 ! ! D21 D(12,3,5,6) -162.2602 -DE/DX = 0.0 ! ! D22 D(12,3,5,10) 75.6978 -DE/DX = 0.0 ! ! D23 D(12,3,5,14) -40.278 -DE/DX = 0.0 ! ! D24 D(17,3,5,6) -45.1075 -DE/DX = 0.0 ! ! D25 D(17,3,5,10) -167.1494 -DE/DX = 0.0 ! ! D26 D(17,3,5,14) 76.8748 -DE/DX = 0.0 ! ! D27 D(5,3,17,1) 75.877 -DE/DX = 0.0 ! ! D28 D(9,3,17,1) -48.3952 -DE/DX = 0.0 ! ! D29 D(12,3,17,1) -163.448 -DE/DX = 0.0 ! ! D30 D(2,4,6,5) 64.3629 -DE/DX = 0.0 ! ! D31 D(2,4,6,15) -173.0766 -DE/DX = 0.0 ! ! D32 D(2,4,6,16) -57.9452 -DE/DX = 0.0 ! ! D33 D(8,4,6,5) -59.2292 -DE/DX = 0.0 ! ! D34 D(8,4,6,15) 63.3313 -DE/DX = 0.0 ! ! D35 D(8,4,6,16) 178.4627 -DE/DX = 0.0 ! ! D36 D(13,4,6,5) -174.513 -DE/DX = 0.0 ! ! D37 D(13,4,6,15) -51.9525 -DE/DX = 0.0 ! ! D38 D(13,4,6,16) 63.1789 -DE/DX = 0.0 ! ! D39 D(3,5,6,4) -45.832 -DE/DX = 0.0 ! ! D40 D(3,5,6,15) -168.4843 -DE/DX = 0.0 ! ! D41 D(3,5,6,16) 76.2805 -DE/DX = 0.0 ! ! D42 D(10,5,6,4) 74.6607 -DE/DX = 0.0 ! ! D43 D(10,5,6,15) -47.9916 -DE/DX = 0.0 ! ! D44 D(10,5,6,16) -163.2268 -DE/DX = 0.0 ! ! D45 D(14,5,6,4) -168.1455 -DE/DX = 0.0 ! ! D46 D(14,5,6,15) 69.2021 -DE/DX = 0.0 ! ! D47 D(14,5,6,16) -46.033 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 8 0.025 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 9 13:18:31 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021109 -0.008271 -0.009945 2 6 0 -0.012170 -0.010236 1.510944 3 6 0 2.422422 -0.002131 0.168715 4 6 0 0.643107 -1.247497 2.181700 5 6 0 2.724230 -1.408734 0.678949 6 6 0 1.488143 -2.114396 1.243912 7 1 0 -1.073291 0.060528 1.776256 8 1 0 1.258436 -0.919086 3.035412 9 1 0 2.356296 0.714301 1.003526 10 1 0 3.505236 -1.323120 1.453468 11 1 0 0.463017 0.919599 1.861605 12 1 0 3.217964 0.353038 -0.498870 13 1 0 -0.154180 -1.877319 2.602888 14 1 0 3.146898 -2.017110 -0.135450 15 1 0 1.804331 -3.024601 1.776338 16 1 0 0.854110 -2.458876 0.409449 17 8 0 1.233646 0.043159 -0.616998 18 8 0 -0.964717 -0.029628 -0.696295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521255 0.000000 3 C 2.407958 2.780087 0.000000 4 C 2.593428 1.552455 2.961251 0.000000 5 C 3.121335 3.183692 1.526420 2.572028 0.000000 6 C 2.856590 2.598025 2.547664 1.531354 1.531357 7 H 2.095939 1.096073 3.848132 2.195754 4.217105 8 H 3.410977 2.182762 3.227014 1.102410 2.818017 9 H 2.646192 2.528252 1.102069 2.858630 2.178991 10 H 4.001193 3.754878 2.137309 2.954289 1.103259 11 H 2.135164 1.101525 2.748587 2.197999 3.454402 12 H 3.254148 3.821660 1.097590 4.046858 2.175976 13 H 3.217292 2.167604 4.010038 1.099882 3.493759 14 H 3.717760 4.088749 2.162758 3.497207 1.100916 15 H 3.933057 3.529377 3.478766 2.161217 2.159051 16 H 2.622070 2.821271 2.924577 2.157043 2.161660 17 O 1.356983 2.466383 1.425687 3.138031 2.451390 18 O 1.201410 2.404085 3.495956 3.514421 4.171517 6 7 8 9 10 6 C 0.000000 7 H 3.402150 0.000000 8 H 2.165872 2.825256 0.000000 9 H 2.968670 3.575835 2.828748 0.000000 10 H 2.176855 4.793911 2.777391 2.381931 0.000000 11 H 3.261526 1.762251 2.321912 2.088769 3.801507 12 H 3.481064 4.865864 4.236650 1.769230 2.589142 13 H 2.144818 2.298552 1.760900 3.946764 3.875516 14 H 2.159531 5.077518 3.850495 3.063155 1.770506 15 H 1.100875 4.218854 2.513257 3.857627 2.427418 16 H 1.103174 3.454046 3.070848 3.560694 3.067309 17 O 2.860559 3.324143 3.777119 2.082516 3.363580 18 O 3.758614 2.476574 4.433867 3.804202 5.125923 11 12 13 14 15 11 H 0.000000 12 H 3.671862 0.000000 13 H 2.958578 5.095759 0.000000 14 H 4.451483 2.398901 4.291288 0.000000 15 H 4.166906 4.310844 2.415617 2.544103 0.000000 16 H 3.698081 3.784140 2.483149 2.397697 1.758223 17 O 2.739615 2.011840 3.997745 2.852565 3.932542 18 O 3.079336 4.204787 3.867240 4.601088 4.769843 16 17 18 16 H 0.000000 17 O 2.730901 0.000000 18 O 3.229868 2.200997 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.89D-15 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 1.288404 -0.138346 -0.042250 2 6 0 0.740879 1.043904 0.743064 3 6 0 -0.702250 -1.328297 0.605494 4 6 0 -0.610608 1.607246 0.227073 5 6 0 -1.788131 -0.636399 -0.214323 6 6 0 -1.336424 0.712377 -0.781612 7 1 0 1.524793 1.808584 0.697035 8 1 0 -1.273890 1.811490 1.083607 9 1 0 -0.632087 -0.891757 1.614983 10 1 0 -2.666903 -0.503307 0.439302 11 1 0 0.658181 0.740538 1.798758 12 1 0 -0.924230 -2.395913 0.730482 13 1 0 -0.421552 2.578776 -0.252642 14 1 0 -2.101935 -1.289956 -1.042819 15 1 0 -2.212302 1.248112 -1.178792 16 1 0 -0.672838 0.538520 -1.645568 17 8 0 0.568451 -1.288591 -0.039740 18 8 0 2.327992 -0.112409 -0.643889 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0289752 2.0163727 1.4944644 Leave Link 202 at Wed Oct 9 13:18:31 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.29948 -19.23704 -10.41980 -10.36116 -10.31513 Alpha occ. eigenvalues -- -10.31479 -10.31012 -10.30847 -1.19998 -1.11540 Alpha occ. eigenvalues -- -0.92422 -0.87689 -0.80940 -0.76035 -0.68226 Alpha occ. eigenvalues -- -0.64865 -0.60006 -0.58759 -0.56316 -0.52834 Alpha occ. eigenvalues -- -0.52190 -0.50636 -0.49933 -0.49095 -0.46338 Alpha occ. eigenvalues -- -0.43436 -0.42120 -0.41207 -0.41014 -0.37016 Alpha occ. eigenvalues -- -0.34212 Alpha virt. eigenvalues -- 0.09018 0.12082 0.14176 0.16646 0.17605 Alpha virt. eigenvalues -- 0.18267 0.20204 0.20685 0.21354 0.22031 Alpha virt. eigenvalues -- 0.23720 0.25498 0.26994 0.30794 0.31504 Alpha virt. eigenvalues -- 0.31640 0.36272 0.40834 0.44661 0.47217 Alpha virt. eigenvalues -- 0.50452 0.51608 0.53052 0.54927 0.55320 Alpha virt. eigenvalues -- 0.58042 0.60070 0.62294 0.66038 0.66227 Alpha virt. eigenvalues -- 0.67814 0.68527 0.70104 0.70197 0.71815 Alpha virt. eigenvalues -- 0.72599 0.73275 0.74246 0.75325 0.75527 Alpha virt. eigenvalues -- 0.75996 0.77139 0.78513 0.80067 0.81526 Alpha virt. eigenvalues -- 0.85826 0.89583 0.92605 0.95336 0.99903 Alpha virt. eigenvalues -- 1.07666 1.09470 1.14209 1.16249 1.18719 Alpha virt. eigenvalues -- 1.21231 1.23161 1.24641 1.26617 1.29714 Alpha virt. eigenvalues -- 1.32500 1.33775 1.37431 1.40839 1.44114 Alpha virt. eigenvalues -- 1.44950 1.49073 1.53944 1.54578 1.58146 Alpha virt. eigenvalues -- 1.61706 1.63913 1.65344 1.67466 1.68555 Alpha virt. eigenvalues -- 1.70099 1.71128 1.72337 1.73416 1.74117 Alpha virt. eigenvalues -- 1.75334 1.76985 1.77565 1.80713 1.81966 Alpha virt. eigenvalues -- 1.82547 1.83958 1.86496 1.87953 1.91013 Alpha virt. eigenvalues -- 1.91739 1.94766 1.97918 2.01717 2.03108 Alpha virt. eigenvalues -- 2.05368 2.06829 2.10721 2.13501 2.16330 Alpha virt. eigenvalues -- 2.17158 2.21683 2.22082 2.25470 2.29465 Alpha virt. eigenvalues -- 2.31501 2.32190 2.36861 2.39023 2.42177 Alpha virt. eigenvalues -- 2.45927 2.50319 2.51594 2.54082 2.57923 Alpha virt. eigenvalues -- 2.60305 2.63588 2.66196 2.70833 2.74214 Alpha virt. eigenvalues -- 2.75890 2.80291 2.85124 2.94441 3.10381 Alpha virt. eigenvalues -- 3.14555 3.21152 3.23826 3.45922 3.57903 Alpha virt. eigenvalues -- 3.63541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.462985 0.334838 -0.065259 -0.036663 -0.004299 -0.003086 2 C 0.334838 4.892543 0.012070 0.386878 -0.007004 -0.060592 3 C -0.065259 0.012070 4.541340 -0.008268 0.417692 -0.053116 4 C -0.036663 0.386878 -0.008268 4.628059 -0.059146 0.437733 5 C -0.004299 -0.007004 0.417692 -0.059146 4.688998 0.417150 6 C -0.003086 -0.060592 -0.053116 0.437733 0.417150 4.662617 7 H -0.010545 0.368891 0.000129 -0.014251 -0.000151 0.003330 8 H 0.003058 -0.021791 -0.002556 0.382295 -0.002969 -0.032242 9 H -0.014318 0.011369 0.379114 0.000699 -0.035818 -0.007534 10 H 0.000784 -0.001774 -0.020705 -0.003220 0.368690 -0.023158 11 H -0.011026 0.356940 -0.000836 -0.017618 0.000259 0.001786 12 H 0.003655 -0.000606 0.396698 -0.000094 -0.021734 0.006101 13 H -0.000282 -0.022139 0.000087 0.381655 0.006216 -0.011833 14 H -0.001050 0.000585 -0.020668 0.005611 0.374718 -0.017941 15 H -0.000773 0.007702 0.006412 -0.014925 -0.018071 0.379674 16 H 0.013509 -0.014957 -0.009096 -0.022373 -0.019222 0.380834 17 O 0.366127 -0.081744 0.314174 -0.001650 -0.049842 0.007007 18 O 0.786661 -0.082318 0.001741 0.002294 0.000092 -0.001403 7 8 9 10 11 12 1 C -0.010545 0.003058 -0.014318 0.000784 -0.011026 0.003655 2 C 0.368891 -0.021791 0.011369 -0.001774 0.356940 -0.000606 3 C 0.000129 -0.002556 0.379114 -0.020705 -0.000836 0.396698 4 C -0.014251 0.382295 0.000699 -0.003220 -0.017618 -0.000094 5 C -0.000151 -0.002969 -0.035818 0.368690 0.000259 -0.021734 6 C 0.003330 -0.032242 -0.007534 -0.023158 0.001786 0.006101 7 H 0.622591 0.004045 0.000245 -0.000014 -0.025769 -0.000014 8 H 0.004045 0.681491 0.000498 0.004299 -0.017541 -0.000091 9 H 0.000245 0.000498 0.692585 -0.006348 -0.000632 -0.034305 10 H -0.000014 0.004299 -0.006348 0.675244 -0.000017 0.001911 11 H -0.025769 -0.017541 -0.000632 -0.000017 0.647734 0.000396 12 H -0.000014 -0.000091 -0.034305 0.001911 0.000396 0.622322 13 H -0.016880 -0.033776 -0.000002 -0.000044 0.006770 0.000012 14 H 0.000037 0.000087 0.008612 -0.031116 -0.000094 -0.012230 15 H -0.000126 -0.005645 -0.000034 -0.010678 -0.000321 -0.000191 16 H 0.000235 0.008209 -0.000216 0.007697 0.000007 -0.000050 17 O 0.004193 -0.000100 -0.029151 0.003241 -0.000166 -0.017728 18 O 0.006429 -0.000130 0.000045 -0.000004 0.001556 -0.000176 13 14 15 16 17 18 1 C -0.000282 -0.001050 -0.000773 0.013509 0.366127 0.786661 2 C -0.022139 0.000585 0.007702 -0.014957 -0.081744 -0.082318 3 C 0.000087 -0.020668 0.006412 -0.009096 0.314174 0.001741 4 C 0.381655 0.005611 -0.014925 -0.022373 -0.001650 0.002294 5 C 0.006216 0.374718 -0.018071 -0.019222 -0.049842 0.000092 6 C -0.011833 -0.017941 0.379674 0.380834 0.007007 -0.001403 7 H -0.016880 0.000037 -0.000126 0.000235 0.004193 0.006429 8 H -0.033776 0.000087 -0.005645 0.008209 -0.000100 -0.000130 9 H -0.000002 0.008612 -0.000034 -0.000216 -0.029151 0.000045 10 H -0.000044 -0.031116 -0.010678 0.007697 0.003241 -0.000004 11 H 0.006770 -0.000094 -0.000321 0.000007 -0.000166 0.001556 12 H 0.000012 -0.012230 -0.000191 -0.000050 -0.017728 -0.000176 13 H 0.651966 -0.000345 -0.006295 -0.004071 -0.000221 0.000159 14 H -0.000345 0.656127 -0.000535 -0.008652 0.001025 -0.000010 15 H -0.006295 -0.000535 0.658829 -0.030667 0.000285 -0.000015 16 H -0.004071 -0.008652 -0.030667 0.640505 -0.000526 0.000145 17 O -0.000221 0.001025 0.000285 -0.000526 7.805340 -0.063476 18 O 0.000159 -0.000010 -0.000015 0.000145 -0.063476 7.576061 Mulliken charges: 1 1 C 0.175684 2 C -0.078890 3 C 0.111047 4 C -0.047017 5 C -0.055558 6 C -0.085327 7 H 0.057623 8 H 0.032859 9 H 0.035191 10 H 0.035211 11 H 0.058572 12 H 0.056123 13 H 0.049022 14 H 0.045838 15 H 0.035372 16 H 0.058689 17 O -0.256788 18 O -0.227650 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.175684 2 C 0.037305 3 C 0.202360 4 C 0.034864 5 C 0.025491 6 C 0.008734 17 O -0.256788 18 O -0.227650 Electronic spatial extent (au): = 893.4129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8593 Y= 1.0343 Z= 1.9552 Tot= 4.4483 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.7412 YY= -46.8512 ZZ= -47.1493 XY= 2.8208 XZ= 3.2721 YZ= -1.1334 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1606 YY= 2.7294 ZZ= 2.4312 XY= 2.8208 XZ= 3.2721 YZ= -1.1334 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.8605 YYY= -4.6711 ZZZ= -0.4189 XYY= -0.0056 XXY= 0.0782 XXZ= 7.0302 XZZ= 0.9322 YZZ= -2.0426 YYZ= 0.4113 XYZ= 0.0702 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -622.9529 YYYY= -381.7516 ZZZZ= -164.3204 XXXY= -1.3060 XXXZ= 12.7920 YYYX= 8.7038 YYYZ= -5.5180 ZZZX= -4.2585 ZZZY= 0.6216 XXYY= -159.1700 XXZZ= -126.3223 YYZZ= -93.9511 XXYZ= -0.9098 YYXZ= -0.4545 ZZXY= -0.1906 N-N= 4.001077817333D+02 E-N=-1.698271206920D+03 KE= 3.824550709665D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Oct 9 13:18:31 2024, MaxMem= 104857600 cpu: 1.6 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) ******************************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 /E2PERT / : Analyze NBO Fock matrix /BOAO / : Print the AO bond-order matrix /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: E-COPROLACTONA Storage needed: 79884 in NPA, 105800 in NBO ( 104855800 available) Spinless AO bond-order matrix: AO 1 2 3 4 5 6 7 8 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 2.0584 -0.1027 -0.1199 -0.0053 -0.0123 -0.0018 0.0431 -0.0281 2. C 1 (S) -0.1027 0.3568 0.2193 0.0122 0.0250 0.0032 -0.0746 0.0400 3. C 1 (S) -0.1199 0.2193 0.1742 -0.0525 0.0440 0.0431 -0.0589 0.0295 4. C 1 (px) -0.0053 0.0122 -0.0525 0.4079 -0.0132 -0.0660 0.0477 -0.0138 5. C 1 (py) -0.0123 0.0250 0.0440 -0.0132 0.3778 0.0371 -0.0197 0.0690 6. C 1 (pz) -0.0018 0.0032 0.0431 -0.0660 0.0371 0.3548 0.0590 -0.0223 7. C 1 (px) 0.0431 -0.0746 -0.0589 0.0477 -0.0197 0.0590 0.0532 -0.0172 8. C 1 (py) -0.0281 0.0400 0.0295 -0.0138 0.0690 -0.0223 -0.0172 0.0604 9. C 1 (pz) -0.0314 0.0551 0.0355 0.0585 -0.0211 0.1166 0.0164 0.0020 10. C 1 (d5) 0.0019 -0.0063 -0.0019 -0.0026 0.0144 -0.0159 -0.0063 -0.0000 11. C 1 (d2) 0.0025 -0.0103 -0.0039 -0.0079 -0.0051 0.0133 0.0035 -0.0015 12. C 1 (d3) -0.0010 0.0033 0.0044 -0.0042 0.0035 0.0018 -0.0028 -0.0088 13. C 1 (d4) -0.0006 0.0035 -0.0039 0.0225 0.0031 -0.0031 0.0040 0.0039 14. C 1 (d1) -0.0010 0.0029 0.0002 -0.0137 -0.0147 -0.0087 -0.0002 0.0153 15. C 2 (S) 0.0132 -0.0249 -0.0057 0.0225 -0.0422 -0.0286 0.0047 0.0086 16. C 2 (S) -0.0269 0.0491 0.0508 -0.0450 0.0829 0.0572 -0.0146 0.0058 17. C 2 (S) 0.0156 -0.0117 -0.0016 -0.0733 0.1016 0.0700 0.0083 -0.0484 18. C 2 (px) -0.0233 0.0479 0.0687 -0.0191 0.0743 0.0648 -0.0130 0.0116 19. C 2 (py) 0.0590 -0.1356 -0.1224 0.0962 -0.1725 -0.1431 0.0377 -0.0101 20. C 2 (pz) 0.0394 -0.0941 -0.0638 0.0821 -0.1424 -0.0564 0.0097 -0.0030 21. C 2 (px) -0.0026 0.0138 0.0262 0.0169 0.0349 0.0166 -0.0095 -0.0080 22. C 2 (py) 0.0067 -0.0244 -0.0318 0.0664 -0.0862 -0.0807 0.0023 0.0094 23. C 2 (pz) 0.0061 -0.0242 -0.0136 0.0365 -0.0771 -0.0334 -0.0023 0.0116 24. C 2 (d5) 0.0010 -0.0011 -0.0011 -0.0004 0.0022 -0.0093 -0.0030 0.0009 25. C 2 (d2) 0.0027 -0.0046 -0.0042 -0.0030 -0.0069 0.0001 0.0010 -0.0026 26. C 2 (d3) -0.0061 0.0107 0.0087 -0.0084 0.0105 0.0022 -0.0028 0.0038 27. C 2 (d4) 0.0037 -0.0064 -0.0062 0.0096 -0.0018 -0.0078 0.0018 -0.0006 28. C 2 (d1) 0.0055 -0.0102 -0.0066 -0.0040 -0.0072 -0.0080 -0.0000 -0.0008 29. C 3 (S) -0.0033 0.0040 0.0180 -0.0074 -0.0063 0.0024 -0.0112 0.0010 30. C 3 (S) 0.0025 -0.0071 -0.0237 0.0254 0.0113 -0.0113 0.0101 -0.0025 31. C 3 (S) 0.0143 -0.0175 -0.0305 0.0149 0.0080 -0.0024 0.0118 -0.0014 32. C 3 (px) 0.0122 -0.0326 -0.0552 0.0385 0.0471 -0.0183 0.0019 0.0173 33. C 3 (py) 0.0077 -0.0255 -0.0626 0.0265 0.0181 -0.0027 0.0203 -0.0072 34. C 3 (pz) -0.0032 0.0037 -0.0001 -0.0211 -0.0165 -0.0165 -0.0101 -0.0184 35. C 3 (px) 0.0137 -0.0285 -0.0283 0.0175 0.0283 -0.0034 0.0049 0.0043 36. C 3 (py) 0.0186 -0.0297 -0.0370 0.0005 0.0051 0.0073 0.0124 -0.0037 37. C 3 (pz) -0.0005 0.0017 0.0048 -0.0154 -0.0154 -0.0129 -0.0080 -0.0040 38. C 3 (d5) 0.0005 -0.0013 -0.0025 0.0015 0.0033 -0.0046 0.0004 -0.0017 39. C 3 (d2) -0.0018 0.0044 0.0050 -0.0020 -0.0081 0.0036 -0.0005 -0.0018 40. C 3 (d3) 0.0008 -0.0024 -0.0017 0.0042 0.0054 0.0002 0.0006 -0.0019 41. C 3 (d4) 0.0020 -0.0053 -0.0067 0.0063 0.0044 0.0017 0.0026 0.0018 42. C 3 (d1) -0.0007 0.0038 0.0018 -0.0111 -0.0092 0.0003 -0.0015 0.0032 43. C 4 (S) -0.0024 0.0035 0.0132 -0.0047 0.0058 0.0039 -0.0063 0.0062 44. C 4 (S) 0.0051 -0.0094 -0.0289 0.0096 -0.0140 -0.0089 0.0159 -0.0085 45. C 4 (S) -0.0002 -0.0080 -0.0240 0.0508 -0.0277 -0.0126 0.0134 -0.0067 46. C 4 (px) 0.0087 -0.0222 -0.0393 0.0129 -0.0262 -0.0271 0.0051 -0.0172 47. C 4 (py) -0.0088 0.0252 0.0303 -0.0130 0.0200 0.0260 -0.0085 -0.0046 48. C 4 (pz) -0.0014 0.0054 0.0211 -0.0050 0.0042 -0.0025 0.0123 0.0160 49. C 4 (px) 0.0087 -0.0156 -0.0162 0.0117 -0.0211 -0.0098 0.0034 -0.0076 50. C 4 (py) -0.0003 0.0091 0.0146 -0.0319 0.0185 0.0246 -0.0016 -0.0021 51. C 4 (pz) 0.0003 0.0028 0.0077 0.0054 0.0069 -0.0002 0.0050 0.0054 52. C 4 (d5) 0.0010 -0.0025 0.0004 0.0027 -0.0028 -0.0016 -0.0002 0.0008 53. C 4 (d2) 0.0022 -0.0045 -0.0057 0.0029 -0.0065 -0.0049 0.0010 -0.0001 54. C 4 (d3) 0.0002 -0.0007 0.0013 -0.0003 0.0000 -0.0001 -0.0001 0.0005 55. C 4 (d4) 0.0008 -0.0017 -0.0019 -0.0004 -0.0005 -0.0024 0.0013 0.0007 56. C 4 (d1) 0.0013 -0.0035 -0.0038 0.0038 -0.0061 -0.0034 0.0011 -0.0002 57. C 5 (S) -0.0002 -0.0003 0.0030 -0.0035 0.0011 -0.0039 -0.0049 0.0001 58. C 5 (S) 0.0009 0.0016 -0.0050 0.0045 -0.0025 0.0105 0.0078 -0.0012 59. C 5 (S) -0.0113 0.0082 0.0043 0.0306 0.0027 0.0021 0.0033 -0.0052 60. C 5 (px) 0.0003 0.0014 -0.0102 0.0140 -0.0081 0.0183 0.0182 -0.0116 61. C 5 (py) -0.0007 0.0028 0.0062 -0.0044 0.0057 -0.0056 -0.0118 -0.0043 62. C 5 (pz) 0.0006 -0.0030 0.0195 0.0060 -0.0005 0.0081 -0.0053 -0.0037 63. C 5 (px) -0.0041 0.0019 0.0025 0.0150 0.0009 0.0069 0.0076 -0.0072 64. C 5 (py) -0.0090 0.0112 0.0037 0.0101 0.0101 -0.0056 -0.0057 -0.0055 65. C 5 (pz) -0.0005 -0.0028 0.0085 0.0039 0.0045 0.0074 0.0009 -0.0014 66. C 5 (d5) -0.0000 -0.0001 0.0005 -0.0013 0.0006 -0.0001 -0.0002 -0.0006 67. C 5 (d2) 0.0006 -0.0005 -0.0041 0.0005 -0.0001 0.0002 0.0023 -0.0007 68. C 5 (d3) 0.0001 -0.0008 -0.0032 0.0015 0.0005 -0.0010 0.0003 0.0003 69. C 5 (d4) 0.0000 -0.0011 -0.0007 0.0020 0.0016 -0.0004 -0.0003 0.0001 70. C 5 (d1) -0.0004 -0.0007 -0.0003 0.0015 -0.0009 -0.0008 -0.0006 -0.0003 71. C 6 (S) -0.0024 0.0030 0.0085 -0.0033 0.0066 0.0006 -0.0068 0.0008 72. C 6 (S) 0.0001 -0.0090 0.0055 0.0148 -0.0143 -0.0047 -0.0014 0.0000 73. C 6 (S) 0.0221 -0.0256 -0.0065 -0.0189 -0.0312 0.0171 0.0072 0.0025 74. C 6 (px) 0.0045 -0.0231 0.0174 0.0184 -0.0153 -0.0020 -0.0145 -0.0032 75. C 6 (py) 0.0043 -0.0090 -0.0245 0.0072 -0.0062 -0.0093 0.0082 0.0037 76. C 6 (pz) 0.0037 -0.0025 -0.0445 0.0044 -0.0155 -0.0129 0.0096 -0.0051 77. C 6 (px) 0.0091 -0.0149 0.0001 0.0043 -0.0089 0.0038 -0.0021 -0.0022 78. C 6 (py) -0.0029 -0.0009 -0.0090 0.0171 0.0015 -0.0091 0.0004 -0.0006 79. C 6 (pz) 0.0103 -0.0070 -0.0197 -0.0179 -0.0113 -0.0081 0.0029 -0.0003 80. C 6 (d5) 0.0003 -0.0007 0.0020 0.0007 -0.0001 0.0006 0.0001 0.0006 81. C 6 (d2) 0.0003 -0.0004 -0.0043 -0.0000 -0.0016 -0.0012 0.0016 -0.0006 82. C 6 (d3) -0.0000 0.0001 0.0004 0.0001 0.0013 0.0005 0.0001 0.0002 83. C 6 (d4) 0.0003 -0.0010 0.0003 -0.0005 -0.0004 -0.0017 -0.0006 0.0003 84. C 6 (d1) 0.0005 -0.0011 -0.0020 0.0016 0.0001 -0.0005 -0.0002 -0.0009 85. H 7 (S) 0.0083 -0.0312 -0.0098 0.0099 -0.0288 -0.0182 0.0094 0.0030 86. H 7 (S) 0.0116 -0.0324 -0.0190 -0.0145 -0.0314 -0.0040 0.0148 0.0107 87. H 7 (px) -0.0001 0.0013 0.0010 -0.0011 0.0017 0.0019 -0.0003 0.0006 88. H 7 (py) 0.0016 -0.0028 -0.0035 0.0011 -0.0057 -0.0038 0.0003 -0.0016 89. H 7 (pz) 0.0008 -0.0024 -0.0016 0.0022 -0.0042 -0.0014 0.0000 -0.0008 90. H 8 (S) -0.0068 0.0200 0.0370 -0.0155 0.0248 0.0182 0.0087 0.0154 91. H 8 (S) -0.0051 0.0130 0.0302 -0.0147 0.0222 0.0147 -0.0014 0.0069 92. H 8 (px) 0.0001 0.0000 -0.0005 0.0005 -0.0004 -0.0005 0.0009 0.0003 93. H 8 (py) -0.0007 0.0010 0.0008 0.0002 0.0002 0.0002 -0.0007 -0.0004 94. H 8 (pz) 0.0000 -0.0006 -0.0004 0.0003 -0.0002 -0.0004 -0.0005 -0.0003 95. H 9 (S) 0.0044 -0.0173 -0.0430 0.0125 0.0184 -0.0263 0.0062 -0.0212 96. H 9 (S) 0.0024 -0.0107 -0.0211 0.0146 0.0241 -0.0124 0.0054 -0.0115 97. H 9 (px) 0.0001 -0.0004 -0.0009 0.0017 0.0005 -0.0011 -0.0004 0.0004 98. H 9 (py) -0.0003 -0.0001 -0.0006 0.0021 0.0004 -0.0005 0.0001 0.0002 99. H 9 (pz) -0.0005 0.0012 0.0030 -0.0015 -0.0009 0.0015 -0.0008 0.0008 100. H10 (S) 0.0010 -0.0033 0.0194 -0.0029 0.0077 -0.0044 -0.0154 0.0065 101. H10 (S) 0.0009 -0.0043 0.0126 0.0010 0.0070 -0.0030 -0.0090 0.0041 102. H10 (px) 0.0006 -0.0006 0.0001 0.0002 0.0005 0.0007 0.0001 -0.0001 103. H10 (py) 0.0002 0.0000 0.0004 -0.0006 -0.0002 -0.0001 -0.0004 -0.0001 104. H10 (pz) 0.0000 -0.0001 0.0001 0.0006 -0.0000 0.0005 0.0002 -0.0003 105. H11 (S) 0.0085 -0.0308 -0.0116 0.0279 -0.0355 -0.0124 -0.0119 0.0034 106. H11 (S) 0.0096 -0.0204 -0.0151 0.0186 -0.0181 -0.0313 -0.0079 0.0048 107. H11 (px) -0.0005 0.0007 0.0019 -0.0022 0.0016 0.0026 -0.0003 0.0002 108. H11 (py) 0.0010 -0.0037 -0.0027 0.0028 -0.0051 -0.0026 0.0011 0.0003 109. H11 (pz) 0.0007 -0.0011 -0.0023 0.0016 -0.0020 -0.0038 0.0009 -0.0003 110. H12 (S) -0.0099 0.0318 0.0556 -0.0370 -0.0391 -0.0010 -0.0171 0.0048 111. H12 (S) -0.0005 0.0082 0.0211 -0.0290 -0.0222 0.0060 -0.0067 0.0037 112. H12 (px) -0.0004 0.0007 0.0001 -0.0001 0.0001 -0.0004 -0.0005 0.0001 113. H12 (py) -0.0004 0.0006 0.0012 0.0003 -0.0003 -0.0005 -0.0001 -0.0004 114. H12 (pz) 0.0001 -0.0005 -0.0010 0.0000 0.0004 -0.0002 0.0001 -0.0005 115. H13 (S) -0.0036 0.0126 -0.0032 -0.0031 0.0076 0.0159 -0.0046 -0.0171 116. H13 (S) -0.0051 0.0114 0.0044 0.0016 0.0081 0.0045 -0.0077 -0.0069 117. H13 (px) 0.0001 -0.0007 -0.0012 0.0005 -0.0012 -0.0008 0.0003 -0.0003 118. H13 (py) -0.0003 0.0005 0.0018 -0.0001 0.0004 0.0001 -0.0004 0.0011 119. H13 (pz) -0.0003 0.0006 0.0008 -0.0002 0.0001 0.0003 0.0003 -0.0001 120. H14 (S) 0.0016 -0.0027 -0.0242 0.0005 -0.0004 -0.0047 0.0113 0.0051 121. H14 (S) -0.0000 -0.0031 -0.0161 0.0043 0.0066 -0.0053 0.0064 -0.0013 122. H14 (px) 0.0002 0.0001 -0.0007 -0.0001 -0.0000 0.0006 0.0008 -0.0003 123. H14 (py) 0.0002 -0.0002 -0.0004 -0.0003 0.0004 0.0001 0.0002 0.0001 124. H14 (pz) -0.0000 0.0001 -0.0000 -0.0001 -0.0001 0.0002 0.0004 0.0003 125. H15 (S) -0.0010 0.0078 -0.0104 -0.0057 0.0057 -0.0020 0.0123 0.0045 126. H15 (S) 0.0034 0.0010 -0.0111 -0.0085 0.0012 0.0008 0.0092 0.0008 127. H15 (px) 0.0003 -0.0005 0.0004 0.0005 0.0001 0.0000 0.0002 0.0003 128. H15 (py) 0.0002 -0.0006 -0.0007 0.0002 -0.0006 -0.0003 -0.0001 -0.0000 129. H15 (pz) -0.0001 0.0002 -0.0017 0.0006 -0.0002 -0.0005 0.0007 -0.0000 130. H16 (S) -0.0018 -0.0111 0.0532 0.0078 0.0005 0.0053 -0.0190 0.0039 131. H16 (S) 0.0015 -0.0044 0.0254 -0.0049 0.0093 -0.0061 -0.0112 0.0037 132. H16 (px) -0.0002 0.0005 -0.0009 -0.0005 0.0004 -0.0006 -0.0001 0.0000 133. H16 (py) 0.0004 -0.0007 -0.0003 0.0004 -0.0003 0.0003 0.0003 0.0001 134. H16 (pz) 0.0001 -0.0010 0.0015 0.0010 -0.0008 -0.0010 -0.0010 -0.0000 135. O17 (S) 0.0081 -0.0097 0.0211 0.0193 0.0351 0.0014 -0.0172 0.0010 136. O17 (S) -0.0127 0.0151 -0.0234 -0.0387 -0.0751 -0.0038 0.0218 -0.0171 137. O17 (S) -0.0023 -0.0269 -0.0553 -0.0173 -0.0615 -0.0121 0.0435 -0.0028 138. O17 (px) -0.0338 0.0731 0.0773 -0.0429 -0.1588 0.0515 -0.0020 -0.0430 139. O17 (py) -0.0634 0.1418 0.0822 -0.1911 -0.2487 -0.0354 -0.0516 0.0587 140. O17 (pz) -0.0035 0.0052 -0.0048 0.0441 -0.0509 0.1065 0.0172 0.0250 141. O17 (px) -0.0171 0.0270 0.0292 -0.0007 -0.0639 0.0275 0.0052 -0.0155 142. O17 (py) -0.0326 0.0646 0.0299 -0.0968 -0.1486 -0.0283 -0.0235 0.0461 143. O17 (pz) -0.0019 0.0045 0.0011 0.0174 -0.0446 0.0587 0.0073 0.0151 144. O17 (d5) 0.0033 -0.0050 -0.0029 0.0040 0.0041 0.0017 0.0014 -0.0006 145. O17 (d2) -0.0003 0.0012 0.0025 -0.0011 -0.0011 0.0041 0.0004 -0.0007 146. O17 (d3) -0.0010 0.0016 0.0009 -0.0014 -0.0034 0.0082 0.0011 0.0004 147. O17 (d4) 0.0037 -0.0067 -0.0059 0.0119 0.0046 -0.0001 0.0032 -0.0018 148. O17 (d1) -0.0041 0.0060 0.0045 0.0014 -0.0066 0.0011 -0.0005 -0.0018 149. O18 (S) 0.0137 -0.0160 0.0122 -0.0436 0.0021 0.0264 -0.0135 0.0049 150. O18 (S) -0.0227 0.0268 -0.0089 0.0872 -0.0071 -0.0538 0.0579 -0.0090 151. O18 (S) -0.0152 -0.0226 -0.0311 0.0171 -0.0191 -0.0168 0.0683 -0.0134 152. O18 (px) 0.0874 -0.2021 -0.0803 -0.2128 -0.0272 0.3115 0.1098 -0.0393 153. O18 (py) 0.0080 -0.0288 -0.0170 -0.0235 0.1483 -0.0570 0.0102 0.1700 154. O18 (pz) -0.0477 0.1117 0.0235 0.3138 -0.0537 0.1328 0.0562 0.0159 155. O18 (px) 0.0459 -0.1000 -0.0389 -0.1013 -0.0149 0.1729 0.0683 -0.0228 156. O18 (py) 0.0128 -0.0304 -0.0205 -0.0105 0.0789 -0.0419 0.0115 0.1079 157. O18 (pz) -0.0236 0.0516 0.0055 0.1761 -0.0374 0.0873 0.0353 0.0100 158. O18 (d5) 0.0009 -0.0015 -0.0008 0.0047 -0.0015 0.0132 0.0044 -0.0011 159. O18 (d2) 0.0057 -0.0107 -0.0039 -0.0188 0.0008 0.0005 -0.0002 -0.0011 160. O18 (d3) 0.0003 -0.0008 0.0000 -0.0009 0.0068 -0.0007 -0.0002 0.0032 161. O18 (d4) -0.0051 0.0098 0.0040 0.0081 0.0007 -0.0142 -0.0043 0.0020 162. O18 (d1) -0.0003 0.0005 -0.0004 0.0014 -0.0112 0.0010 0.0002 -0.0055 AO 9 10 11 12 13 14 15 16 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0314 0.0019 0.0025 -0.0010 -0.0006 -0.0010 0.0132 -0.0269 2. C 1 (S) 0.0551 -0.0063 -0.0103 0.0033 0.0035 0.0029 -0.0249 0.0491 3. C 1 (S) 0.0355 -0.0019 -0.0039 0.0044 -0.0039 0.0002 -0.0057 0.0508 4. C 1 (px) 0.0585 -0.0026 -0.0079 -0.0042 0.0225 -0.0137 0.0225 -0.0450 5. C 1 (py) -0.0211 0.0144 -0.0051 0.0035 0.0031 -0.0147 -0.0422 0.0829 6. C 1 (pz) 0.1166 -0.0159 0.0133 0.0018 -0.0031 -0.0087 -0.0286 0.0572 7. C 1 (px) 0.0164 -0.0063 0.0035 -0.0028 0.0040 -0.0002 0.0047 -0.0146 8. C 1 (py) 0.0020 -0.0000 -0.0015 -0.0088 0.0039 0.0153 0.0086 0.0058 9. C 1 (pz) 0.0749 -0.0094 0.0031 -0.0032 0.0043 -0.0006 -0.0020 0.0132 10. C 1 (d5) -0.0094 0.0045 -0.0028 0.0004 -0.0009 -0.0026 -0.0009 0.0013 11. C 1 (d2) 0.0031 -0.0028 0.0045 0.0013 -0.0008 0.0017 0.0018 -0.0037 12. C 1 (d3) -0.0032 0.0004 0.0013 0.0049 -0.0000 -0.0041 -0.0080 0.0126 13. C 1 (d4) 0.0043 -0.0009 -0.0008 -0.0000 0.0068 -0.0006 0.0051 -0.0077 14. C 1 (d1) -0.0006 -0.0026 0.0017 -0.0041 -0.0006 0.0105 0.0075 -0.0125 15. C 2 (S) -0.0020 -0.0009 0.0018 -0.0080 0.0051 0.0075 2.0587 -0.0822 16. C 2 (S) 0.0132 0.0013 -0.0037 0.0126 -0.0077 -0.0125 -0.0822 0.2987 17. C 2 (S) -0.0185 0.0060 -0.0036 0.0205 -0.0085 -0.0323 -0.1598 0.2066 18. C 2 (px) 0.0055 0.0032 0.0061 0.0103 -0.0150 0.0039 0.0008 -0.0015 19. C 2 (py) -0.0300 -0.0129 0.0076 -0.0096 -0.0044 0.0172 -0.0020 0.0068 20. C 2 (pz) -0.0004 0.0120 -0.0051 -0.0014 0.0067 0.0160 0.0033 -0.0042 21. C 2 (px) -0.0011 0.0036 0.0030 0.0080 -0.0066 -0.0040 0.0101 -0.0093 22. C 2 (py) -0.0009 -0.0053 0.0018 -0.0068 -0.0009 0.0105 0.0109 -0.0006 23. C 2 (pz) 0.0049 0.0027 -0.0007 -0.0020 0.0047 0.0123 0.0129 -0.0062 24. C 2 (d5) -0.0039 0.0013 -0.0007 0.0002 0.0002 0.0002 0.0012 -0.0009 25. C 2 (d2) -0.0003 -0.0005 0.0004 0.0000 -0.0001 -0.0001 -0.0011 0.0016 26. C 2 (d3) -0.0004 -0.0002 -0.0001 0.0000 -0.0003 0.0002 -0.0018 0.0016 27. C 2 (d4) -0.0016 -0.0000 -0.0001 -0.0002 0.0005 -0.0007 -0.0003 0.0004 28. C 2 (d1) -0.0049 0.0002 0.0004 0.0002 -0.0008 0.0008 0.0029 -0.0021 29. C 3 (S) 0.0061 -0.0015 0.0008 0.0003 -0.0024 0.0022 -0.0017 0.0023 30. C 3 (S) -0.0060 0.0021 -0.0032 -0.0010 0.0058 -0.0038 0.0002 -0.0084 31. C 3 (S) 0.0003 0.0018 -0.0027 -0.0004 0.0078 -0.0049 0.0143 -0.0053 32. C 3 (px) -0.0071 0.0040 -0.0083 -0.0044 0.0183 -0.0032 0.0027 -0.0092 33. C 3 (py) -0.0027 -0.0008 -0.0027 -0.0024 0.0025 0.0017 0.0020 -0.0145 34. C 3 (pz) -0.0269 -0.0029 0.0053 0.0033 -0.0087 0.0044 0.0041 -0.0172 35. C 3 (px) -0.0057 0.0045 -0.0055 -0.0043 0.0022 -0.0022 0.0037 -0.0039 36. C 3 (py) -0.0014 0.0006 -0.0016 -0.0010 0.0037 -0.0004 0.0104 -0.0058 37. C 3 (pz) -0.0122 -0.0008 0.0010 -0.0010 -0.0048 0.0036 0.0005 -0.0080 38. C 3 (d5) -0.0034 -0.0003 0.0013 0.0018 0.0004 -0.0004 -0.0002 -0.0004 39. C 3 (d2) 0.0025 0.0002 -0.0005 -0.0008 -0.0022 -0.0000 -0.0004 -0.0002 40. C 3 (d3) -0.0013 0.0004 -0.0001 0.0004 -0.0006 -0.0010 -0.0007 0.0011 41. C 3 (d4) 0.0013 0.0006 -0.0014 -0.0016 0.0005 0.0001 0.0006 -0.0008 42. C 3 (d1) 0.0005 -0.0009 0.0004 -0.0004 0.0012 0.0020 0.0009 -0.0017 43. C 4 (S) -0.0015 0.0015 0.0003 0.0011 -0.0006 0.0010 0.0105 -0.0176 44. C 4 (S) 0.0034 -0.0032 0.0001 -0.0025 0.0026 -0.0021 -0.0186 0.0240 45. C 4 (S) 0.0117 -0.0048 0.0014 -0.0026 0.0017 -0.0009 0.0024 0.0242 46. C 4 (px) 0.0039 -0.0085 -0.0013 -0.0041 0.0045 -0.0070 -0.0526 0.1121 47. C 4 (py) 0.0060 0.0062 0.0001 0.0008 -0.0020 0.0041 0.0253 -0.0584 48. C 4 (pz) -0.0018 -0.0033 -0.0009 -0.0026 0.0016 -0.0020 -0.0184 0.0388 49. C 4 (px) 0.0038 -0.0046 0.0004 -0.0022 0.0021 -0.0017 -0.0152 0.0455 50. C 4 (py) -0.0009 0.0027 0.0006 0.0013 -0.0010 0.0017 0.0067 -0.0273 51. C 4 (pz) 0.0008 -0.0014 -0.0000 -0.0006 0.0018 -0.0013 -0.0075 0.0143 52. C 4 (d5) -0.0001 0.0004 -0.0001 -0.0003 0.0002 0.0006 0.0031 -0.0050 53. C 4 (d2) -0.0002 -0.0001 -0.0002 -0.0002 0.0002 0.0006 -0.0051 0.0084 54. C 4 (d3) -0.0005 -0.0003 0.0003 -0.0000 -0.0003 0.0001 0.0015 -0.0026 55. C 4 (d4) -0.0010 -0.0006 0.0002 0.0001 -0.0005 0.0000 -0.0054 0.0089 56. C 4 (d1) -0.0005 -0.0000 0.0002 -0.0004 -0.0003 0.0012 0.0043 -0.0075 57. C 5 (S) -0.0024 -0.0008 0.0007 0.0008 0.0011 0.0002 -0.0004 0.0013 58. C 5 (S) 0.0083 0.0018 -0.0020 -0.0021 -0.0025 -0.0009 0.0023 0.0002 59. C 5 (S) 0.0083 0.0046 -0.0053 -0.0059 -0.0103 -0.0003 -0.0106 0.0002 60. C 5 (px) 0.0111 0.0017 -0.0014 -0.0023 -0.0064 -0.0021 0.0010 -0.0040 61. C 5 (py) -0.0050 -0.0001 0.0014 0.0020 0.0026 0.0005 0.0028 -0.0039 62. C 5 (pz) 0.0091 -0.0004 -0.0014 -0.0012 -0.0019 -0.0003 -0.0008 0.0061 63. C 5 (px) 0.0031 0.0003 0.0006 -0.0005 -0.0061 -0.0004 -0.0045 0.0002 64. C 5 (py) -0.0017 -0.0008 0.0019 0.0035 0.0025 -0.0014 -0.0027 -0.0022 65. C 5 (pz) 0.0038 0.0008 -0.0023 -0.0031 -0.0048 -0.0002 -0.0021 0.0017 66. C 5 (d5) -0.0011 -0.0002 0.0003 0.0002 -0.0004 0.0001 -0.0001 -0.0002 67. C 5 (d2) -0.0003 -0.0000 -0.0001 -0.0002 -0.0004 0.0001 -0.0002 -0.0005 68. C 5 (d3) -0.0003 0.0001 -0.0002 -0.0001 0.0003 0.0000 -0.0000 -0.0008 69. C 5 (d4) -0.0000 -0.0000 -0.0002 -0.0001 0.0006 -0.0001 -0.0003 -0.0005 70. C 5 (d1) -0.0004 -0.0000 0.0001 -0.0001 -0.0001 0.0002 0.0004 -0.0013 71. C 6 (S) 0.0004 -0.0004 -0.0006 0.0004 0.0002 -0.0004 -0.0025 0.0044 72. C 6 (S) 0.0028 0.0003 0.0007 -0.0004 -0.0015 0.0009 0.0030 -0.0065 73. C 6 (S) 0.0046 -0.0018 0.0023 -0.0019 0.0013 0.0043 0.0121 -0.0187 74. C 6 (px) -0.0015 -0.0006 0.0025 -0.0011 0.0004 0.0011 0.0104 -0.0223 75. C 6 (py) 0.0007 0.0000 -0.0011 0.0007 0.0004 0.0016 -0.0006 -0.0015 76. C 6 (pz) -0.0040 0.0009 0.0003 0.0015 -0.0015 0.0027 0.0047 -0.0133 77. C 6 (px) -0.0001 -0.0019 0.0031 0.0008 0.0031 0.0014 0.0088 -0.0222 78. C 6 (py) 0.0012 0.0017 -0.0018 0.0005 -0.0003 -0.0004 -0.0050 0.0041 79. C 6 (pz) -0.0074 0.0002 0.0012 0.0016 0.0003 0.0027 0.0059 -0.0105 80. C 6 (d5) 0.0001 -0.0001 0.0000 -0.0001 -0.0001 -0.0000 -0.0001 -0.0000 81. C 6 (d2) 0.0000 -0.0002 -0.0001 -0.0001 0.0001 -0.0002 -0.0013 0.0024 82. C 6 (d3) -0.0005 0.0001 0.0001 0.0002 -0.0000 -0.0000 0.0008 -0.0023 83. C 6 (d4) -0.0005 -0.0005 0.0001 0.0000 0.0004 -0.0002 -0.0014 0.0036 84. C 6 (d1) -0.0002 0.0002 -0.0001 -0.0001 0.0000 -0.0001 -0.0003 -0.0005 85. H 7 (S) -0.0111 -0.0065 0.0069 0.0062 -0.0158 0.0073 -0.0717 0.1429 86. H 7 (S) -0.0069 -0.0060 0.0049 -0.0027 -0.0044 0.0120 -0.0052 0.0140 87. H 7 (px) 0.0005 0.0002 0.0000 -0.0004 0.0006 0.0002 0.0089 -0.0129 88. H 7 (py) -0.0008 0.0001 -0.0003 -0.0005 0.0008 -0.0003 0.0084 -0.0116 89. H 7 (pz) -0.0000 0.0005 -0.0003 0.0002 0.0002 0.0000 -0.0017 0.0020 90. H 8 (S) -0.0019 0.0012 0.0007 -0.0001 -0.0013 0.0006 0.0095 -0.0298 91. H 8 (S) -0.0025 0.0006 0.0007 0.0010 -0.0020 -0.0012 0.0068 -0.0135 92. H 8 (px) 0.0002 -0.0001 -0.0001 -0.0002 0.0002 -0.0001 -0.0011 0.0016 93. H 8 (py) 0.0003 0.0002 -0.0001 0.0000 -0.0000 0.0001 0.0007 -0.0012 94. H 8 (pz) 0.0000 -0.0002 -0.0000 -0.0000 0.0001 -0.0002 -0.0003 0.0017 95. H 9 (S) -0.0329 -0.0013 0.0040 0.0059 -0.0008 0.0001 0.0011 -0.0177 96. H 9 (S) -0.0175 -0.0011 0.0046 0.0061 -0.0003 -0.0009 0.0005 -0.0081 97. H 9 (px) 0.0000 0.0003 -0.0003 0.0000 0.0006 -0.0002 -0.0001 0.0006 98. H 9 (py) 0.0007 0.0002 -0.0003 -0.0000 0.0001 -0.0001 -0.0005 0.0013 99. H 9 (pz) 0.0014 -0.0000 0.0001 0.0000 -0.0001 -0.0001 -0.0004 0.0016 100. H10 (S) 0.0004 -0.0006 -0.0002 0.0007 0.0046 0.0004 0.0012 0.0045 101. H10 (S) -0.0013 -0.0013 0.0017 0.0020 0.0044 0.0002 0.0001 0.0020 102. H10 (px) 0.0004 0.0000 -0.0001 -0.0001 -0.0001 -0.0000 0.0003 0.0002 103. H10 (py) -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 -0.0000 104. H10 (pz) 0.0003 0.0001 -0.0001 -0.0001 -0.0001 -0.0001 0.0000 -0.0000 105. H11 (S) 0.0035 0.0155 -0.0092 0.0062 0.0036 0.0040 -0.0670 0.1336 106. H11 (S) -0.0062 0.0082 -0.0050 -0.0013 0.0011 0.0049 -0.0022 0.0111 107. H11 (px) 0.0001 0.0002 0.0001 0.0003 -0.0006 0.0001 -0.0019 0.0023 108. H11 (py) -0.0000 -0.0004 0.0003 -0.0001 -0.0001 0.0007 -0.0042 0.0054 109. H11 (pz) -0.0012 -0.0008 0.0006 -0.0007 0.0002 0.0004 0.0112 -0.0160 110. H12 (S) 0.0007 -0.0008 0.0033 0.0019 -0.0013 0.0012 0.0011 0.0052 111. H12 (S) 0.0015 -0.0009 0.0018 0.0003 0.0001 0.0025 0.0037 0.0019 112. H12 (px) -0.0003 0.0000 -0.0001 0.0001 0.0004 -0.0001 -0.0000 -0.0001 113. H12 (py) -0.0006 0.0001 0.0001 0.0001 -0.0002 -0.0002 0.0000 -0.0000 114. H12 (pz) -0.0008 -0.0001 0.0002 0.0001 -0.0001 0.0001 0.0002 -0.0007 115. H13 (S) 0.0083 0.0043 -0.0003 0.0002 0.0006 0.0013 0.0087 -0.0312 116. H13 (S) 0.0033 0.0039 -0.0015 0.0007 0.0004 -0.0005 0.0065 -0.0145 117. H13 (px) 0.0001 -0.0003 0.0000 -0.0001 0.0002 -0.0001 -0.0011 0.0028 118. H13 (py) -0.0002 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0008 -0.0004 119. H13 (pz) 0.0002 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0003 0.0003 120. H14 (S) -0.0049 0.0006 -0.0002 -0.0005 -0.0004 0.0002 0.0003 -0.0038 121. H14 (S) -0.0069 -0.0006 0.0013 0.0016 -0.0006 -0.0003 -0.0012 -0.0037 122. H14 (px) 0.0002 0.0001 -0.0001 -0.0000 -0.0002 -0.0002 0.0002 -0.0002 123. H14 (py) -0.0002 0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0002 -0.0002 124. H14 (pz) 0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0003 125. H15 (S) 0.0041 -0.0006 -0.0019 0.0002 -0.0000 -0.0013 -0.0111 0.0231 126. H15 (S) 0.0015 -0.0020 0.0000 0.0003 0.0012 -0.0009 -0.0063 0.0140 127. H15 (px) 0.0002 0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0001 0.0004 128. H15 (py) -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0001 0.0003 -0.0001 129. H15 (pz) 0.0001 0.0000 -0.0000 0.0001 -0.0001 0.0001 -0.0004 0.0004 130. H16 (S) 0.0008 -0.0004 0.0018 -0.0013 0.0005 -0.0007 0.0058 -0.0087 131. H16 (S) -0.0072 0.0015 0.0002 0.0003 -0.0006 0.0001 0.0035 -0.0055 132. H16 (px) -0.0005 0.0000 0.0000 0.0002 -0.0000 0.0001 -0.0001 -0.0003 133. H16 (py) 0.0003 0.0000 -0.0001 -0.0002 -0.0001 -0.0000 0.0002 -0.0003 134. H16 (pz) -0.0003 0.0001 0.0001 -0.0000 -0.0000 0.0001 0.0004 -0.0011 135. O17 (S) 0.0088 0.0060 -0.0045 0.0019 0.0073 -0.0117 -0.0023 0.0058 136. O17 (S) -0.0173 -0.0122 0.0074 -0.0031 -0.0150 0.0232 0.0051 -0.0103 137. O17 (S) -0.0238 -0.0174 0.0134 -0.0074 -0.0161 0.0347 0.0084 -0.0243 138. O17 (px) 0.0268 -0.0058 0.0008 -0.0103 -0.0431 0.0124 0.0023 -0.0038 139. O17 (py) 0.0236 -0.0202 0.0068 -0.0077 0.0178 0.0431 0.0220 -0.0432 140. O17 (pz) 0.0781 0.0109 -0.0328 -0.0407 -0.0064 0.0004 0.0070 -0.0128 141. O17 (px) 0.0175 -0.0007 -0.0029 -0.0105 -0.0247 0.0073 0.0056 -0.0030 142. O17 (py) 0.0165 -0.0130 0.0042 -0.0071 0.0169 0.0284 0.0176 -0.0361 143. O17 (pz) 0.0460 0.0084 -0.0228 -0.0278 -0.0072 0.0007 0.0043 -0.0108 144. O17 (d5) 0.0000 0.0006 -0.0005 -0.0006 -0.0006 -0.0006 -0.0000 -0.0001 145. O17 (d2) 0.0016 -0.0004 0.0006 0.0002 -0.0007 0.0001 -0.0004 0.0008 146. O17 (d3) 0.0042 -0.0002 -0.0005 -0.0010 0.0001 0.0002 -0.0002 0.0001 147. O17 (d4) 0.0003 0.0004 -0.0002 0.0001 0.0004 -0.0013 0.0003 -0.0004 148. O17 (d1) 0.0017 -0.0002 -0.0002 -0.0002 -0.0011 0.0002 0.0002 0.0001 149. O18 (S) 0.0085 0.0002 0.0116 0.0021 -0.0130 0.0006 -0.0023 0.0056 150. O18 (S) -0.0348 -0.0007 -0.0216 -0.0035 0.0235 -0.0009 0.0053 -0.0136 151. O18 (S) -0.0407 -0.0009 -0.0203 -0.0048 0.0224 0.0014 0.0018 -0.0112 152. O18 (px) 0.0320 -0.0232 0.0263 0.0039 -0.0009 0.0076 -0.0074 0.0146 153. O18 (py) -0.0080 -0.0079 0.0059 -0.0407 -0.0018 0.0704 0.0235 -0.0447 154. O18 (pz) 0.1522 -0.0347 0.0207 -0.0008 0.0312 0.0071 0.0142 -0.0263 155. O18 (px) 0.0182 -0.0152 0.0143 0.0031 0.0031 0.0045 -0.0033 0.0071 156. O18 (py) -0.0063 -0.0059 0.0044 -0.0278 -0.0021 0.0480 0.0169 -0.0362 157. O18 (pz) 0.0922 -0.0232 0.0166 0.0004 0.0190 0.0061 0.0092 -0.0187 158. O18 (d5) 0.0058 -0.0013 0.0009 0.0000 0.0007 -0.0001 -0.0003 0.0002 159. O18 (d2) -0.0058 0.0008 0.0001 0.0001 -0.0012 0.0002 -0.0003 0.0007 160. O18 (d3) -0.0007 0.0001 0.0001 -0.0005 -0.0001 0.0008 -0.0003 0.0004 161. O18 (d4) -0.0020 0.0008 -0.0012 -0.0002 0.0004 -0.0000 0.0003 -0.0009 162. O18 (d1) 0.0010 -0.0001 -0.0000 0.0009 0.0001 -0.0014 0.0007 -0.0006 AO 17 18 19 20 21 22 23 24 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0156 -0.0233 0.0590 0.0394 -0.0026 0.0067 0.0061 0.0010 2. C 1 (S) -0.0117 0.0479 -0.1356 -0.0941 0.0138 -0.0244 -0.0242 -0.0011 3. C 1 (S) -0.0016 0.0687 -0.1224 -0.0638 0.0262 -0.0318 -0.0136 -0.0011 4. C 1 (px) -0.0733 -0.0191 0.0962 0.0821 0.0169 0.0664 0.0365 -0.0004 5. C 1 (py) 0.1016 0.0743 -0.1725 -0.1424 0.0349 -0.0862 -0.0771 0.0022 6. C 1 (pz) 0.0700 0.0648 -0.1431 -0.0564 0.0166 -0.0807 -0.0334 -0.0093 7. C 1 (px) 0.0083 -0.0130 0.0377 0.0097 -0.0095 0.0023 -0.0023 -0.0030 8. C 1 (py) -0.0484 0.0116 -0.0101 -0.0030 -0.0080 0.0094 0.0116 0.0009 9. C 1 (pz) -0.0185 0.0055 -0.0300 -0.0004 -0.0011 -0.0009 0.0049 -0.0039 10. C 1 (d5) 0.0060 0.0032 -0.0129 0.0120 0.0036 -0.0053 0.0027 0.0013 11. C 1 (d2) -0.0036 0.0061 0.0076 -0.0051 0.0030 0.0018 -0.0007 -0.0007 12. C 1 (d3) 0.0205 0.0103 -0.0096 -0.0014 0.0080 -0.0068 -0.0020 0.0002 13. C 1 (d4) -0.0085 -0.0150 -0.0044 0.0067 -0.0066 -0.0009 0.0047 0.0002 14. C 1 (d1) -0.0323 0.0039 0.0172 0.0160 -0.0040 0.0105 0.0123 0.0002 15. C 2 (S) -0.1598 0.0008 -0.0020 0.0033 0.0101 0.0109 0.0129 0.0012 16. C 2 (S) 0.2066 -0.0015 0.0068 -0.0042 -0.0093 -0.0006 -0.0062 -0.0009 17. C 2 (S) 0.2665 -0.0167 -0.0481 -0.0894 -0.0078 -0.0532 -0.0693 -0.0019 18. C 2 (px) -0.0167 0.4028 0.0090 -0.0063 0.1783 0.0037 0.0105 -0.0024 19. C 2 (py) -0.0481 0.0090 0.3899 -0.0044 -0.0071 0.1738 0.0168 -0.0062 20. C 2 (pz) -0.0894 -0.0063 -0.0044 0.3942 0.0056 0.0151 0.1786 0.0107 21. C 2 (px) -0.0078 0.1783 -0.0071 0.0056 0.0904 -0.0032 0.0058 0.0002 22. C 2 (py) -0.0532 0.0037 0.1738 0.0151 -0.0032 0.0920 0.0220 -0.0021 23. C 2 (pz) -0.0693 0.0105 0.0168 0.1786 0.0058 0.0220 0.0908 0.0042 24. C 2 (d5) -0.0019 -0.0024 -0.0062 0.0107 0.0002 -0.0021 0.0042 0.0010 25. C 2 (d2) 0.0020 -0.0083 0.0049 -0.0018 -0.0032 0.0015 -0.0011 0.0001 26. C 2 (d3) 0.0019 0.0049 -0.0073 -0.0135 0.0010 -0.0031 -0.0051 -0.0003 27. C 2 (d4) 0.0001 -0.0079 0.0104 -0.0009 -0.0029 0.0047 0.0001 -0.0002 28. C 2 (d1) -0.0029 0.0088 0.0122 0.0053 0.0038 0.0049 0.0035 0.0002 29. C 3 (S) -0.0051 -0.0012 -0.0050 0.0029 -0.0025 -0.0017 0.0043 0.0003 30. C 3 (S) 0.0090 0.0078 0.0194 -0.0082 0.0016 0.0049 -0.0054 -0.0010 31. C 3 (S) 0.0172 -0.0202 0.0084 -0.0055 -0.0146 0.0021 -0.0068 -0.0001 32. C 3 (px) 0.0035 0.0056 0.0121 0.0018 0.0025 -0.0008 0.0037 0.0005 33. C 3 (py) 0.0304 0.0099 0.0128 -0.0157 -0.0050 -0.0100 -0.0248 -0.0013 34. C 3 (pz) -0.0003 0.0133 0.0108 -0.0223 0.0075 -0.0188 -0.0143 -0.0004 35. C 3 (px) 0.0046 0.0052 0.0005 0.0042 0.0027 -0.0043 -0.0018 0.0004 36. C 3 (py) 0.0154 -0.0081 -0.0013 0.0071 -0.0082 -0.0081 -0.0046 -0.0000 37. C 3 (pz) -0.0129 0.0166 0.0227 -0.0108 0.0079 0.0032 -0.0031 -0.0005 38. C 3 (d5) 0.0046 0.0022 -0.0009 -0.0005 0.0015 -0.0023 -0.0009 0.0001 39. C 3 (d2) -0.0018 -0.0000 0.0005 -0.0006 -0.0011 0.0010 -0.0008 -0.0002 40. C 3 (d3) 0.0047 0.0004 -0.0028 -0.0017 0.0010 -0.0026 -0.0021 0.0001 41. C 3 (d4) -0.0000 0.0010 0.0019 0.0009 -0.0000 0.0011 -0.0002 -0.0000 42. C 3 (d1) -0.0053 -0.0012 0.0033 0.0021 -0.0033 0.0019 0.0033 -0.0001 43. C 4 (S) -0.0042 0.0520 -0.0194 0.0206 0.0167 -0.0042 0.0074 0.0028 44. C 4 (S) 0.0308 -0.1107 0.0374 -0.0459 -0.0487 0.0104 -0.0240 -0.0044 45. C 4 (S) 0.0049 -0.0892 0.0489 -0.0182 -0.0353 0.0225 -0.0060 -0.0027 46. C 4 (px) 0.0942 -0.2450 0.0934 -0.0902 -0.1098 0.0360 -0.0562 0.0007 47. C 4 (py) -0.0223 0.1080 -0.0405 0.0441 0.0469 -0.0206 0.0036 0.0005 48. C 4 (pz) 0.0392 -0.0874 0.0412 -0.0337 -0.0597 0.0155 -0.0090 -0.0100 49. C 4 (px) 0.0259 -0.0969 0.0522 -0.0298 -0.0409 0.0218 -0.0168 -0.0001 50. C 4 (py) 0.0004 0.0605 -0.0301 0.0082 0.0236 -0.0189 -0.0049 -0.0001 51. C 4 (pz) 0.0152 -0.0425 0.0089 -0.0100 -0.0248 0.0027 -0.0038 -0.0036 52. C 4 (d5) -0.0072 0.0013 -0.0022 0.0102 0.0009 -0.0001 0.0055 0.0002 53. C 4 (d2) 0.0036 -0.0104 0.0070 0.0092 -0.0052 0.0039 0.0040 0.0005 54. C 4 (d3) -0.0040 0.0074 0.0039 -0.0050 0.0036 0.0019 -0.0004 -0.0003 55. C 4 (d4) 0.0078 -0.0007 0.0130 -0.0073 -0.0023 0.0055 -0.0026 -0.0005 56. C 4 (d1) -0.0079 0.0107 0.0073 0.0058 0.0049 0.0037 0.0032 0.0001 57. C 5 (S) -0.0020 -0.0030 0.0003 -0.0014 0.0009 0.0017 0.0015 0.0001 58. C 5 (S) -0.0022 0.0022 -0.0047 0.0038 0.0032 0.0014 -0.0027 0.0000 59. C 5 (S) -0.0066 0.0199 0.0033 0.0091 0.0132 0.0064 -0.0056 0.0003 60. C 5 (px) 0.0144 0.0092 -0.0015 0.0030 -0.0015 -0.0007 -0.0107 -0.0015 61. C 5 (py) -0.0155 0.0068 -0.0033 0.0078 0.0155 -0.0050 0.0032 0.0004 62. C 5 (pz) -0.0182 -0.0021 -0.0001 0.0027 0.0098 0.0101 0.0025 0.0000 63. C 5 (px) 0.0037 0.0234 0.0079 -0.0014 0.0107 0.0025 -0.0056 -0.0013 64. C 5 (py) 0.0033 0.0030 -0.0080 -0.0036 0.0079 -0.0065 -0.0044 0.0003 65. C 5 (pz) -0.0054 0.0047 0.0042 -0.0109 0.0045 0.0054 -0.0060 -0.0009 66. C 5 (d5) 0.0011 -0.0003 -0.0002 -0.0017 -0.0004 -0.0011 -0.0012 -0.0001 67. C 5 (d2) 0.0042 -0.0001 0.0012 -0.0022 -0.0015 -0.0004 -0.0024 -0.0001 68. C 5 (d3) 0.0001 0.0018 -0.0002 0.0003 0.0009 -0.0005 0.0000 0.0001 69. C 5 (d4) -0.0012 0.0010 0.0009 -0.0004 0.0011 0.0001 -0.0001 -0.0001 70. C 5 (d1) -0.0034 0.0021 0.0004 0.0013 0.0019 -0.0003 0.0011 0.0000 71. C 6 (S) 0.0054 -0.0081 -0.0029 -0.0071 -0.0035 -0.0012 -0.0074 -0.0009 72. C 6 (S) -0.0268 0.0206 0.0062 0.0220 0.0112 0.0111 0.0200 0.0015 73. C 6 (S) -0.0378 0.0233 0.0150 0.0211 0.0098 0.0102 0.0211 0.0004 74. C 6 (px) -0.0902 0.0364 0.0011 0.0291 0.0445 0.0019 0.0318 0.0012 75. C 6 (py) 0.0171 0.0118 0.0014 0.0055 -0.0047 0.0071 0.0047 0.0022 76. C 6 (pz) -0.0079 0.0324 -0.0031 0.0135 0.0236 -0.0046 0.0040 0.0018 77. C 6 (px) -0.0416 0.0143 -0.0033 0.0120 0.0178 -0.0028 0.0131 0.0007 78. C 6 (py) 0.0085 0.0083 -0.0052 0.0166 0.0028 0.0020 0.0059 0.0018 79. C 6 (pz) -0.0091 0.0292 0.0038 0.0084 0.0165 -0.0007 0.0059 0.0009 80. C 6 (d5) -0.0024 0.0008 0.0008 0.0002 0.0006 0.0006 0.0013 -0.0004 81. C 6 (d2) 0.0052 -0.0079 0.0020 -0.0039 -0.0046 0.0006 -0.0025 0.0000 82. C 6 (d3) -0.0015 0.0039 -0.0021 0.0002 0.0019 -0.0014 0.0007 -0.0001 83. C 6 (d4) 0.0018 -0.0081 0.0032 -0.0039 -0.0037 0.0016 -0.0010 -0.0000 84. C 6 (d1) -0.0014 -0.0000 -0.0003 0.0007 0.0015 -0.0006 -0.0000 0.0002 85. H 7 (S) 0.0612 0.2493 0.2538 -0.0230 0.0969 0.1089 0.0091 -0.0066 86. H 7 (S) -0.0166 0.0819 0.1080 -0.0039 0.0245 0.0435 0.0096 -0.0031 87. H 7 (px) -0.0080 -0.0044 -0.0129 0.0008 -0.0013 -0.0055 -0.0000 0.0002 88. H 7 (py) -0.0061 -0.0125 -0.0030 -0.0002 -0.0049 -0.0012 -0.0006 0.0002 89. H 7 (pz) -0.0002 0.0009 -0.0002 0.0117 0.0008 0.0003 0.0051 0.0003 90. H 8 (S) -0.0108 0.0496 -0.0094 -0.0143 0.0094 -0.0078 0.0040 -0.0101 91. H 8 (S) -0.0066 0.0517 -0.0071 -0.0220 0.0188 -0.0048 -0.0028 -0.0046 92. H 8 (px) 0.0022 -0.0073 0.0019 -0.0015 -0.0040 0.0006 -0.0008 -0.0004 93. H 8 (py) -0.0008 0.0022 -0.0013 0.0015 0.0013 -0.0004 0.0001 0.0002 94. H 8 (pz) 0.0009 -0.0028 0.0006 -0.0014 -0.0011 0.0004 -0.0008 0.0003 95. H 9 (S) 0.0319 0.0172 0.0062 -0.0189 0.0081 -0.0277 -0.0215 -0.0003 96. H 9 (S) 0.0232 0.0079 -0.0153 -0.0039 0.0068 -0.0227 -0.0097 0.0006 97. H 9 (px) -0.0000 -0.0006 -0.0009 0.0032 -0.0000 -0.0001 0.0016 0.0002 98. H 9 (py) 0.0009 -0.0011 -0.0014 0.0032 -0.0005 -0.0001 0.0010 0.0001 99. H 9 (pz) -0.0009 -0.0008 -0.0015 0.0012 -0.0002 0.0006 0.0012 0.0001 100. H10 (S) -0.0295 -0.0023 -0.0026 0.0058 0.0134 0.0061 0.0122 0.0011 101. H10 (S) -0.0187 0.0052 0.0013 0.0058 0.0108 0.0031 0.0103 0.0003 102. H10 (px) -0.0006 -0.0004 -0.0005 0.0003 0.0004 0.0001 -0.0000 0.0000 103. H10 (py) -0.0005 0.0000 -0.0002 0.0007 0.0003 -0.0001 0.0003 0.0000 104. H10 (pz) 0.0003 -0.0002 -0.0003 0.0003 -0.0002 -0.0001 -0.0002 -0.0000 105. H11 (S) 0.0341 -0.0420 -0.0959 0.3378 -0.0105 -0.0304 0.1432 0.0120 106. H11 (S) -0.0214 -0.0225 -0.0380 0.1406 -0.0042 -0.0096 0.0585 0.0064 107. H11 (px) 0.0012 0.0119 0.0009 0.0009 0.0051 0.0004 0.0008 -0.0001 108. H11 (py) 0.0003 0.0004 0.0103 0.0056 -0.0003 0.0049 0.0032 -0.0001 109. H11 (pz) -0.0092 0.0018 0.0065 -0.0142 0.0009 0.0025 -0.0058 -0.0004 110. H12 (S) -0.0354 -0.0095 0.0010 0.0166 -0.0000 0.0127 0.0243 0.0004 111. H12 (S) -0.0190 -0.0112 -0.0055 0.0166 -0.0040 0.0022 0.0145 0.0005 112. H12 (px) -0.0000 0.0003 -0.0002 -0.0002 0.0003 -0.0002 0.0002 0.0000 113. H12 (py) -0.0004 0.0002 0.0001 0.0003 0.0004 0.0002 0.0005 0.0000 114. H12 (pz) 0.0004 0.0004 0.0001 -0.0010 0.0001 -0.0009 -0.0007 -0.0000 115. H13 (S) -0.0028 0.0146 -0.0380 0.0250 0.0161 -0.0218 -0.0099 0.0031 116. H13 (S) -0.0046 0.0071 -0.0401 0.0306 0.0100 -0.0178 0.0033 0.0029 117. H13 (px) 0.0022 -0.0064 0.0030 -0.0027 -0.0030 0.0013 -0.0014 0.0000 118. H13 (py) -0.0014 0.0025 -0.0014 0.0016 0.0007 -0.0002 0.0015 -0.0000 119. H13 (pz) 0.0011 -0.0016 0.0017 -0.0016 -0.0011 0.0005 -0.0010 -0.0003 120. H14 (S) 0.0178 0.0023 0.0020 -0.0077 -0.0100 -0.0051 -0.0045 0.0001 121. H14 (S) 0.0150 0.0100 0.0018 -0.0130 0.0005 -0.0061 -0.0073 -0.0003 122. H14 (px) 0.0013 -0.0001 -0.0007 -0.0002 -0.0005 -0.0004 -0.0006 -0.0000 123. H14 (py) 0.0002 0.0002 -0.0002 -0.0001 0.0001 -0.0004 -0.0001 -0.0000 124. H14 (pz) 0.0004 -0.0002 0.0001 -0.0004 -0.0004 0.0002 0.0000 -0.0000 125. H15 (S) 0.0700 -0.0424 0.0080 -0.0246 -0.0462 0.0098 -0.0188 0.0000 126. H15 (S) 0.0400 -0.0402 0.0095 -0.0276 -0.0310 0.0043 -0.0173 -0.0006 127. H15 (px) 0.0006 0.0007 0.0005 0.0005 -0.0004 0.0007 0.0006 0.0000 128. H15 (py) -0.0013 0.0009 0.0004 0.0006 0.0010 0.0001 0.0005 0.0000 129. H15 (pz) 0.0018 0.0004 0.0002 0.0004 -0.0003 0.0002 -0.0002 0.0001 130. H16 (S) -0.0633 0.0199 0.0039 0.0173 0.0206 0.0083 0.0263 -0.0008 131. H16 (S) -0.0253 0.0226 -0.0037 0.0135 0.0157 -0.0002 0.0132 -0.0004 132. H16 (px) -0.0001 0.0016 -0.0007 0.0001 0.0012 -0.0006 -0.0001 0.0000 133. H16 (py) -0.0002 0.0002 0.0005 -0.0004 -0.0003 0.0006 0.0000 0.0000 134. H16 (pz) -0.0042 0.0019 0.0002 0.0024 0.0018 0.0004 0.0021 0.0001 135. O17 (S) -0.0046 0.0007 -0.0112 -0.0037 0.0042 0.0056 0.0002 0.0002 136. O17 (S) 0.0046 -0.0031 0.0241 0.0110 0.0006 -0.0035 -0.0021 -0.0000 137. O17 (S) -0.0200 -0.0089 0.0662 0.0172 -0.0056 0.0100 0.0018 -0.0005 138. O17 (px) -0.0296 -0.0106 0.0161 -0.0015 -0.0095 0.0111 -0.0112 -0.0028 139. O17 (py) -0.1548 -0.0147 0.0937 0.0587 -0.0501 0.0720 0.0784 -0.0021 140. O17 (pz) -0.0619 -0.0105 0.0374 -0.0009 -0.0308 0.0423 -0.0009 -0.0054 141. O17 (px) -0.0199 -0.0139 0.0085 0.0026 -0.0104 0.0078 -0.0080 -0.0013 142. O17 (py) -0.1110 -0.0154 0.0797 0.0478 -0.0366 0.0554 0.0567 -0.0014 143. O17 (pz) -0.0440 -0.0075 0.0325 -0.0025 -0.0212 0.0326 -0.0013 -0.0034 144. O17 (d5) 0.0011 0.0007 0.0003 -0.0005 0.0006 -0.0005 -0.0012 -0.0000 145. O17 (d2) 0.0000 0.0004 -0.0020 -0.0002 0.0002 -0.0008 -0.0002 -0.0001 146. O17 (d3) -0.0013 0.0006 -0.0006 -0.0005 -0.0011 0.0002 -0.0000 -0.0003 147. O17 (d4) 0.0024 -0.0001 0.0018 0.0013 0.0013 0.0003 -0.0006 0.0000 148. O17 (d1) -0.0013 -0.0011 -0.0007 0.0008 -0.0001 0.0004 0.0003 -0.0001 149. O18 (S) -0.0039 0.0088 -0.0038 -0.0072 0.0050 0.0079 0.0015 -0.0009 150. O18 (S) 0.0174 -0.0202 0.0117 0.0172 -0.0207 -0.0213 0.0001 0.0009 151. O18 (S) 0.0308 -0.0315 0.0051 0.0234 -0.0318 -0.0345 -0.0002 0.0009 152. O18 (px) 0.0769 0.0116 -0.0275 -0.0419 -0.0194 -0.0733 -0.0289 -0.0089 153. O18 (py) -0.2059 -0.0498 0.0413 0.0653 -0.0626 0.0396 0.0521 0.0042 154. O18 (pz) -0.1105 -0.0429 0.0442 0.0094 -0.0125 0.0494 0.0288 -0.0080 155. O18 (px) 0.0424 0.0056 -0.0158 -0.0270 -0.0115 -0.0438 -0.0170 -0.0052 156. O18 (py) -0.1427 -0.0452 0.0386 0.0557 -0.0464 0.0303 0.0391 0.0030 157. O18 (pz) -0.0702 -0.0327 0.0348 0.0031 -0.0107 0.0319 0.0179 -0.0052 158. O18 (d5) -0.0002 0.0000 -0.0014 -0.0001 -0.0002 -0.0012 0.0000 -0.0004 159. O18 (d2) 0.0050 0.0005 -0.0011 -0.0008 -0.0006 -0.0029 -0.0013 0.0002 160. O18 (d3) -0.0016 0.0004 -0.0012 -0.0008 -0.0003 -0.0004 -0.0002 0.0001 161. O18 (d4) -0.0036 -0.0010 0.0015 0.0011 0.0003 0.0029 0.0011 0.0004 162. O18 (d1) 0.0029 0.0004 0.0026 0.0012 0.0011 0.0009 0.0003 -0.0002 AO 25 26 27 28 29 30 31 32 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0027 -0.0061 0.0037 0.0055 -0.0033 0.0025 0.0143 0.0122 2. C 1 (S) -0.0046 0.0107 -0.0064 -0.0102 0.0040 -0.0071 -0.0175 -0.0326 3. C 1 (S) -0.0042 0.0087 -0.0062 -0.0066 0.0180 -0.0237 -0.0305 -0.0552 4. C 1 (px) -0.0030 -0.0084 0.0096 -0.0040 -0.0074 0.0254 0.0149 0.0385 5. C 1 (py) -0.0069 0.0105 -0.0018 -0.0072 -0.0063 0.0113 0.0080 0.0471 6. C 1 (pz) 0.0001 0.0022 -0.0078 -0.0080 0.0024 -0.0113 -0.0024 -0.0183 7. C 1 (px) 0.0010 -0.0028 0.0018 -0.0000 -0.0112 0.0101 0.0118 0.0019 8. C 1 (py) -0.0026 0.0038 -0.0006 -0.0008 0.0010 -0.0025 -0.0014 0.0173 9. C 1 (pz) -0.0003 -0.0004 -0.0016 -0.0049 0.0061 -0.0060 0.0003 -0.0071 10. C 1 (d5) -0.0005 -0.0002 -0.0000 0.0002 -0.0015 0.0021 0.0018 0.0040 11. C 1 (d2) 0.0004 -0.0001 -0.0001 0.0004 0.0008 -0.0032 -0.0027 -0.0083 12. C 1 (d3) 0.0000 0.0000 -0.0002 0.0002 0.0003 -0.0010 -0.0004 -0.0044 13. C 1 (d4) -0.0001 -0.0003 0.0005 -0.0008 -0.0024 0.0058 0.0078 0.0183 14. C 1 (d1) -0.0001 0.0002 -0.0007 0.0008 0.0022 -0.0038 -0.0049 -0.0032 15. C 2 (S) -0.0011 -0.0018 -0.0003 0.0029 -0.0017 0.0002 0.0143 0.0027 16. C 2 (S) 0.0016 0.0016 0.0004 -0.0021 0.0023 -0.0084 -0.0053 -0.0092 17. C 2 (S) 0.0020 0.0019 0.0001 -0.0029 -0.0051 0.0090 0.0172 0.0035 18. C 2 (px) -0.0083 0.0049 -0.0079 0.0088 -0.0012 0.0078 -0.0202 0.0056 19. C 2 (py) 0.0049 -0.0073 0.0104 0.0122 -0.0050 0.0194 0.0084 0.0121 20. C 2 (pz) -0.0018 -0.0135 -0.0009 0.0053 0.0029 -0.0082 -0.0055 0.0018 21. C 2 (px) -0.0032 0.0010 -0.0029 0.0038 -0.0025 0.0016 -0.0146 0.0025 22. C 2 (py) 0.0015 -0.0031 0.0047 0.0049 -0.0017 0.0049 0.0021 -0.0008 23. C 2 (pz) -0.0011 -0.0051 0.0001 0.0035 0.0043 -0.0054 -0.0068 0.0037 24. C 2 (d5) 0.0001 -0.0003 -0.0002 0.0002 0.0003 -0.0010 -0.0001 0.0005 25. C 2 (d2) 0.0008 -0.0004 0.0002 0.0001 0.0002 -0.0010 0.0002 -0.0011 26. C 2 (d3) -0.0004 0.0011 -0.0001 -0.0002 0.0000 -0.0004 -0.0012 -0.0002 27. C 2 (d4) 0.0002 -0.0001 0.0011 0.0003 -0.0000 0.0003 0.0001 0.0020 28. C 2 (d1) 0.0001 -0.0002 0.0003 0.0016 -0.0004 0.0014 0.0010 0.0006 29. C 3 (S) 0.0002 0.0000 -0.0000 -0.0004 2.0573 -0.0888 -0.1313 0.0133 30. C 3 (S) -0.0010 -0.0004 0.0003 0.0014 -0.0888 0.3169 0.1893 -0.0251 31. C 3 (S) 0.0002 -0.0012 0.0001 0.0010 -0.1313 0.1893 0.1396 -0.0343 32. C 3 (px) -0.0011 -0.0002 0.0020 0.0006 0.0133 -0.0251 -0.0343 0.3354 33. C 3 (py) -0.0018 -0.0008 0.0001 0.0014 -0.0005 -0.0015 0.0368 -0.0079 34. C 3 (pz) -0.0001 -0.0004 -0.0010 0.0032 -0.0030 0.0033 -0.0254 0.0493 35. C 3 (px) -0.0006 -0.0003 0.0010 0.0004 0.0110 -0.0180 -0.0193 0.1101 36. C 3 (py) -0.0002 -0.0010 -0.0001 0.0010 -0.0168 0.0141 0.0301 0.0022 37. C 3 (pz) 0.0001 -0.0000 -0.0004 0.0017 0.0009 0.0074 -0.0137 0.0305 38. C 3 (d5) -0.0001 -0.0000 0.0001 0.0002 0.0009 -0.0020 0.0002 -0.0043 39. C 3 (d2) 0.0001 -0.0001 -0.0001 0.0000 0.0009 -0.0024 0.0004 -0.0230 40. C 3 (d3) -0.0001 -0.0000 0.0002 -0.0000 0.0017 -0.0026 -0.0028 0.0040 41. C 3 (d4) -0.0002 -0.0001 0.0002 -0.0000 -0.0032 0.0035 0.0018 0.0184 42. C 3 (d1) 0.0002 0.0002 -0.0002 0.0004 0.0006 0.0007 0.0013 0.0089 43. C 4 (S) -0.0041 0.0013 -0.0044 0.0051 -0.0017 0.0020 0.0065 -0.0023 44. C 4 (S) 0.0069 -0.0022 0.0072 -0.0080 0.0031 -0.0072 -0.0076 0.0063 45. C 4 (S) 0.0055 -0.0023 0.0071 -0.0036 0.0044 -0.0060 -0.0097 -0.0011 46. C 4 (px) 0.0090 -0.0052 0.0002 -0.0068 -0.0019 0.0026 0.0238 -0.0077 47. C 4 (py) -0.0053 -0.0047 -0.0127 -0.0110 -0.0046 0.0122 0.0061 -0.0087 48. C 4 (pz) -0.0096 0.0063 0.0071 -0.0055 -0.0013 0.0050 -0.0088 -0.0095 49. C 4 (px) 0.0039 -0.0026 0.0005 -0.0025 -0.0016 0.0019 0.0044 -0.0013 50. C 4 (py) -0.0026 -0.0012 -0.0067 -0.0048 -0.0033 0.0050 0.0042 -0.0013 51. C 4 (pz) -0.0037 0.0020 0.0024 -0.0033 -0.0004 0.0014 -0.0037 -0.0048 52. C 4 (d5) -0.0003 -0.0002 0.0001 0.0001 -0.0000 0.0000 -0.0010 -0.0016 53. C 4 (d2) 0.0007 -0.0006 0.0003 0.0005 0.0001 0.0001 0.0024 -0.0014 54. C 4 (d3) -0.0000 0.0004 0.0005 0.0006 0.0002 -0.0001 -0.0021 0.0010 55. C 4 (d4) -0.0000 0.0003 0.0006 0.0005 0.0000 0.0007 0.0014 -0.0008 56. C 4 (d1) 0.0001 -0.0004 -0.0001 0.0007 0.0002 0.0003 -0.0001 0.0010 57. C 5 (S) 0.0002 0.0001 0.0002 0.0004 0.0112 -0.0202 -0.0009 0.0409 58. C 5 (S) -0.0002 -0.0006 -0.0011 -0.0013 -0.0210 0.0295 0.0320 -0.0811 59. C 5 (S) -0.0010 -0.0015 -0.0020 -0.0024 0.0019 0.0266 0.0135 -0.0807 60. C 5 (px) -0.0001 -0.0005 -0.0009 -0.0011 -0.0502 0.1129 0.0865 -0.1502 61. C 5 (py) -0.0005 -0.0008 -0.0025 -0.0016 0.0280 -0.0588 -0.0631 0.1017 62. C 5 (pz) -0.0002 -0.0001 -0.0002 -0.0002 -0.0318 0.0698 0.0496 -0.1295 63. C 5 (px) -0.0010 0.0000 -0.0003 -0.0006 -0.0130 0.0452 0.0253 -0.0756 64. C 5 (py) -0.0007 -0.0005 -0.0016 -0.0016 0.0095 -0.0239 -0.0228 0.0399 65. C 5 (pz) -0.0007 0.0008 0.0005 0.0001 -0.0086 0.0285 0.0175 -0.0645 66. C 5 (d5) -0.0002 0.0000 -0.0001 -0.0001 0.0006 -0.0009 -0.0007 -0.0019 67. C 5 (d2) 0.0000 -0.0000 0.0000 0.0002 -0.0067 0.0118 0.0099 -0.0064 68. C 5 (d3) 0.0002 -0.0000 0.0002 0.0003 0.0046 -0.0079 -0.0044 0.0100 69. C 5 (d4) -0.0001 -0.0000 0.0000 -0.0001 -0.0008 0.0016 0.0008 0.0032 70. C 5 (d1) 0.0001 -0.0000 0.0002 0.0002 0.0051 -0.0089 -0.0076 0.0068 71. C 6 (S) -0.0008 0.0005 -0.0009 -0.0016 -0.0020 0.0029 0.0060 -0.0044 72. C 6 (S) 0.0021 -0.0007 0.0020 0.0036 0.0034 -0.0066 -0.0149 0.0085 73. C 6 (S) 0.0030 -0.0007 0.0010 0.0036 0.0019 -0.0102 -0.0140 0.0227 74. C 6 (px) 0.0039 -0.0006 0.0039 0.0028 0.0044 -0.0089 -0.0464 0.0051 75. C 6 (py) 0.0034 -0.0003 0.0032 0.0058 -0.0068 0.0180 0.0417 -0.0272 76. C 6 (pz) 0.0057 -0.0003 0.0033 0.0061 0.0049 -0.0153 -0.0048 0.0204 77. C 6 (px) 0.0021 -0.0006 0.0011 0.0011 0.0039 -0.0098 -0.0187 0.0090 78. C 6 (py) 0.0012 -0.0010 0.0008 0.0018 -0.0053 0.0119 0.0195 -0.0162 79. C 6 (pz) 0.0028 0.0001 0.0011 0.0036 0.0039 -0.0121 -0.0071 0.0212 80. C 6 (d5) -0.0003 0.0003 0.0005 0.0001 -0.0004 0.0004 -0.0016 -0.0021 81. C 6 (d2) 0.0006 -0.0000 0.0004 0.0002 -0.0004 0.0018 0.0039 -0.0015 82. C 6 (d3) 0.0000 0.0001 0.0003 0.0000 0.0008 -0.0024 -0.0030 0.0046 83. C 6 (d4) 0.0001 0.0001 0.0003 0.0002 0.0009 -0.0016 -0.0010 0.0021 84. C 6 (d1) 0.0005 -0.0003 -0.0000 -0.0001 0.0018 -0.0049 -0.0043 0.0065 85. H 7 (S) -0.0009 0.0002 0.0025 0.0129 -0.0031 0.0142 -0.0091 0.0098 86. H 7 (S) -0.0000 0.0004 0.0012 0.0063 0.0013 0.0038 -0.0037 0.0015 87. H 7 (px) -0.0002 0.0001 -0.0002 -0.0004 0.0001 -0.0005 0.0000 -0.0009 88. H 7 (py) 0.0002 -0.0002 0.0002 -0.0002 -0.0005 0.0007 0.0016 0.0012 89. H 7 (pz) -0.0000 -0.0004 -0.0000 0.0002 -0.0002 0.0002 0.0002 0.0010 90. H 8 (S) -0.0092 0.0065 0.0062 -0.0057 0.0012 0.0007 -0.0259 0.0005 91. H 8 (S) -0.0053 0.0042 0.0019 -0.0012 -0.0004 0.0016 -0.0151 0.0002 92. H 8 (px) -0.0001 0.0000 0.0004 -0.0006 0.0001 -0.0001 -0.0002 -0.0002 93. H 8 (py) 0.0000 -0.0003 -0.0005 -0.0003 0.0002 0.0003 0.0004 -0.0003 94. H 8 (pz) 0.0001 -0.0001 -0.0002 0.0003 -0.0002 0.0002 0.0012 -0.0003 95. H 9 (S) -0.0014 -0.0010 -0.0003 0.0036 -0.0707 0.1420 0.0774 0.0414 96. H 9 (S) -0.0010 -0.0003 0.0002 0.0010 -0.0003 0.0080 0.0009 0.0195 97. H 9 (px) -0.0000 -0.0001 0.0000 -0.0000 0.0008 -0.0017 -0.0012 0.0078 98. H 9 (py) -0.0000 -0.0001 0.0000 -0.0001 0.0059 -0.0085 -0.0037 -0.0016 99. H 9 (pz) 0.0001 0.0001 0.0000 -0.0002 0.0102 -0.0157 -0.0093 -0.0014 100. H10 (S) -0.0004 -0.0000 -0.0002 -0.0005 0.0125 -0.0379 -0.0328 0.0243 101. H10 (S) -0.0005 0.0001 0.0002 -0.0003 0.0105 -0.0228 -0.0249 0.0328 102. H10 (px) -0.0000 -0.0000 -0.0001 -0.0001 -0.0012 0.0016 0.0014 -0.0048 103. H10 (py) -0.0000 -0.0000 -0.0001 -0.0001 0.0004 -0.0009 -0.0013 0.0023 104. H10 (pz) -0.0000 -0.0000 -0.0000 -0.0001 -0.0005 0.0021 0.0014 -0.0025 105. H11 (S) -0.0006 -0.0099 -0.0029 0.0001 0.0046 -0.0161 -0.0077 -0.0039 106. H11 (S) 0.0002 -0.0049 -0.0017 0.0002 -0.0006 -0.0060 -0.0024 -0.0016 107. H11 (px) -0.0002 0.0001 -0.0002 0.0003 0.0004 -0.0003 -0.0008 0.0003 108. H11 (py) 0.0001 -0.0003 0.0003 0.0003 0.0008 -0.0009 -0.0008 -0.0009 109. H11 (pz) 0.0000 0.0003 0.0001 0.0002 -0.0000 0.0009 0.0006 0.0007 110. H12 (S) 0.0017 0.0005 -0.0010 -0.0000 -0.0753 0.1545 0.0653 -0.0581 111. H12 (S) 0.0010 0.0000 -0.0009 -0.0001 -0.0103 0.0250 0.0054 -0.0158 112. H12 (px) -0.0000 0.0000 0.0000 0.0000 -0.0021 0.0024 0.0006 0.0066 113. H12 (py) 0.0000 -0.0000 -0.0000 0.0000 -0.0119 0.0176 0.0092 -0.0046 114. H12 (pz) -0.0000 -0.0000 -0.0000 0.0001 0.0005 -0.0010 -0.0011 0.0029 115. H13 (S) 0.0043 -0.0082 -0.0096 -0.0121 -0.0012 0.0024 0.0066 -0.0009 116. H13 (S) 0.0009 -0.0035 -0.0052 -0.0047 0.0002 -0.0001 0.0022 0.0000 117. H13 (px) 0.0002 -0.0001 0.0001 0.0000 -0.0001 0.0000 0.0008 -0.0002 118. H13 (py) -0.0005 0.0004 0.0001 0.0006 -0.0001 0.0001 -0.0003 -0.0004 119. H13 (pz) -0.0001 -0.0000 0.0000 -0.0006 -0.0001 0.0004 -0.0002 -0.0005 120. H14 (S) 0.0006 0.0004 0.0017 0.0016 0.0077 -0.0290 -0.0054 0.0345 121. H14 (S) 0.0002 0.0006 0.0015 0.0017 0.0067 -0.0148 -0.0060 0.0263 122. H14 (px) 0.0000 -0.0000 -0.0000 -0.0000 -0.0013 0.0025 0.0026 -0.0040 123. H14 (py) -0.0000 -0.0000 -0.0000 -0.0001 0.0005 -0.0019 -0.0016 0.0028 124. H14 (pz) -0.0000 0.0000 0.0001 0.0000 -0.0005 0.0003 0.0011 -0.0033 125. H15 (S) -0.0015 0.0003 -0.0008 0.0002 -0.0096 0.0231 0.0541 -0.0309 126. H15 (S) 0.0000 0.0004 0.0000 -0.0004 -0.0065 0.0162 0.0327 -0.0244 127. H15 (px) -0.0000 -0.0000 0.0001 0.0001 -0.0001 0.0001 0.0006 -0.0006 128. H15 (py) 0.0001 0.0000 0.0001 0.0002 0.0002 -0.0004 -0.0004 -0.0002 129. H15 (pz) 0.0001 -0.0000 0.0000 0.0002 -0.0001 0.0001 0.0013 -0.0001 130. H16 (S) -0.0025 0.0005 0.0006 -0.0016 0.0032 -0.0022 -0.0405 0.0009 131. H16 (S) -0.0025 0.0008 0.0001 -0.0008 0.0030 -0.0057 -0.0228 0.0024 132. H16 (px) 0.0001 0.0001 0.0001 0.0001 -0.0003 -0.0000 0.0001 0.0005 133. H16 (py) 0.0001 0.0000 0.0001 0.0002 -0.0000 0.0007 0.0010 -0.0013 134. H16 (pz) 0.0001 -0.0001 0.0001 0.0001 0.0003 -0.0005 -0.0025 0.0007 135. O17 (S) -0.0009 -0.0008 0.0018 -0.0002 0.0050 -0.0064 0.0329 -0.0325 136. O17 (S) 0.0012 0.0008 -0.0020 0.0002 -0.0054 0.0021 -0.0516 0.0709 137. O17 (S) 0.0011 0.0003 -0.0007 0.0009 0.0003 -0.0147 -0.0684 0.0600 138. O17 (px) 0.0026 -0.0010 -0.0034 -0.0009 0.0531 -0.1144 -0.0906 -0.2762 139. O17 (py) 0.0033 0.0023 -0.0059 0.0059 -0.0051 0.0141 0.0341 0.0175 140. O17 (pz) -0.0005 -0.0010 -0.0002 -0.0028 -0.0283 0.0674 0.0365 0.1537 141. O17 (px) 0.0009 -0.0007 -0.0011 -0.0010 0.0272 -0.0579 -0.0447 -0.1480 142. O17 (py) 0.0020 0.0006 -0.0025 0.0042 -0.0100 0.0207 0.0335 0.0393 143. O17 (pz) -0.0001 -0.0005 -0.0001 -0.0013 -0.0197 0.0429 0.0231 0.0801 144. O17 (d5) -0.0001 -0.0001 0.0001 -0.0000 0.0011 -0.0013 -0.0014 0.0024 145. O17 (d2) 0.0000 0.0000 -0.0001 -0.0001 0.0044 -0.0069 -0.0038 -0.0097 146. O17 (d3) 0.0000 0.0000 -0.0002 -0.0001 -0.0007 0.0015 0.0017 0.0033 147. O17 (d4) -0.0001 -0.0003 0.0004 -0.0001 -0.0033 0.0053 0.0031 0.0030 148. O17 (d1) 0.0001 -0.0000 -0.0001 -0.0002 0.0007 -0.0020 -0.0031 -0.0059 149. O18 (S) 0.0010 -0.0004 -0.0010 0.0019 0.0009 -0.0029 -0.0020 -0.0064 150. O18 (S) -0.0008 0.0004 0.0010 -0.0019 -0.0030 0.0037 0.0080 0.0112 151. O18 (S) 0.0010 -0.0002 -0.0006 -0.0006 0.0019 -0.0021 0.0106 0.0166 152. O18 (px) 0.0056 -0.0006 -0.0060 0.0014 0.0062 -0.0274 -0.0028 -0.0406 153. O18 (py) -0.0032 0.0041 -0.0016 -0.0012 0.0093 -0.0271 -0.0254 -0.0553 154. O18 (pz) -0.0008 -0.0038 0.0040 -0.0096 -0.0015 0.0070 0.0083 0.0125 155. O18 (px) 0.0029 0.0000 -0.0032 0.0001 0.0050 -0.0183 -0.0041 -0.0278 156. O18 (py) -0.0015 0.0016 -0.0008 -0.0005 0.0076 -0.0208 -0.0187 -0.0481 157. O18 (pz) 0.0002 -0.0026 0.0026 -0.0052 -0.0008 0.0035 0.0052 0.0086 158. O18 (d5) 0.0001 -0.0002 -0.0001 -0.0003 0.0001 -0.0003 0.0002 -0.0004 159. O18 (d2) 0.0002 0.0001 -0.0002 0.0005 0.0004 -0.0010 -0.0003 -0.0009 160. O18 (d3) -0.0001 0.0002 -0.0000 -0.0001 0.0001 -0.0005 -0.0005 -0.0009 161. O18 (d4) -0.0002 0.0001 0.0002 -0.0001 -0.0003 0.0011 0.0001 0.0015 162. O18 (d1) 0.0002 -0.0003 0.0001 0.0002 -0.0002 0.0007 0.0006 0.0013 AO 33 34 35 36 37 38 39 40 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0077 -0.0032 0.0137 0.0186 -0.0005 0.0005 -0.0018 0.0008 2. C 1 (S) -0.0255 0.0037 -0.0285 -0.0297 0.0017 -0.0013 0.0044 -0.0024 3. C 1 (S) -0.0626 -0.0001 -0.0283 -0.0370 0.0048 -0.0025 0.0050 -0.0017 4. C 1 (px) 0.0265 -0.0211 0.0175 0.0005 -0.0154 0.0015 -0.0020 0.0042 5. C 1 (py) 0.0181 -0.0165 0.0283 0.0051 -0.0154 0.0033 -0.0081 0.0054 6. C 1 (pz) -0.0027 -0.0165 -0.0034 0.0073 -0.0129 -0.0046 0.0036 0.0002 7. C 1 (px) 0.0203 -0.0101 0.0049 0.0124 -0.0080 0.0004 -0.0005 0.0006 8. C 1 (py) -0.0072 -0.0184 0.0043 -0.0037 -0.0040 -0.0017 -0.0018 -0.0019 9. C 1 (pz) -0.0027 -0.0269 -0.0057 -0.0014 -0.0122 -0.0034 0.0025 -0.0013 10. C 1 (d5) -0.0008 -0.0029 0.0045 0.0006 -0.0008 -0.0003 0.0002 0.0004 11. C 1 (d2) -0.0027 0.0053 -0.0055 -0.0016 0.0010 0.0013 -0.0005 -0.0001 12. C 1 (d3) -0.0024 0.0033 -0.0043 -0.0010 -0.0010 0.0018 -0.0008 0.0004 13. C 1 (d4) 0.0025 -0.0087 0.0022 0.0037 -0.0048 0.0004 -0.0022 -0.0006 14. C 1 (d1) 0.0017 0.0044 -0.0022 -0.0004 0.0036 -0.0004 -0.0000 -0.0010 15. C 2 (S) 0.0020 0.0041 0.0037 0.0104 0.0005 -0.0002 -0.0004 -0.0007 16. C 2 (S) -0.0145 -0.0172 -0.0039 -0.0058 -0.0080 -0.0004 -0.0002 0.0011 17. C 2 (S) 0.0304 -0.0003 0.0046 0.0154 -0.0129 0.0046 -0.0018 0.0047 18. C 2 (px) 0.0099 0.0133 0.0052 -0.0081 0.0166 0.0022 -0.0000 0.0004 19. C 2 (py) 0.0128 0.0108 0.0005 -0.0013 0.0227 -0.0009 0.0005 -0.0028 20. C 2 (pz) -0.0157 -0.0223 0.0042 0.0071 -0.0108 -0.0005 -0.0006 -0.0017 21. C 2 (px) -0.0050 0.0075 0.0027 -0.0082 0.0079 0.0015 -0.0011 0.0010 22. C 2 (py) -0.0100 -0.0188 -0.0043 -0.0081 0.0032 -0.0023 0.0010 -0.0026 23. C 2 (pz) -0.0248 -0.0143 -0.0018 -0.0046 -0.0031 -0.0009 -0.0008 -0.0021 24. C 2 (d5) -0.0013 -0.0004 0.0004 -0.0000 -0.0005 0.0001 -0.0002 0.0001 25. C 2 (d2) -0.0018 -0.0001 -0.0006 -0.0002 0.0001 -0.0001 0.0001 -0.0001 26. C 2 (d3) -0.0008 -0.0004 -0.0003 -0.0010 -0.0000 -0.0000 -0.0001 -0.0000 27. C 2 (d4) 0.0001 -0.0010 0.0010 -0.0001 -0.0004 0.0001 -0.0001 0.0002 28. C 2 (d1) 0.0014 0.0032 0.0004 0.0010 0.0017 0.0002 0.0000 -0.0000 29. C 3 (S) -0.0005 -0.0030 0.0110 -0.0168 0.0009 0.0009 0.0009 0.0017 30. C 3 (S) -0.0015 0.0033 -0.0180 0.0141 0.0074 -0.0020 -0.0024 -0.0026 31. C 3 (S) 0.0368 -0.0254 -0.0193 0.0301 -0.0137 0.0002 0.0004 -0.0028 32. C 3 (px) -0.0079 0.0493 0.1101 0.0022 0.0305 -0.0043 -0.0230 0.0040 33. C 3 (py) 0.4308 0.0048 0.0104 0.1685 -0.0207 0.0092 0.0035 0.0013 34. C 3 (pz) 0.0048 0.3960 0.0243 -0.0160 0.1478 0.0099 0.0076 0.0132 35. C 3 (px) 0.0104 0.0243 0.0463 0.0044 0.0137 -0.0021 -0.0048 0.0025 36. C 3 (py) 0.1685 -0.0160 0.0044 0.0718 -0.0157 0.0028 0.0003 -0.0002 37. C 3 (pz) -0.0207 0.1478 0.0137 -0.0157 0.0623 0.0010 0.0022 0.0042 38. C 3 (d5) 0.0092 0.0099 -0.0021 0.0028 0.0010 0.0024 0.0002 0.0004 39. C 3 (d2) 0.0035 0.0076 -0.0048 0.0003 0.0022 0.0002 0.0035 0.0000 40. C 3 (d3) 0.0013 0.0132 0.0025 -0.0002 0.0042 0.0004 0.0000 0.0011 41. C 3 (d4) 0.0137 -0.0125 0.0075 0.0065 -0.0040 -0.0013 -0.0013 0.0003 42. C 3 (d1) -0.0036 0.0051 0.0010 -0.0004 0.0023 0.0002 -0.0003 -0.0004 43. C 4 (S) 0.0043 -0.0013 -0.0010 0.0061 -0.0025 0.0003 -0.0002 -0.0005 44. C 4 (S) -0.0103 0.0006 0.0022 -0.0078 0.0015 -0.0001 0.0008 0.0009 45. C 4 (S) -0.0165 0.0192 0.0012 -0.0111 0.0069 0.0008 0.0021 0.0021 46. C 4 (px) 0.0033 -0.0058 -0.0097 0.0057 -0.0028 -0.0021 -0.0001 -0.0014 47. C 4 (py) 0.0140 -0.0059 -0.0076 0.0017 0.0033 0.0007 -0.0007 -0.0014 48. C 4 (pz) 0.0001 -0.0116 -0.0031 -0.0043 -0.0045 -0.0008 -0.0004 -0.0002 49. C 4 (px) -0.0124 -0.0025 -0.0042 -0.0034 0.0028 -0.0023 -0.0008 -0.0012 50. C 4 (py) 0.0068 -0.0065 -0.0027 0.0020 -0.0004 0.0009 -0.0007 -0.0014 51. C 4 (pz) 0.0016 -0.0072 -0.0026 -0.0011 -0.0031 -0.0003 -0.0011 -0.0003 52. C 4 (d5) 0.0004 -0.0009 -0.0005 0.0004 -0.0002 -0.0001 0.0000 0.0002 53. C 4 (d2) -0.0001 -0.0017 -0.0010 0.0007 -0.0013 -0.0001 0.0000 -0.0001 54. C 4 (d3) -0.0010 0.0009 0.0006 -0.0010 0.0013 -0.0001 0.0000 0.0000 55. C 4 (d4) 0.0010 -0.0001 -0.0009 0.0002 -0.0003 0.0001 -0.0000 0.0002 56. C 4 (d1) 0.0006 0.0017 0.0007 -0.0001 0.0013 -0.0000 0.0001 -0.0002 57. C 5 (S) -0.0299 0.0360 0.0078 -0.0077 0.0103 0.0007 -0.0064 0.0036 58. C 5 (S) 0.0630 -0.0832 -0.0196 0.0262 -0.0348 -0.0016 0.0103 -0.0062 59. C 5 (S) 0.0566 -0.0516 -0.0103 0.0159 -0.0159 -0.0037 0.0106 -0.0034 60. C 5 (px) 0.1177 -0.1452 -0.0372 0.0473 -0.0595 0.0045 0.0094 -0.0100 61. C 5 (py) -0.0649 0.0867 0.0302 -0.0362 0.0518 -0.0059 -0.0107 -0.0043 62. C 5 (pz) 0.0775 -0.0935 -0.0554 0.0398 -0.0276 -0.0141 -0.0039 -0.0021 63. C 5 (px) 0.0484 -0.0461 -0.0177 0.0149 -0.0171 0.0020 0.0045 -0.0034 64. C 5 (py) -0.0025 0.0480 0.0090 -0.0071 0.0220 0.0001 -0.0052 -0.0013 65. C 5 (pz) 0.0427 -0.0402 -0.0197 0.0184 -0.0112 -0.0066 0.0011 -0.0002 66. C 5 (d5) 0.0070 0.0111 -0.0003 0.0022 0.0034 0.0006 0.0005 0.0006 67. C 5 (d2) 0.0121 -0.0001 -0.0014 0.0052 -0.0017 0.0007 0.0008 -0.0000 68. C 5 (d3) 0.0042 0.0038 0.0042 0.0017 0.0006 0.0003 -0.0001 0.0005 69. C 5 (d4) 0.0117 -0.0018 0.0009 0.0051 -0.0005 -0.0002 -0.0005 0.0002 70. C 5 (d1) 0.0028 0.0102 0.0036 -0.0001 0.0043 0.0004 0.0002 0.0002 71. C 6 (S) 0.0094 -0.0032 -0.0012 0.0081 -0.0051 -0.0002 -0.0001 0.0007 72. C 6 (S) -0.0200 0.0122 0.0025 -0.0160 0.0125 -0.0006 0.0006 -0.0022 73. C 6 (S) -0.0632 -0.0117 0.0056 -0.0254 0.0060 -0.0027 -0.0008 -0.0042 74. C 6 (px) -0.0038 0.0058 0.0110 -0.0031 0.0189 -0.0015 0.0011 0.0010 75. C 6 (py) 0.0348 -0.0238 -0.0182 0.0242 -0.0253 0.0005 -0.0009 0.0071 76. C 6 (pz) -0.0240 0.0075 0.0160 -0.0092 0.0001 -0.0001 0.0007 -0.0037 77. C 6 (px) 0.0036 -0.0010 0.0030 0.0021 0.0044 0.0008 -0.0012 -0.0002 78. C 6 (py) 0.0306 -0.0146 -0.0082 0.0160 -0.0120 -0.0004 -0.0006 0.0032 79. C 6 (pz) -0.0363 -0.0028 0.0079 -0.0128 0.0006 -0.0006 -0.0015 -0.0027 80. C 6 (d5) -0.0005 -0.0008 -0.0006 -0.0004 0.0004 -0.0004 -0.0002 0.0001 81. C 6 (d2) 0.0024 -0.0026 -0.0003 0.0014 -0.0023 0.0004 0.0003 -0.0000 82. C 6 (d3) -0.0039 0.0049 0.0020 -0.0019 0.0017 0.0005 0.0000 0.0006 83. C 6 (d4) -0.0031 0.0027 -0.0006 -0.0008 0.0012 -0.0004 -0.0007 0.0004 84. C 6 (d1) -0.0041 0.0067 0.0029 -0.0021 0.0031 -0.0001 0.0001 0.0001 85. H 7 (S) 0.0126 0.0133 0.0027 -0.0060 0.0231 0.0007 0.0005 -0.0010 86. H 7 (S) 0.0120 0.0226 0.0008 0.0019 0.0154 0.0006 0.0009 -0.0009 87. H 7 (px) -0.0002 0.0003 -0.0002 0.0002 -0.0006 0.0001 0.0000 0.0000 88. H 7 (py) 0.0000 -0.0004 0.0003 0.0007 -0.0005 -0.0001 -0.0000 -0.0001 89. H 7 (pz) -0.0001 -0.0013 0.0004 0.0004 -0.0005 -0.0000 -0.0001 -0.0001 90. H 8 (S) -0.0036 -0.0017 0.0033 -0.0105 0.0032 0.0005 -0.0001 0.0013 91. H 8 (S) -0.0016 0.0019 0.0013 -0.0051 0.0048 -0.0003 -0.0003 0.0010 92. H 8 (px) -0.0001 -0.0007 -0.0001 -0.0003 -0.0003 -0.0000 0.0000 -0.0000 93. H 8 (py) 0.0002 -0.0003 -0.0003 0.0001 0.0001 -0.0000 -0.0000 -0.0001 94. H 8 (pz) 0.0008 -0.0000 -0.0003 0.0007 -0.0002 -0.0000 -0.0000 -0.0000 95. H 9 (S) 0.1555 0.3223 0.0179 0.0536 0.1094 0.0145 0.0034 0.0109 96. H 9 (S) 0.0700 0.1399 0.0088 0.0208 0.0407 0.0103 0.0007 0.0064 97. H 9 (px) -0.0020 -0.0012 0.0024 -0.0005 -0.0002 -0.0001 -0.0006 0.0000 98. H 9 (py) 0.0092 -0.0090 -0.0000 0.0036 -0.0042 0.0001 0.0001 -0.0001 99. H 9 (pz) -0.0100 -0.0121 -0.0005 -0.0041 -0.0044 -0.0003 0.0000 -0.0003 100. H10 (S) -0.0252 0.0113 -0.0061 -0.0058 0.0147 -0.0125 -0.0070 0.0020 101. H10 (S) -0.0278 0.0120 0.0009 -0.0093 0.0114 -0.0049 -0.0066 0.0014 102. H10 (px) 0.0033 -0.0034 -0.0018 0.0016 -0.0011 -0.0006 0.0001 -0.0002 103. H10 (py) -0.0035 0.0015 0.0007 -0.0016 0.0012 -0.0002 -0.0003 -0.0002 104. H10 (pz) 0.0023 -0.0033 -0.0007 0.0010 -0.0012 0.0000 -0.0001 -0.0001 105. H11 (S) -0.0197 -0.0196 0.0031 0.0051 -0.0156 0.0001 -0.0008 0.0003 106. H11 (S) -0.0049 -0.0070 0.0041 0.0027 -0.0044 -0.0006 0.0003 -0.0001 107. H11 (px) -0.0008 -0.0017 0.0003 -0.0005 -0.0001 -0.0001 0.0000 -0.0001 108. H11 (py) -0.0012 -0.0018 -0.0005 -0.0005 -0.0003 -0.0000 -0.0000 -0.0001 109. H11 (pz) 0.0016 0.0022 -0.0002 0.0000 0.0012 0.0001 -0.0000 -0.0001 110. H12 (S) -0.3568 0.0236 -0.0372 -0.1335 0.0300 -0.0074 0.0004 -0.0040 111. H12 (S) -0.1326 0.0001 -0.0120 -0.0493 0.0084 -0.0034 -0.0005 -0.0026 112. H12 (px) -0.0041 0.0030 0.0017 -0.0014 0.0016 -0.0001 -0.0005 0.0001 113. H12 (py) -0.0145 0.0035 -0.0023 -0.0051 0.0022 -0.0002 0.0001 -0.0000 114. H12 (pz) 0.0037 0.0119 0.0013 0.0010 0.0041 0.0004 0.0001 0.0004 115. H13 (S) 0.0052 0.0009 -0.0041 0.0001 0.0042 0.0005 -0.0002 -0.0012 116. H13 (S) 0.0025 0.0005 -0.0003 0.0009 0.0011 -0.0001 -0.0002 -0.0009 117. H13 (px) 0.0003 -0.0001 -0.0003 0.0003 -0.0002 -0.0000 -0.0000 -0.0001 118. H13 (py) -0.0003 -0.0003 0.0001 0.0000 -0.0003 -0.0000 -0.0000 -0.0000 119. H13 (pz) 0.0001 -0.0003 -0.0004 -0.0003 0.0002 -0.0000 -0.0000 -0.0000 120. H14 (S) 0.0092 0.0354 0.0244 0.0024 -0.0042 0.0119 0.0115 0.0041 121. H14 (S) 0.0233 0.0504 0.0144 0.0065 0.0092 0.0073 0.0035 0.0038 122. H14 (px) 0.0030 -0.0045 -0.0007 0.0012 -0.0023 0.0004 0.0006 -0.0002 123. H14 (py) -0.0028 0.0016 0.0014 -0.0014 0.0006 0.0002 0.0003 -0.0000 124. H14 (pz) 0.0012 -0.0029 -0.0010 0.0007 -0.0018 0.0002 0.0006 0.0000 125. H15 (S) 0.0293 -0.0254 -0.0240 0.0142 -0.0255 0.0014 -0.0006 0.0018 126. H15 (S) 0.0240 -0.0260 -0.0152 0.0129 -0.0193 0.0013 -0.0002 0.0001 127. H15 (px) 0.0005 0.0001 -0.0007 0.0000 -0.0001 0.0000 0.0000 0.0002 128. H15 (py) 0.0012 -0.0006 0.0003 0.0008 -0.0003 0.0000 0.0001 0.0001 129. H15 (pz) -0.0001 0.0004 -0.0001 -0.0001 -0.0004 0.0001 0.0000 -0.0000 130. H16 (S) -0.0070 0.0103 -0.0014 -0.0096 0.0228 -0.0023 -0.0009 0.0012 131. H16 (S) -0.0079 0.0072 0.0002 -0.0057 0.0111 -0.0017 -0.0015 0.0012 132. H16 (px) -0.0005 0.0004 0.0004 0.0001 -0.0001 0.0000 -0.0001 0.0000 133. H16 (py) 0.0013 -0.0013 -0.0004 0.0007 -0.0007 -0.0001 0.0001 0.0002 134. H16 (pz) -0.0009 0.0014 0.0005 -0.0009 0.0015 0.0000 0.0001 -0.0000 135. O17 (S) -0.0057 0.0166 -0.0061 0.0073 -0.0001 0.0016 0.0080 -0.0012 136. O17 (S) 0.0132 -0.0384 0.0210 -0.0075 -0.0076 -0.0032 -0.0162 0.0022 137. O17 (S) 0.0155 -0.0197 0.0186 -0.0107 -0.0020 -0.0016 -0.0181 0.0036 138. O17 (px) -0.0169 0.1464 -0.0571 -0.0373 0.0569 -0.0019 0.0360 0.0046 139. O17 (py) 0.0017 -0.0074 -0.0407 0.0144 0.0100 -0.0021 0.0003 -0.0155 140. O17 (pz) 0.0087 -0.0753 0.0928 0.0143 0.0073 -0.0312 0.0095 -0.0019 141. O17 (px) 0.0113 0.0614 -0.0221 -0.0122 0.0239 -0.0027 0.0210 0.0029 142. O17 (py) -0.0059 -0.0164 -0.0179 0.0102 0.0022 -0.0016 -0.0023 -0.0104 143. O17 (pz) 0.0010 -0.0547 0.0563 0.0068 0.0047 -0.0214 0.0086 -0.0017 144. O17 (d5) 0.0016 0.0063 0.0028 0.0003 0.0025 -0.0002 0.0004 0.0005 145. O17 (d2) -0.0001 -0.0013 -0.0030 -0.0006 -0.0011 0.0002 0.0007 -0.0000 146. O17 (d3) 0.0047 -0.0016 0.0017 0.0024 -0.0001 -0.0007 0.0004 -0.0002 147. O17 (d4) 0.0016 -0.0052 0.0017 0.0009 -0.0022 -0.0000 -0.0005 0.0002 148. O17 (d1) -0.0095 0.0024 -0.0015 -0.0048 0.0014 -0.0004 0.0007 0.0001 149. O18 (S) -0.0015 0.0032 -0.0019 -0.0011 0.0008 0.0003 0.0003 0.0001 150. O18 (S) 0.0020 -0.0065 0.0077 0.0063 -0.0025 -0.0006 -0.0008 -0.0001 151. O18 (S) 0.0043 -0.0074 0.0111 0.0144 -0.0018 -0.0020 -0.0006 -0.0011 152. O18 (px) -0.0097 0.0239 -0.0179 0.0183 0.0014 0.0021 -0.0012 -0.0016 153. O18 (py) -0.0049 0.0243 -0.0025 -0.0102 0.0147 -0.0031 0.0026 -0.0025 154. O18 (pz) 0.0021 0.0040 -0.0272 -0.0086 -0.0154 0.0060 -0.0059 -0.0007 155. O18 (px) -0.0093 0.0194 -0.0139 0.0078 0.0018 0.0023 -0.0011 -0.0007 156. O18 (py) -0.0032 0.0221 -0.0044 -0.0070 0.0118 -0.0019 0.0029 -0.0016 157. O18 (pz) -0.0001 0.0108 -0.0193 -0.0049 -0.0071 0.0048 -0.0046 -0.0006 158. O18 (d5) -0.0000 0.0001 -0.0007 0.0003 -0.0006 0.0001 -0.0001 0.0000 159. O18 (d2) -0.0003 0.0004 0.0005 0.0009 0.0006 -0.0001 0.0001 -0.0001 160. O18 (d3) -0.0000 0.0006 0.0001 -0.0002 0.0001 0.0001 -0.0000 0.0001 161. O18 (d4) 0.0000 -0.0006 0.0003 -0.0009 0.0001 -0.0000 -0.0000 0.0000 162. O18 (d1) 0.0001 -0.0006 -0.0003 0.0003 -0.0001 -0.0000 0.0000 -0.0001 AO 41 42 43 44 45 46 47 48 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0020 -0.0007 -0.0024 0.0051 -0.0002 0.0087 -0.0088 -0.0014 2. C 1 (S) -0.0053 0.0038 0.0035 -0.0094 -0.0080 -0.0222 0.0252 0.0054 3. C 1 (S) -0.0067 0.0018 0.0132 -0.0289 -0.0240 -0.0393 0.0303 0.0211 4. C 1 (px) 0.0063 -0.0111 -0.0047 0.0096 0.0508 0.0129 -0.0130 -0.0050 5. C 1 (py) 0.0044 -0.0092 0.0058 -0.0140 -0.0277 -0.0262 0.0200 0.0042 6. C 1 (pz) 0.0017 0.0003 0.0039 -0.0089 -0.0126 -0.0271 0.0260 -0.0025 7. C 1 (px) 0.0026 -0.0015 -0.0063 0.0159 0.0134 0.0051 -0.0085 0.0123 8. C 1 (py) 0.0018 0.0032 0.0062 -0.0085 -0.0067 -0.0172 -0.0046 0.0160 9. C 1 (pz) 0.0013 0.0005 -0.0015 0.0034 0.0117 0.0039 0.0060 -0.0018 10. C 1 (d5) 0.0006 -0.0009 0.0015 -0.0032 -0.0048 -0.0085 0.0062 -0.0033 11. C 1 (d2) -0.0014 0.0004 0.0003 0.0001 0.0014 -0.0013 0.0001 -0.0009 12. C 1 (d3) -0.0016 -0.0004 0.0011 -0.0025 -0.0026 -0.0041 0.0008 -0.0026 13. C 1 (d4) 0.0005 0.0012 -0.0006 0.0026 0.0017 0.0045 -0.0020 0.0016 14. C 1 (d1) 0.0001 0.0020 0.0010 -0.0021 -0.0009 -0.0070 0.0041 -0.0020 15. C 2 (S) 0.0006 0.0009 0.0105 -0.0186 0.0024 -0.0526 0.0253 -0.0184 16. C 2 (S) -0.0008 -0.0017 -0.0176 0.0240 0.0242 0.1121 -0.0584 0.0388 17. C 2 (S) -0.0000 -0.0053 -0.0042 0.0308 0.0049 0.0942 -0.0223 0.0392 18. C 2 (px) 0.0010 -0.0012 0.0520 -0.1107 -0.0892 -0.2450 0.1080 -0.0874 19. C 2 (py) 0.0019 0.0033 -0.0194 0.0374 0.0489 0.0934 -0.0405 0.0412 20. C 2 (pz) 0.0009 0.0021 0.0206 -0.0459 -0.0182 -0.0902 0.0441 -0.0337 21. C 2 (px) -0.0000 -0.0033 0.0167 -0.0487 -0.0353 -0.1098 0.0469 -0.0597 22. C 2 (py) 0.0011 0.0019 -0.0042 0.0104 0.0225 0.0360 -0.0206 0.0155 23. C 2 (pz) -0.0002 0.0033 0.0074 -0.0240 -0.0060 -0.0562 0.0036 -0.0090 24. C 2 (d5) -0.0000 -0.0001 0.0028 -0.0044 -0.0027 0.0007 0.0005 -0.0100 25. C 2 (d2) -0.0002 0.0002 -0.0041 0.0069 0.0055 0.0090 -0.0053 -0.0096 26. C 2 (d3) -0.0001 0.0002 0.0013 -0.0022 -0.0023 -0.0052 -0.0047 0.0063 27. C 2 (d4) 0.0002 -0.0002 -0.0044 0.0072 0.0071 0.0002 -0.0127 0.0071 28. C 2 (d1) -0.0000 0.0004 0.0051 -0.0080 -0.0036 -0.0068 -0.0110 -0.0055 29. C 3 (S) -0.0032 0.0006 -0.0017 0.0031 0.0044 -0.0019 -0.0046 -0.0013 30. C 3 (S) 0.0035 0.0007 0.0020 -0.0072 -0.0060 0.0026 0.0122 0.0050 31. C 3 (S) 0.0018 0.0013 0.0065 -0.0076 -0.0097 0.0238 0.0061 -0.0088 32. C 3 (px) 0.0184 0.0089 -0.0023 0.0063 -0.0011 -0.0077 -0.0087 -0.0095 33. C 3 (py) 0.0137 -0.0036 0.0043 -0.0103 -0.0165 0.0033 0.0140 0.0001 34. C 3 (pz) -0.0125 0.0051 -0.0013 0.0006 0.0192 -0.0058 -0.0059 -0.0116 35. C 3 (px) 0.0075 0.0010 -0.0010 0.0022 0.0012 -0.0097 -0.0076 -0.0031 36. C 3 (py) 0.0065 -0.0004 0.0061 -0.0078 -0.0111 0.0057 0.0017 -0.0043 37. C 3 (pz) -0.0040 0.0023 -0.0025 0.0015 0.0069 -0.0028 0.0033 -0.0045 38. C 3 (d5) -0.0013 0.0002 0.0003 -0.0001 0.0008 -0.0021 0.0007 -0.0008 39. C 3 (d2) -0.0013 -0.0003 -0.0002 0.0008 0.0021 -0.0001 -0.0007 -0.0004 40. C 3 (d3) 0.0003 -0.0004 -0.0005 0.0009 0.0021 -0.0014 -0.0014 -0.0002 41. C 3 (d4) 0.0039 -0.0003 -0.0002 0.0005 0.0004 -0.0016 -0.0007 -0.0007 42. C 3 (d1) -0.0003 0.0021 -0.0001 0.0006 0.0002 -0.0012 -0.0015 -0.0001 43. C 4 (S) -0.0002 -0.0001 2.0574 -0.0834 -0.1369 0.0010 0.0018 0.0021 44. C 4 (S) 0.0005 0.0006 -0.0834 0.2989 0.1821 -0.0025 -0.0009 -0.0056 45. C 4 (S) 0.0004 0.0002 -0.1369 0.1821 0.1367 0.0118 -0.0594 -0.0153 46. C 4 (px) -0.0016 -0.0012 0.0010 -0.0025 0.0118 0.3826 0.0104 -0.0054 47. C 4 (py) -0.0007 -0.0015 0.0018 -0.0009 -0.0594 0.0104 0.3941 0.0006 48. C 4 (pz) -0.0007 -0.0001 0.0021 -0.0056 -0.0153 -0.0054 0.0006 0.3956 49. C 4 (px) -0.0008 -0.0009 -0.0034 -0.0007 0.0071 0.1578 0.0016 -0.0001 50. C 4 (py) -0.0012 -0.0000 0.0125 -0.0071 -0.0385 -0.0028 0.1842 0.0026 51. C 4 (pz) -0.0010 -0.0008 0.0021 -0.0003 -0.0070 0.0096 0.0148 0.1530 52. C 4 (d5) 0.0005 0.0001 0.0010 -0.0015 0.0002 -0.0088 0.0004 0.0030 53. C 4 (d2) -0.0000 0.0002 -0.0032 0.0025 0.0040 0.0094 -0.0115 -0.0097 54. C 4 (d3) 0.0001 0.0001 -0.0016 0.0012 0.0026 -0.0106 -0.0120 -0.0005 55. C 4 (d4) 0.0002 0.0002 -0.0011 0.0004 0.0014 0.0038 -0.0086 0.0102 56. C 4 (d1) -0.0002 0.0001 0.0004 -0.0005 -0.0006 -0.0091 0.0021 -0.0101 57. C 5 (S) -0.0030 0.0052 -0.0026 0.0024 0.0132 -0.0055 -0.0097 -0.0002 58. C 5 (S) 0.0052 -0.0086 0.0033 -0.0083 -0.0168 0.0168 0.0237 -0.0023 59. C 5 (S) 0.0039 -0.0106 0.0091 -0.0161 -0.0186 0.0241 0.0592 -0.0058 60. C 5 (px) -0.0096 -0.0048 0.0041 -0.0104 -0.0185 0.0040 0.0216 0.0118 61. C 5 (py) -0.0126 -0.0031 0.0096 -0.0241 -0.0450 0.0300 0.0447 0.0111 62. C 5 (pz) 0.0062 -0.0105 0.0031 -0.0099 -0.0169 0.0063 0.0004 0.0007 63. C 5 (px) -0.0048 -0.0041 0.0029 -0.0083 -0.0090 -0.0064 0.0212 0.0199 64. C 5 (py) -0.0064 -0.0019 0.0108 -0.0163 -0.0252 0.0235 0.0391 0.0071 65. C 5 (pz) 0.0040 -0.0058 0.0035 -0.0066 -0.0065 -0.0062 -0.0098 0.0176 66. C 5 (d5) -0.0000 0.0001 0.0010 -0.0018 -0.0004 0.0019 0.0036 0.0041 67. C 5 (d2) 0.0001 0.0001 -0.0002 0.0010 0.0007 -0.0009 -0.0018 -0.0014 68. C 5 (d3) 0.0009 0.0005 -0.0018 0.0044 0.0042 -0.0048 -0.0057 -0.0065 69. C 5 (d4) 0.0012 -0.0001 0.0001 -0.0009 -0.0005 0.0017 0.0036 0.0014 70. C 5 (d1) -0.0002 0.0001 -0.0008 0.0020 0.0029 -0.0034 -0.0052 -0.0040 71. C 6 (S) 0.0017 0.0008 0.0111 -0.0193 0.0037 0.0276 0.0391 0.0390 72. C 6 (S) -0.0044 -0.0014 -0.0179 0.0252 0.0251 -0.0556 -0.0844 -0.0828 73. C 6 (S) -0.0042 0.0019 -0.0064 0.0309 0.0195 -0.0529 -0.0645 -0.0750 74. C 6 (px) 0.0046 0.0002 -0.0300 0.0599 0.0777 -0.0620 -0.0951 -0.1000 75. C 6 (py) 0.0107 0.0041 -0.0340 0.0705 0.0667 -0.0882 -0.1087 -0.1241 76. C 6 (pz) -0.0062 -0.0009 -0.0427 0.0948 0.0601 -0.1028 -0.1374 -0.1414 77. C 6 (px) 0.0010 0.0011 -0.0091 0.0272 0.0300 -0.0256 -0.0301 -0.0557 78. C 6 (py) 0.0054 0.0001 -0.0080 0.0250 0.0240 -0.0298 -0.0267 -0.0615 79. C 6 (pz) -0.0037 0.0010 -0.0176 0.0446 0.0231 -0.0589 -0.0565 -0.0702 80. C 6 (d5) 0.0001 -0.0002 -0.0011 0.0016 0.0020 -0.0086 -0.0081 0.0108 81. C 6 (d2) -0.0002 0.0003 -0.0044 0.0077 0.0059 0.0031 -0.0106 -0.0062 82. C 6 (d3) 0.0003 0.0005 -0.0060 0.0103 0.0080 -0.0120 -0.0031 -0.0022 83. C 6 (d4) 0.0002 0.0002 0.0017 -0.0029 0.0001 0.0079 -0.0091 0.0040 84. C 6 (d1) 0.0001 -0.0002 -0.0050 0.0082 0.0054 0.0012 0.0012 -0.0123 85. H 7 (S) 0.0014 0.0017 0.0084 -0.0284 -0.0088 -0.0488 -0.0137 -0.0023 86. H 7 (S) 0.0001 0.0034 0.0030 -0.0075 -0.0002 -0.0367 -0.0227 0.0039 87. H 7 (px) -0.0001 -0.0000 0.0011 -0.0013 -0.0015 -0.0060 0.0017 -0.0012 88. H 7 (py) 0.0000 0.0001 -0.0002 0.0014 0.0008 0.0029 -0.0014 0.0006 89. H 7 (pz) 0.0001 0.0001 0.0007 -0.0012 -0.0007 -0.0023 0.0017 -0.0014 90. H 8 (S) 0.0013 0.0005 -0.0689 0.1356 0.0605 -0.2101 0.0555 0.2771 91. H 8 (S) 0.0014 -0.0003 -0.0039 0.0135 -0.0005 -0.0947 0.0204 0.1284 92. H 8 (px) -0.0000 0.0000 -0.0072 0.0102 0.0055 0.0010 0.0034 0.0116 93. H 8 (py) -0.0001 -0.0001 0.0011 -0.0021 -0.0026 0.0042 0.0110 -0.0051 94. H 8 (pz) -0.0000 -0.0000 0.0096 -0.0135 -0.0072 0.0113 -0.0045 -0.0045 95. H 9 (S) -0.0037 0.0032 0.0009 -0.0053 0.0091 -0.0080 0.0051 -0.0111 96. H 9 (S) -0.0026 0.0004 0.0000 -0.0004 0.0079 -0.0144 0.0004 -0.0038 97. H 9 (px) 0.0004 0.0002 0.0000 -0.0001 -0.0002 -0.0001 0.0002 -0.0012 98. H 9 (py) 0.0005 -0.0003 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0001 99. H 9 (pz) -0.0003 -0.0001 -0.0002 0.0007 0.0003 -0.0001 -0.0012 -0.0002 100. H10 (S) 0.0120 -0.0063 0.0025 -0.0068 -0.0105 0.0115 0.0077 -0.0024 101. H10 (S) 0.0045 -0.0011 0.0003 -0.0039 -0.0031 -0.0001 0.0064 0.0078 102. H10 (px) 0.0005 -0.0007 0.0002 -0.0006 -0.0013 0.0013 0.0010 -0.0005 103. H10 (py) -0.0005 0.0000 -0.0000 -0.0008 -0.0013 0.0010 0.0017 0.0007 104. H10 (pz) -0.0003 0.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0005 0.0004 105. H11 (S) -0.0002 -0.0002 0.0080 -0.0258 -0.0073 -0.0151 0.0192 -0.0427 106. H11 (S) 0.0006 -0.0006 0.0052 -0.0100 -0.0042 -0.0061 0.0262 -0.0494 107. H11 (px) 0.0001 0.0000 0.0011 -0.0024 -0.0024 -0.0069 0.0030 -0.0023 108. H11 (py) -0.0000 0.0001 -0.0004 0.0007 0.0015 0.0025 -0.0019 0.0020 109. H11 (pz) -0.0000 0.0001 0.0003 0.0002 -0.0003 -0.0016 0.0013 -0.0014 110. H12 (S) -0.0162 0.0046 -0.0014 0.0030 0.0082 0.0019 -0.0037 0.0033 111. H12 (S) -0.0070 0.0023 0.0017 -0.0012 -0.0017 0.0046 -0.0022 -0.0002 112. H12 (px) 0.0002 0.0003 -0.0001 0.0002 0.0001 -0.0003 -0.0000 -0.0003 113. H12 (py) -0.0005 0.0000 0.0001 -0.0001 0.0007 -0.0004 0.0000 0.0002 114. H12 (pz) -0.0002 0.0002 0.0000 0.0000 0.0005 -0.0002 -0.0003 -0.0003 115. H13 (S) -0.0015 -0.0016 -0.0701 0.1411 0.0463 0.0707 0.3085 -0.1585 116. H13 (S) -0.0014 -0.0016 -0.0054 0.0180 -0.0069 0.0339 0.1275 -0.0687 117. H13 (px) -0.0001 0.0000 0.0028 -0.0037 -0.0015 0.0100 -0.0037 0.0006 118. H13 (py) -0.0001 0.0000 0.0103 -0.0148 -0.0082 -0.0041 -0.0098 0.0103 119. H13 (pz) -0.0000 -0.0000 -0.0058 0.0078 0.0033 0.0006 0.0100 0.0076 120. H14 (S) 0.0076 0.0056 -0.0096 0.0250 0.0383 -0.0264 -0.0359 -0.0206 121. H14 (S) 0.0023 0.0030 -0.0057 0.0174 0.0240 -0.0282 -0.0331 -0.0127 122. H14 (px) -0.0001 -0.0000 0.0000 0.0002 -0.0000 -0.0001 0.0006 -0.0000 123. H14 (py) 0.0001 0.0000 -0.0002 0.0005 0.0002 0.0002 0.0013 0.0004 124. H14 (pz) 0.0006 -0.0001 -0.0001 0.0003 0.0008 -0.0003 -0.0008 0.0002 125. H15 (S) 0.0008 0.0010 0.0099 -0.0282 -0.0306 0.0310 0.0049 0.0276 126. H15 (S) 0.0002 0.0009 0.0038 -0.0095 -0.0116 0.0379 -0.0033 0.0247 127. H15 (px) 0.0002 0.0000 -0.0011 0.0009 0.0010 -0.0027 -0.0021 -0.0020 128. H15 (py) 0.0003 0.0001 -0.0006 0.0017 0.0024 -0.0021 -0.0043 -0.0032 129. H15 (pz) -0.0002 -0.0000 -0.0010 0.0019 0.0009 -0.0024 -0.0035 -0.0044 130. H16 (S) 0.0036 -0.0009 0.0087 -0.0316 -0.0010 -0.0009 0.0206 0.0452 131. H16 (S) 0.0025 -0.0009 0.0060 -0.0152 -0.0074 -0.0209 0.0277 0.0468 132. H16 (px) 0.0000 0.0000 -0.0002 0.0016 0.0011 -0.0030 -0.0024 -0.0017 133. H16 (py) 0.0004 0.0000 -0.0005 0.0011 0.0016 -0.0022 -0.0039 -0.0028 134. H16 (pz) -0.0001 -0.0000 -0.0005 0.0007 0.0019 -0.0022 -0.0029 -0.0045 135. O17 (S) -0.0074 0.0016 0.0003 -0.0005 0.0002 -0.0005 0.0011 -0.0003 136. O17 (S) 0.0163 -0.0036 -0.0003 0.0013 0.0052 0.0021 -0.0041 -0.0015 137. O17 (S) 0.0165 -0.0052 -0.0046 0.0097 0.0165 0.0045 -0.0102 0.0096 138. O17 (px) -0.0173 -0.0090 -0.0027 0.0039 0.0281 0.0130 -0.0088 0.0044 139. O17 (py) -0.0085 0.0309 0.0021 -0.0022 -0.0184 -0.0055 0.0062 0.0002 140. O17 (pz) 0.0292 0.0023 -0.0027 0.0066 0.0049 0.0115 -0.0100 0.0101 141. O17 (px) -0.0059 -0.0070 -0.0003 0.0025 0.0179 0.0092 -0.0122 0.0040 142. O17 (py) -0.0039 0.0210 -0.0009 0.0025 -0.0085 -0.0020 0.0011 0.0015 143. O17 (pz) 0.0183 0.0011 -0.0016 0.0036 0.0020 0.0084 -0.0073 0.0088 144. O17 (d5) 0.0003 -0.0005 -0.0000 0.0001 0.0008 -0.0001 -0.0003 -0.0003 145. O17 (d2) -0.0007 -0.0003 0.0000 -0.0000 0.0003 -0.0001 0.0002 0.0001 146. O17 (d3) 0.0007 0.0004 0.0001 -0.0001 -0.0004 -0.0002 0.0004 0.0001 147. O17 (d4) 0.0008 -0.0008 -0.0000 0.0001 0.0009 0.0006 -0.0002 -0.0001 148. O17 (d1) -0.0005 -0.0003 -0.0000 0.0003 0.0014 0.0004 -0.0003 0.0003 149. O18 (S) -0.0003 -0.0001 0.0006 -0.0013 0.0019 -0.0030 0.0016 0.0002 150. O18 (S) 0.0006 0.0006 -0.0007 0.0039 -0.0101 0.0065 -0.0044 0.0012 151. O18 (S) 0.0008 0.0032 -0.0024 0.0051 -0.0177 0.0158 -0.0050 -0.0120 152. O18 (px) -0.0054 0.0069 -0.0020 0.0057 -0.0177 0.0079 -0.0043 0.0042 153. O18 (py) 0.0007 0.0032 -0.0014 0.0050 0.0159 0.0108 -0.0022 0.0034 154. O18 (pz) -0.0029 0.0013 -0.0108 0.0228 0.0667 0.0480 -0.0290 0.0098 155. O18 (px) -0.0043 0.0039 -0.0004 0.0025 -0.0093 0.0063 -0.0041 0.0053 156. O18 (py) -0.0003 0.0018 -0.0035 0.0069 0.0150 0.0137 -0.0024 0.0008 157. O18 (pz) -0.0028 0.0018 -0.0075 0.0153 0.0427 0.0355 -0.0224 0.0063 158. O18 (d5) -0.0001 0.0001 -0.0003 0.0005 0.0012 0.0006 -0.0002 0.0001 159. O18 (d2) -0.0000 0.0002 0.0003 -0.0005 -0.0028 -0.0009 0.0005 -0.0001 160. O18 (d3) -0.0000 -0.0001 0.0000 -0.0001 -0.0000 -0.0003 0.0002 0.0002 161. O18 (d4) 0.0001 -0.0001 0.0000 -0.0001 0.0006 0.0001 -0.0000 -0.0001 162. O18 (d1) -0.0000 0.0001 0.0000 0.0000 0.0001 -0.0001 -0.0003 -0.0003 AO 49 50 51 52 53 54 55 56 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0087 -0.0003 0.0003 0.0010 0.0022 0.0002 0.0008 0.0013 2. C 1 (S) -0.0156 0.0091 0.0028 -0.0025 -0.0045 -0.0007 -0.0017 -0.0035 3. C 1 (S) -0.0162 0.0146 0.0077 0.0004 -0.0057 0.0013 -0.0019 -0.0038 4. C 1 (px) 0.0117 -0.0319 0.0054 0.0027 0.0029 -0.0003 -0.0004 0.0038 5. C 1 (py) -0.0211 0.0185 0.0069 -0.0028 -0.0065 0.0000 -0.0005 -0.0061 6. C 1 (pz) -0.0098 0.0246 -0.0002 -0.0016 -0.0049 -0.0001 -0.0024 -0.0034 7. C 1 (px) 0.0034 -0.0016 0.0050 -0.0002 0.0010 -0.0001 0.0013 0.0011 8. C 1 (py) -0.0076 -0.0021 0.0054 0.0008 -0.0001 0.0005 0.0007 -0.0002 9. C 1 (pz) 0.0038 -0.0009 0.0008 -0.0001 -0.0002 -0.0005 -0.0010 -0.0005 10. C 1 (d5) -0.0046 0.0027 -0.0014 0.0004 -0.0001 -0.0003 -0.0006 -0.0000 11. C 1 (d2) 0.0004 0.0006 -0.0000 -0.0001 -0.0002 0.0003 0.0002 0.0002 12. C 1 (d3) -0.0022 0.0013 -0.0006 -0.0003 -0.0002 -0.0000 0.0001 -0.0004 13. C 1 (d4) 0.0021 -0.0010 0.0018 0.0002 0.0002 -0.0003 -0.0005 -0.0003 14. C 1 (d1) -0.0017 0.0017 -0.0013 0.0006 0.0006 0.0001 0.0000 0.0012 15. C 2 (S) -0.0152 0.0067 -0.0075 0.0031 -0.0051 0.0015 -0.0054 0.0043 16. C 2 (S) 0.0455 -0.0273 0.0143 -0.0050 0.0084 -0.0026 0.0089 -0.0075 17. C 2 (S) 0.0259 0.0004 0.0152 -0.0072 0.0036 -0.0040 0.0078 -0.0079 18. C 2 (px) -0.0969 0.0605 -0.0425 0.0013 -0.0104 0.0074 -0.0007 0.0107 19. C 2 (py) 0.0522 -0.0301 0.0089 -0.0022 0.0070 0.0039 0.0130 0.0073 20. C 2 (pz) -0.0298 0.0082 -0.0100 0.0102 0.0092 -0.0050 -0.0073 0.0058 21. C 2 (px) -0.0409 0.0236 -0.0248 0.0009 -0.0052 0.0036 -0.0023 0.0049 22. C 2 (py) 0.0218 -0.0189 0.0027 -0.0001 0.0039 0.0019 0.0055 0.0037 23. C 2 (pz) -0.0168 -0.0049 -0.0038 0.0055 0.0040 -0.0004 -0.0026 0.0032 24. C 2 (d5) -0.0001 -0.0001 -0.0036 0.0002 0.0005 -0.0003 -0.0005 0.0001 25. C 2 (d2) 0.0039 -0.0026 -0.0037 -0.0003 0.0007 -0.0000 -0.0000 0.0001 26. C 2 (d3) -0.0026 -0.0012 0.0020 -0.0002 -0.0006 0.0004 0.0003 -0.0004 27. C 2 (d4) 0.0005 -0.0067 0.0024 0.0001 0.0003 0.0005 0.0006 -0.0001 28. C 2 (d1) -0.0025 -0.0048 -0.0033 0.0001 0.0005 0.0006 0.0005 0.0007 29. C 3 (S) -0.0016 -0.0033 -0.0004 -0.0000 0.0001 0.0002 0.0000 0.0002 30. C 3 (S) 0.0019 0.0050 0.0014 0.0000 0.0001 -0.0001 0.0007 0.0003 31. C 3 (S) 0.0044 0.0042 -0.0037 -0.0010 0.0024 -0.0021 0.0014 -0.0001 32. C 3 (px) -0.0013 -0.0013 -0.0048 -0.0016 -0.0014 0.0010 -0.0008 0.0010 33. C 3 (py) -0.0124 0.0068 0.0016 0.0004 -0.0001 -0.0010 0.0010 0.0006 34. C 3 (pz) -0.0025 -0.0065 -0.0072 -0.0009 -0.0017 0.0009 -0.0001 0.0017 35. C 3 (px) -0.0042 -0.0027 -0.0026 -0.0005 -0.0010 0.0006 -0.0009 0.0007 36. C 3 (py) -0.0034 0.0020 -0.0011 0.0004 0.0007 -0.0010 0.0002 -0.0001 37. C 3 (pz) 0.0028 -0.0004 -0.0031 -0.0002 -0.0013 0.0013 -0.0003 0.0013 38. C 3 (d5) -0.0023 0.0009 -0.0003 -0.0001 -0.0001 -0.0001 0.0001 -0.0000 39. C 3 (d2) -0.0008 -0.0007 -0.0011 0.0000 0.0000 0.0000 -0.0000 0.0001 40. C 3 (d3) -0.0012 -0.0014 -0.0003 0.0002 -0.0001 0.0000 0.0002 -0.0002 41. C 3 (d4) -0.0008 -0.0012 -0.0010 0.0005 -0.0000 0.0001 0.0002 -0.0002 42. C 3 (d1) -0.0009 -0.0000 -0.0008 0.0001 0.0002 0.0001 0.0002 0.0001 43. C 4 (S) -0.0034 0.0125 0.0021 0.0010 -0.0032 -0.0016 -0.0011 0.0004 44. C 4 (S) -0.0007 -0.0071 -0.0003 -0.0015 0.0025 0.0012 0.0004 -0.0005 45. C 4 (S) 0.0071 -0.0385 -0.0070 0.0002 0.0040 0.0026 0.0014 -0.0006 46. C 4 (px) 0.1578 -0.0028 0.0096 -0.0088 0.0094 -0.0106 0.0038 -0.0091 47. C 4 (py) 0.0016 0.1842 0.0148 0.0004 -0.0115 -0.0120 -0.0086 0.0021 48. C 4 (pz) -0.0001 0.0026 0.1530 0.0030 -0.0097 -0.0005 0.0102 -0.0101 49. C 4 (px) 0.0699 -0.0035 0.0055 -0.0032 0.0034 -0.0035 0.0010 -0.0034 50. C 4 (py) -0.0035 0.0909 0.0074 -0.0008 -0.0060 -0.0055 -0.0041 0.0012 51. C 4 (pz) 0.0055 0.0074 0.0618 0.0008 -0.0040 -0.0012 0.0030 -0.0042 52. C 4 (d5) -0.0032 -0.0008 0.0008 0.0011 -0.0001 0.0004 -0.0002 -0.0001 53. C 4 (d2) 0.0034 -0.0060 -0.0040 -0.0001 0.0019 -0.0002 0.0005 0.0002 54. C 4 (d3) -0.0035 -0.0055 -0.0012 0.0004 -0.0002 0.0012 0.0002 0.0003 55. C 4 (d4) 0.0010 -0.0041 0.0030 -0.0002 0.0005 0.0002 0.0015 -0.0002 56. C 4 (d1) -0.0034 0.0012 -0.0042 -0.0001 0.0002 0.0003 -0.0002 0.0011 57. C 5 (S) -0.0059 -0.0130 0.0020 0.0015 0.0005 0.0001 0.0009 -0.0008 58. C 5 (S) 0.0107 0.0180 -0.0031 -0.0035 -0.0010 -0.0014 -0.0028 0.0020 59. C 5 (S) 0.0138 0.0282 -0.0011 -0.0021 -0.0016 -0.0018 -0.0034 0.0023 60. C 5 (px) -0.0056 0.0192 0.0108 -0.0030 0.0001 -0.0007 -0.0032 0.0029 61. C 5 (py) 0.0312 0.0325 0.0201 -0.0083 -0.0014 -0.0010 -0.0062 0.0063 62. C 5 (pz) 0.0168 -0.0132 0.0095 0.0043 0.0014 0.0005 0.0015 -0.0019 63. C 5 (px) -0.0028 0.0122 0.0111 -0.0006 -0.0015 0.0005 -0.0014 0.0013 64. C 5 (py) 0.0154 0.0232 0.0115 -0.0041 -0.0009 -0.0017 -0.0026 0.0024 65. C 5 (pz) 0.0024 -0.0102 0.0087 0.0020 -0.0003 0.0010 0.0014 -0.0010 66. C 5 (d5) 0.0004 0.0012 0.0015 0.0003 -0.0003 -0.0001 0.0001 -0.0004 67. C 5 (d2) -0.0022 -0.0003 -0.0010 -0.0003 0.0003 -0.0003 0.0003 0.0002 68. C 5 (d3) -0.0027 -0.0029 -0.0032 -0.0001 -0.0000 0.0000 -0.0000 0.0001 69. C 5 (d4) 0.0013 0.0008 0.0009 0.0004 -0.0005 0.0000 -0.0001 -0.0004 70. C 5 (d1) -0.0006 -0.0025 -0.0017 0.0000 -0.0002 0.0005 -0.0005 0.0003 71. C 6 (S) 0.0051 0.0099 0.0143 -0.0015 -0.0055 -0.0060 0.0001 -0.0039 72. C 6 (S) -0.0177 -0.0356 -0.0378 0.0026 0.0088 0.0097 -0.0005 0.0066 73. C 6 (S) -0.0137 -0.0222 -0.0333 0.0002 0.0053 0.0071 -0.0019 0.0064 74. C 6 (px) -0.0018 -0.0591 -0.0413 0.0087 -0.0060 0.0118 -0.0096 -0.0011 75. C 6 (py) -0.0551 -0.0625 -0.0617 0.0063 0.0115 0.0031 0.0089 0.0005 76. C 6 (pz) -0.0417 -0.0527 -0.0553 -0.0107 0.0048 0.0016 -0.0039 0.0106 77. C 6 (px) -0.0015 -0.0181 -0.0215 0.0032 -0.0022 0.0044 -0.0045 0.0002 78. C 6 (py) -0.0195 -0.0198 -0.0275 0.0030 0.0049 0.0004 0.0028 0.0002 79. C 6 (pz) -0.0220 -0.0185 -0.0277 -0.0051 0.0019 0.0013 -0.0020 0.0057 80. C 6 (d5) -0.0025 -0.0043 0.0039 0.0006 -0.0004 0.0007 0.0003 -0.0002 81. C 6 (d2) -0.0003 -0.0046 -0.0029 -0.0005 0.0010 -0.0001 0.0005 0.0001 82. C 6 (d3) -0.0053 -0.0019 -0.0017 0.0005 -0.0003 0.0005 -0.0001 -0.0000 83. C 6 (d4) 0.0036 -0.0051 0.0015 0.0003 0.0004 0.0002 0.0007 -0.0006 84. C 6 (d1) 0.0013 0.0005 -0.0046 -0.0004 0.0000 -0.0000 -0.0006 0.0004 85. H 7 (S) -0.0097 -0.0054 -0.0129 -0.0030 0.0019 0.0071 0.0128 0.0074 86. H 7 (S) -0.0106 -0.0081 -0.0046 -0.0002 0.0006 0.0038 0.0046 0.0039 87. H 7 (px) -0.0029 0.0010 -0.0001 0.0003 -0.0005 -0.0001 -0.0008 -0.0000 88. H 7 (py) 0.0010 -0.0008 0.0005 0.0001 -0.0001 -0.0001 -0.0004 -0.0001 89. H 7 (pz) -0.0008 0.0005 -0.0005 0.0002 0.0003 -0.0002 -0.0002 0.0001 90. H 8 (S) -0.0837 0.0279 0.1032 0.0068 -0.0140 0.0055 0.0040 -0.0028 91. H 8 (S) -0.0357 0.0108 0.0467 0.0040 -0.0080 0.0038 0.0020 -0.0020 92. H 8 (px) 0.0003 0.0014 0.0047 0.0000 -0.0002 -0.0002 0.0003 -0.0003 93. H 8 (py) 0.0017 0.0050 -0.0014 -0.0001 -0.0001 -0.0004 -0.0004 0.0001 94. H 8 (pz) 0.0046 -0.0020 -0.0017 -0.0002 0.0004 -0.0002 0.0001 -0.0002 95. H 9 (S) -0.0106 0.0003 -0.0057 -0.0004 -0.0012 -0.0002 0.0004 0.0011 96. H 9 (S) -0.0120 -0.0001 -0.0017 0.0002 -0.0008 -0.0004 0.0001 -0.0001 97. H 9 (px) 0.0001 0.0001 -0.0004 0.0000 0.0001 -0.0001 -0.0001 0.0000 98. H 9 (py) -0.0004 -0.0001 0.0002 0.0001 0.0002 -0.0001 -0.0000 -0.0001 99. H 9 (pz) 0.0001 -0.0003 -0.0001 -0.0000 0.0001 0.0000 -0.0000 -0.0001 100. H10 (S) 0.0242 -0.0058 0.0010 0.0028 -0.0011 0.0007 0.0002 -0.0020 101. H10 (S) 0.0110 -0.0026 0.0052 0.0026 -0.0016 0.0013 -0.0002 -0.0016 102. H10 (px) 0.0013 0.0003 0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 103. H10 (py) 0.0009 0.0011 0.0008 -0.0002 -0.0001 -0.0001 -0.0002 0.0002 104. H10 (pz) -0.0003 0.0001 0.0005 0.0001 0.0000 0.0000 -0.0000 -0.0000 105. H11 (S) -0.0048 -0.0007 -0.0110 0.0064 0.0118 -0.0076 -0.0059 -0.0007 106. H11 (S) -0.0022 0.0070 -0.0160 0.0028 0.0045 -0.0035 -0.0046 0.0013 107. H11 (px) -0.0027 0.0018 -0.0012 0.0000 -0.0002 0.0002 0.0000 0.0003 108. H11 (py) 0.0016 -0.0013 0.0007 0.0000 0.0005 0.0000 0.0004 0.0001 109. H11 (pz) -0.0006 0.0009 -0.0007 -0.0002 -0.0007 0.0004 -0.0000 0.0004 110. H12 (S) 0.0139 -0.0010 0.0006 -0.0008 0.0005 0.0006 -0.0011 0.0003 111. H12 (S) 0.0082 0.0011 0.0009 -0.0007 0.0004 -0.0001 -0.0013 0.0004 112. H12 (px) 0.0001 0.0000 -0.0001 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 113. H12 (py) 0.0003 -0.0002 -0.0001 0.0001 0.0000 0.0000 0.0000 -0.0000 114. H12 (pz) -0.0003 -0.0002 -0.0002 -0.0000 -0.0001 0.0000 -0.0000 0.0000 115. H13 (S) 0.0269 0.1398 -0.0453 -0.0034 -0.0025 -0.0110 -0.0115 0.0039 116. H13 (S) 0.0133 0.0586 -0.0184 -0.0016 -0.0011 -0.0055 -0.0062 0.0016 117. H13 (px) 0.0041 -0.0018 0.0004 -0.0002 0.0003 -0.0002 0.0002 -0.0002 118. H13 (py) -0.0016 -0.0041 0.0035 0.0002 -0.0002 0.0003 0.0003 -0.0002 119. H13 (pz) 0.0003 0.0044 0.0033 0.0001 -0.0004 -0.0002 0.0000 -0.0002 120. H14 (S) -0.0277 -0.0127 -0.0259 0.0003 -0.0004 0.0003 0.0019 -0.0011 121. H14 (S) -0.0206 -0.0142 -0.0126 0.0002 -0.0001 0.0010 0.0016 -0.0002 122. H14 (px) -0.0007 0.0008 -0.0002 -0.0001 0.0000 -0.0001 -0.0001 0.0000 123. H14 (py) 0.0001 0.0011 -0.0002 -0.0002 -0.0002 -0.0000 -0.0001 0.0001 124. H14 (pz) -0.0004 -0.0004 -0.0007 0.0001 -0.0000 0.0000 0.0002 -0.0002 125. H15 (S) -0.0108 0.0064 0.0044 0.0005 0.0128 -0.0030 0.0123 0.0001 126. H15 (S) 0.0041 0.0009 0.0079 -0.0010 0.0051 -0.0025 0.0059 -0.0013 127. H15 (px) -0.0016 -0.0011 -0.0014 0.0004 0.0006 0.0004 0.0004 0.0001 128. H15 (py) -0.0007 -0.0024 -0.0014 0.0001 -0.0002 0.0001 -0.0001 -0.0001 129. H15 (pz) -0.0017 -0.0012 -0.0019 -0.0003 0.0006 -0.0000 0.0002 0.0004 130. H16 (S) 0.0195 -0.0026 0.0157 0.0132 -0.0054 0.0102 -0.0036 -0.0049 131. H16 (S) 0.0005 0.0075 0.0181 0.0058 -0.0046 0.0033 -0.0013 -0.0026 132. H16 (px) -0.0012 -0.0011 -0.0006 -0.0003 -0.0002 -0.0002 -0.0001 0.0001 133. H16 (py) -0.0013 -0.0022 -0.0016 0.0003 0.0003 0.0003 0.0003 -0.0000 134. H16 (pz) 0.0002 -0.0017 -0.0020 0.0005 0.0000 0.0007 -0.0004 0.0001 135. O17 (S) -0.0027 -0.0007 0.0003 -0.0003 -0.0006 -0.0000 -0.0005 -0.0003 136. O17 (S) 0.0043 -0.0023 0.0003 0.0009 0.0012 -0.0001 0.0010 0.0007 137. O17 (S) 0.0075 -0.0066 0.0057 0.0016 0.0024 0.0001 0.0028 0.0018 138. O17 (px) 0.0049 -0.0133 -0.0040 0.0004 0.0010 0.0001 -0.0002 0.0020 139. O17 (py) 0.0024 0.0110 -0.0077 0.0003 0.0035 0.0005 0.0013 0.0037 140. O17 (pz) 0.0090 -0.0124 -0.0084 0.0004 -0.0004 0.0017 -0.0007 0.0020 141. O17 (px) 0.0019 -0.0121 -0.0020 0.0003 0.0011 -0.0002 -0.0001 0.0012 142. O17 (py) 0.0027 0.0057 -0.0043 0.0002 0.0029 0.0002 0.0013 0.0030 143. O17 (pz) 0.0064 -0.0086 -0.0056 0.0004 -0.0002 0.0014 -0.0003 0.0015 144. O17 (d5) -0.0001 -0.0005 -0.0002 0.0000 -0.0001 0.0000 -0.0000 0.0000 145. O17 (d2) -0.0001 0.0001 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 146. O17 (d3) -0.0001 0.0003 -0.0003 -0.0000 -0.0000 0.0000 -0.0000 0.0000 147. O17 (d4) 0.0003 -0.0006 0.0003 0.0001 0.0000 -0.0000 0.0000 0.0000 148. O17 (d1) 0.0004 -0.0006 -0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0000 149. O18 (S) -0.0021 -0.0017 -0.0012 0.0000 -0.0003 0.0004 0.0003 -0.0001 150. O18 (S) 0.0034 0.0075 0.0003 0.0000 0.0007 -0.0004 -0.0004 0.0004 151. O18 (S) 0.0073 0.0132 -0.0059 -0.0005 0.0015 -0.0009 -0.0008 0.0003 152. O18 (px) 0.0092 0.0265 0.0003 -0.0018 -0.0016 0.0010 0.0009 -0.0016 153. O18 (py) 0.0075 -0.0059 0.0043 0.0034 0.0053 -0.0017 -0.0004 0.0033 154. O18 (pz) 0.0300 -0.0328 0.0147 0.0005 0.0021 -0.0004 0.0003 0.0004 155. O18 (px) 0.0068 0.0146 0.0020 -0.0009 -0.0011 0.0007 0.0005 -0.0012 156. O18 (py) 0.0083 -0.0053 0.0025 0.0025 0.0043 -0.0014 -0.0004 0.0026 157. O18 (pz) 0.0216 -0.0217 0.0094 0.0002 0.0015 -0.0001 0.0004 0.0002 158. O18 (d5) 0.0006 0.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 159. O18 (d2) -0.0006 0.0016 -0.0005 -0.0000 -0.0000 0.0000 0.0000 -0.0001 160. O18 (d3) -0.0002 0.0001 0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 161. O18 (d4) -0.0002 -0.0010 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0001 162. O18 (d1) 0.0001 -0.0002 -0.0003 -0.0000 -0.0000 0.0001 0.0000 0.0001 AO 57 58 59 60 61 62 63 64 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0002 0.0009 -0.0113 0.0003 -0.0007 0.0006 -0.0041 -0.0090 2. C 1 (S) -0.0003 0.0016 0.0082 0.0014 0.0028 -0.0030 0.0019 0.0112 3. C 1 (S) 0.0030 -0.0050 0.0043 -0.0102 0.0062 0.0195 0.0025 0.0037 4. C 1 (px) -0.0035 0.0045 0.0306 0.0140 -0.0044 0.0060 0.0150 0.0101 5. C 1 (py) 0.0011 -0.0025 0.0027 -0.0081 0.0057 -0.0005 0.0009 0.0101 6. C 1 (pz) -0.0039 0.0105 0.0021 0.0183 -0.0056 0.0081 0.0069 -0.0056 7. C 1 (px) -0.0049 0.0078 0.0033 0.0182 -0.0118 -0.0053 0.0076 -0.0057 8. C 1 (py) 0.0001 -0.0012 -0.0052 -0.0116 -0.0043 -0.0037 -0.0072 -0.0055 9. C 1 (pz) -0.0024 0.0083 0.0083 0.0111 -0.0050 0.0091 0.0031 -0.0017 10. C 1 (d5) -0.0008 0.0018 0.0046 0.0017 -0.0001 -0.0004 0.0003 -0.0008 11. C 1 (d2) 0.0007 -0.0020 -0.0053 -0.0014 0.0014 -0.0014 0.0006 0.0019 12. C 1 (d3) 0.0008 -0.0021 -0.0059 -0.0023 0.0020 -0.0012 -0.0005 0.0035 13. C 1 (d4) 0.0011 -0.0025 -0.0103 -0.0064 0.0026 -0.0019 -0.0061 0.0025 14. C 1 (d1) 0.0002 -0.0009 -0.0003 -0.0021 0.0005 -0.0003 -0.0004 -0.0014 15. C 2 (S) -0.0004 0.0023 -0.0106 0.0010 0.0028 -0.0008 -0.0045 -0.0027 16. C 2 (S) 0.0013 0.0002 0.0002 -0.0040 -0.0039 0.0061 0.0002 -0.0022 17. C 2 (S) -0.0020 -0.0022 -0.0066 0.0144 -0.0155 -0.0182 0.0037 0.0033 18. C 2 (px) -0.0030 0.0022 0.0199 0.0092 0.0068 -0.0021 0.0234 0.0030 19. C 2 (py) 0.0003 -0.0047 0.0033 -0.0015 -0.0033 -0.0001 0.0079 -0.0080 20. C 2 (pz) -0.0014 0.0038 0.0091 0.0030 0.0078 0.0027 -0.0014 -0.0036 21. C 2 (px) 0.0009 0.0032 0.0132 -0.0015 0.0155 0.0098 0.0107 0.0079 22. C 2 (py) 0.0017 0.0014 0.0064 -0.0007 -0.0050 0.0101 0.0025 -0.0065 23. C 2 (pz) 0.0015 -0.0027 -0.0056 -0.0107 0.0032 0.0025 -0.0056 -0.0044 24. C 2 (d5) 0.0001 0.0000 0.0003 -0.0015 0.0004 0.0000 -0.0013 0.0003 25. C 2 (d2) 0.0002 -0.0002 -0.0010 -0.0001 -0.0005 -0.0002 -0.0010 -0.0007 26. C 2 (d3) 0.0001 -0.0006 -0.0015 -0.0005 -0.0008 -0.0001 0.0000 -0.0005 27. C 2 (d4) 0.0002 -0.0011 -0.0020 -0.0009 -0.0025 -0.0002 -0.0003 -0.0016 28. C 2 (d1) 0.0004 -0.0013 -0.0024 -0.0011 -0.0016 -0.0002 -0.0006 -0.0016 29. C 3 (S) 0.0112 -0.0210 0.0019 -0.0502 0.0280 -0.0318 -0.0130 0.0095 30. C 3 (S) -0.0202 0.0295 0.0266 0.1129 -0.0588 0.0698 0.0452 -0.0239 31. C 3 (S) -0.0009 0.0320 0.0135 0.0865 -0.0631 0.0496 0.0253 -0.0228 32. C 3 (px) 0.0409 -0.0811 -0.0807 -0.1502 0.1017 -0.1295 -0.0756 0.0399 33. C 3 (py) -0.0299 0.0630 0.0566 0.1177 -0.0649 0.0775 0.0484 -0.0025 34. C 3 (pz) 0.0360 -0.0832 -0.0516 -0.1452 0.0867 -0.0935 -0.0461 0.0480 35. C 3 (px) 0.0078 -0.0196 -0.0103 -0.0372 0.0302 -0.0554 -0.0177 0.0090 36. C 3 (py) -0.0077 0.0262 0.0159 0.0473 -0.0362 0.0398 0.0149 -0.0071 37. C 3 (pz) 0.0103 -0.0348 -0.0159 -0.0595 0.0518 -0.0276 -0.0171 0.0220 38. C 3 (d5) 0.0007 -0.0016 -0.0037 0.0045 -0.0059 -0.0141 0.0020 0.0001 39. C 3 (d2) -0.0064 0.0103 0.0106 0.0094 -0.0107 -0.0039 0.0045 -0.0052 40. C 3 (d3) 0.0036 -0.0062 -0.0034 -0.0100 -0.0043 -0.0021 -0.0034 -0.0013 41. C 3 (d4) -0.0030 0.0052 0.0039 -0.0096 -0.0126 0.0062 -0.0048 -0.0064 42. C 3 (d1) 0.0052 -0.0086 -0.0106 -0.0048 -0.0031 -0.0105 -0.0041 -0.0019 43. C 4 (S) -0.0026 0.0033 0.0091 0.0041 0.0096 0.0031 0.0029 0.0108 44. C 4 (S) 0.0024 -0.0083 -0.0161 -0.0104 -0.0241 -0.0099 -0.0083 -0.0163 45. C 4 (S) 0.0132 -0.0168 -0.0186 -0.0185 -0.0450 -0.0169 -0.0090 -0.0252 46. C 4 (px) -0.0055 0.0168 0.0241 0.0040 0.0300 0.0063 -0.0064 0.0235 47. C 4 (py) -0.0097 0.0237 0.0592 0.0216 0.0447 0.0004 0.0212 0.0391 48. C 4 (pz) -0.0002 -0.0023 -0.0058 0.0118 0.0111 0.0007 0.0199 0.0071 49. C 4 (px) -0.0059 0.0107 0.0138 -0.0056 0.0312 0.0168 -0.0028 0.0154 50. C 4 (py) -0.0130 0.0180 0.0282 0.0192 0.0325 -0.0132 0.0122 0.0232 51. C 4 (pz) 0.0020 -0.0031 -0.0011 0.0108 0.0201 0.0095 0.0111 0.0115 52. C 4 (d5) 0.0015 -0.0035 -0.0021 -0.0030 -0.0083 0.0043 -0.0006 -0.0041 53. C 4 (d2) 0.0005 -0.0010 -0.0016 0.0001 -0.0014 0.0014 -0.0015 -0.0009 54. C 4 (d3) 0.0001 -0.0014 -0.0018 -0.0007 -0.0010 0.0005 0.0005 -0.0017 55. C 4 (d4) 0.0009 -0.0028 -0.0034 -0.0032 -0.0062 0.0015 -0.0014 -0.0026 56. C 4 (d1) -0.0008 0.0020 0.0023 0.0029 0.0063 -0.0019 0.0013 0.0024 57. C 5 (S) 2.0580 -0.0840 -0.1419 -0.0032 -0.0017 0.0006 -0.0101 -0.0047 58. C 5 (S) -0.0840 0.3013 0.1904 0.0070 0.0035 -0.0030 0.0014 0.0010 59. C 5 (S) -0.1419 0.1904 0.1646 0.0612 0.0240 0.0187 0.0354 0.0102 60. C 5 (px) -0.0032 0.0070 0.0612 0.3897 0.0014 -0.0011 0.1662 0.0070 61. C 5 (py) -0.0017 0.0035 0.0240 0.0014 0.3963 0.0036 0.0127 0.1732 62. C 5 (pz) 0.0006 -0.0030 0.0187 -0.0011 0.0036 0.3930 0.0108 -0.0003 63. C 5 (px) -0.0101 0.0014 0.0354 0.1662 0.0127 0.0108 0.0784 0.0089 64. C 5 (py) -0.0047 0.0010 0.0102 0.0070 0.1732 -0.0003 0.0089 0.0826 65. C 5 (pz) -0.0055 0.0060 0.0219 0.0148 -0.0150 0.1582 0.0135 -0.0095 66. C 5 (d5) 0.0016 -0.0018 -0.0010 -0.0049 -0.0066 -0.0012 -0.0013 -0.0018 67. C 5 (d2) -0.0018 0.0017 0.0020 0.0150 -0.0111 -0.0037 0.0053 -0.0038 68. C 5 (d3) 0.0031 -0.0022 -0.0044 -0.0111 -0.0093 -0.0084 -0.0058 -0.0043 69. C 5 (d4) 0.0009 -0.0006 -0.0003 -0.0040 -0.0062 0.0106 -0.0012 -0.0023 70. C 5 (d1) 0.0001 0.0002 0.0003 -0.0034 0.0074 -0.0103 -0.0007 0.0028 71. C 6 (S) 0.0111 -0.0196 0.0020 -0.0199 -0.0546 0.0203 -0.0058 -0.0142 72. C 6 (S) -0.0189 0.0276 0.0278 0.0470 0.1136 -0.0406 0.0225 0.0426 73. C 6 (S) -0.0064 0.0311 0.0125 0.0217 0.1022 -0.0459 0.0058 0.0316 74. C 6 (px) 0.0160 -0.0353 -0.0206 -0.0201 -0.0849 0.0390 0.0051 -0.0568 75. C 6 (py) 0.0548 -0.1149 -0.1095 -0.0892 -0.2504 0.1014 -0.0565 -0.1115 76. C 6 (pz) -0.0249 0.0583 0.0174 0.0371 0.1163 -0.0415 0.0014 0.0390 77. C 6 (px) 0.0059 -0.0164 -0.0168 -0.0091 -0.0256 0.0093 -0.0008 -0.0170 78. C 6 (py) 0.0167 -0.0475 -0.0364 -0.0287 -0.0999 0.0649 -0.0180 -0.0427 79. C 6 (pz) -0.0105 0.0273 0.0011 0.0027 0.0714 -0.0240 -0.0064 0.0235 80. C 6 (d5) 0.0026 -0.0049 -0.0033 -0.0010 -0.0010 0.0100 0.0008 -0.0014 81. C 6 (d2) 0.0016 -0.0026 -0.0033 0.0071 -0.0065 -0.0059 0.0010 -0.0028 82. C 6 (d3) 0.0045 -0.0079 -0.0071 -0.0058 -0.0116 -0.0088 -0.0025 -0.0058 83. C 6 (d4) 0.0057 -0.0097 -0.0081 -0.0101 -0.0027 0.0096 -0.0043 -0.0013 84. C 6 (d1) -0.0050 0.0083 0.0048 -0.0103 0.0072 -0.0067 -0.0045 0.0025 85. H 7 (S) -0.0002 -0.0046 0.0067 0.0013 -0.0053 -0.0019 0.0175 -0.0083 86. H 7 (S) 0.0013 -0.0080 -0.0083 -0.0010 -0.0079 -0.0084 0.0044 -0.0087 87. H 7 (px) -0.0000 0.0001 -0.0005 0.0000 -0.0003 -0.0000 -0.0005 0.0000 88. H 7 (py) -0.0001 0.0001 -0.0009 -0.0003 0.0001 -0.0002 -0.0011 0.0001 89. H 7 (pz) -0.0002 0.0002 0.0003 0.0002 0.0003 0.0001 -0.0001 -0.0001 90. H 8 (S) 0.0041 -0.0150 -0.0175 -0.0042 -0.0231 -0.0018 0.0157 -0.0144 91. H 8 (S) 0.0023 -0.0083 -0.0069 -0.0127 -0.0153 0.0125 0.0059 -0.0088 92. H 8 (px) 0.0001 0.0000 -0.0001 0.0006 0.0002 -0.0007 0.0005 0.0002 93. H 8 (py) 0.0001 0.0009 0.0023 0.0011 0.0024 0.0003 0.0006 0.0017 94. H 8 (pz) -0.0004 0.0007 0.0008 0.0001 0.0006 0.0003 -0.0004 0.0006 95. H 9 (S) 0.0107 -0.0360 -0.0224 -0.0301 0.0056 -0.0518 -0.0034 0.0251 96. H 9 (S) 0.0084 -0.0184 -0.0182 -0.0331 -0.0090 -0.0582 -0.0090 0.0099 97. H 9 (px) 0.0006 -0.0014 -0.0019 -0.0038 0.0028 -0.0032 -0.0021 0.0010 98. H 9 (py) -0.0006 0.0019 0.0017 0.0033 -0.0030 0.0020 0.0011 -0.0009 99. H 9 (pz) 0.0004 -0.0001 -0.0009 -0.0028 0.0009 -0.0034 -0.0016 -0.0006 100. H10 (S) -0.0684 0.1336 0.0575 -0.2774 0.0515 0.2083 -0.1103 0.0160 101. H10 (S) -0.0018 0.0093 -0.0092 -0.1283 0.0296 0.0921 -0.0488 0.0102 102. H10 (px) -0.0091 0.0132 0.0085 -0.0061 0.0029 0.0128 -0.0022 0.0012 103. H10 (py) 0.0022 -0.0026 -0.0008 0.0029 0.0108 -0.0007 0.0015 0.0046 104. H10 (pz) 0.0077 -0.0105 -0.0046 0.0118 -0.0005 0.0034 0.0051 -0.0001 105. H11 (S) -0.0003 0.0043 0.0092 -0.0028 0.0071 0.0022 -0.0063 -0.0003 106. H11 (S) -0.0030 0.0071 0.0144 0.0034 0.0057 0.0012 -0.0013 0.0005 107. H11 (px) -0.0002 0.0003 0.0007 0.0008 0.0001 -0.0002 0.0007 -0.0003 108. H11 (py) -0.0000 -0.0002 0.0000 0.0002 -0.0001 0.0006 0.0004 -0.0004 109. H11 (pz) 0.0002 -0.0004 -0.0007 -0.0002 0.0003 -0.0005 0.0000 0.0005 110. H12 (S) 0.0104 -0.0302 -0.0286 -0.0204 0.0435 -0.0170 -0.0077 -0.0007 111. H12 (S) 0.0046 -0.0099 -0.0119 -0.0102 0.0447 -0.0083 -0.0049 0.0109 112. H12 (px) 0.0007 -0.0017 -0.0022 -0.0048 0.0027 -0.0023 -0.0022 0.0010 113. H12 (py) -0.0008 0.0004 0.0005 0.0017 -0.0027 0.0013 0.0010 -0.0018 114. H12 (pz) 0.0011 -0.0020 -0.0015 -0.0044 0.0021 -0.0036 -0.0015 0.0015 115. H13 (S) -0.0101 0.0257 0.0505 0.0164 0.0469 -0.0067 0.0070 0.0340 116. H13 (S) -0.0051 0.0184 0.0301 0.0153 0.0436 -0.0010 0.0066 0.0257 117. H13 (px) 0.0000 -0.0000 -0.0001 0.0004 0.0008 -0.0000 -0.0002 0.0006 118. H13 (py) 0.0003 -0.0005 -0.0010 0.0008 0.0006 0.0003 0.0007 -0.0000 119. H13 (pz) 0.0000 -0.0001 0.0009 0.0006 0.0008 0.0006 0.0009 0.0007 120. H14 (S) -0.0702 0.1396 0.0495 -0.0924 -0.2108 -0.2669 -0.0539 -0.0918 121. H14 (S) -0.0046 0.0143 -0.0090 -0.0376 -0.0898 -0.1135 -0.0208 -0.0364 122. H14 (px) -0.0026 0.0043 0.0034 0.0097 -0.0048 -0.0069 0.0037 -0.0019 123. H14 (py) -0.0073 0.0104 0.0057 -0.0045 0.0012 -0.0110 -0.0021 0.0004 124. H14 (pz) -0.0094 0.0129 0.0063 -0.0070 -0.0111 -0.0034 -0.0034 -0.0049 125. H15 (S) 0.0102 -0.0290 -0.0247 0.0107 -0.0384 0.0157 -0.0092 -0.0029 126. H15 (S) 0.0056 -0.0133 -0.0156 0.0185 -0.0363 0.0121 -0.0005 -0.0084 127. H15 (px) 0.0000 -0.0012 -0.0009 -0.0019 -0.0027 0.0007 -0.0009 -0.0011 128. H15 (py) 0.0014 -0.0020 -0.0023 -0.0020 -0.0074 0.0019 -0.0010 -0.0037 129. H15 (pz) -0.0006 0.0012 0.0002 0.0011 0.0026 -0.0018 -0.0003 0.0013 130. H16 (S) 0.0081 -0.0304 0.0024 -0.0220 -0.0232 0.0386 0.0144 -0.0169 131. H16 (S) 0.0058 -0.0141 -0.0020 -0.0359 -0.0120 0.0388 -0.0029 -0.0081 132. H16 (px) 0.0004 -0.0003 -0.0014 -0.0020 -0.0019 0.0012 -0.0012 -0.0011 133. H16 (py) 0.0006 -0.0021 -0.0016 -0.0014 -0.0073 0.0026 -0.0009 -0.0035 134. H16 (pz) -0.0003 0.0003 0.0012 0.0014 0.0022 -0.0020 0.0015 0.0003 135. O17 (S) -0.0012 0.0042 -0.0117 0.0082 -0.0005 -0.0027 -0.0053 -0.0009 136. O17 (S) 0.0026 -0.0080 0.0184 -0.0207 0.0016 0.0058 0.0068 0.0013 137. O17 (S) 0.0022 -0.0141 0.0172 -0.0375 0.0045 0.0129 0.0061 0.0035 138. O17 (px) -0.0162 0.0325 0.1039 0.0728 -0.0243 0.0148 0.0587 -0.0184 139. O17 (py) 0.0088 -0.0149 -0.0829 -0.0312 0.0030 -0.0144 -0.0425 -0.0058 140. O17 (pz) -0.0098 0.0280 0.0816 0.0206 -0.0186 0.0165 -0.0031 -0.0476 141. O17 (px) -0.0145 0.0304 0.0759 0.0601 -0.0265 0.0079 0.0404 -0.0178 142. O17 (py) 0.0078 -0.0129 -0.0626 -0.0263 0.0023 -0.0207 -0.0335 -0.0046 143. O17 (pz) -0.0100 0.0244 0.0628 0.0245 -0.0176 0.0178 0.0034 -0.0357 144. O17 (d5) 0.0002 -0.0005 0.0020 -0.0019 0.0009 -0.0016 -0.0002 0.0000 145. O17 (d2) -0.0005 0.0015 0.0017 0.0023 -0.0014 0.0016 0.0015 -0.0004 146. O17 (d3) -0.0006 0.0011 0.0014 0.0014 -0.0015 0.0011 -0.0001 -0.0014 147. O17 (d4) -0.0007 0.0011 0.0022 0.0035 -0.0015 0.0016 0.0018 -0.0004 148. O17 (d1) -0.0001 -0.0002 0.0023 -0.0005 0.0004 -0.0008 0.0007 -0.0004 149. O18 (S) -0.0001 0.0002 0.0011 0.0009 -0.0002 0.0001 0.0020 0.0008 150. O18 (S) 0.0001 -0.0002 -0.0069 -0.0019 -0.0003 -0.0002 -0.0045 -0.0044 151. O18 (S) 0.0017 -0.0003 -0.0151 -0.0051 0.0030 -0.0003 -0.0110 -0.0078 152. O18 (px) 0.0031 -0.0065 -0.0511 -0.0099 0.0030 -0.0038 -0.0093 -0.0072 153. O18 (py) -0.0031 0.0044 0.0296 0.0124 -0.0052 0.0030 0.0122 -0.0157 154. O18 (pz) 0.0053 -0.0146 -0.0343 -0.0216 0.0080 -0.0074 -0.0066 0.0251 155. O18 (px) 0.0029 -0.0067 -0.0338 -0.0103 0.0033 -0.0021 -0.0062 -0.0019 156. O18 (py) -0.0024 0.0039 0.0229 0.0123 -0.0037 0.0031 0.0106 -0.0108 157. O18 (pz) 0.0051 -0.0133 -0.0303 -0.0200 0.0078 -0.0073 -0.0074 0.0175 158. O18 (d5) 0.0001 -0.0002 -0.0012 -0.0002 0.0001 0.0000 -0.0001 0.0003 159. O18 (d2) 0.0000 0.0001 -0.0007 -0.0001 -0.0001 0.0001 -0.0004 -0.0010 160. O18 (d3) -0.0000 0.0000 0.0005 0.0001 0.0000 -0.0000 0.0003 -0.0000 161. O18 (d4) 0.0000 -0.0000 0.0013 -0.0000 0.0001 -0.0001 0.0001 0.0004 162. O18 (d1) 0.0000 -0.0001 -0.0009 -0.0003 0.0000 -0.0002 -0.0004 0.0002 AO 65 66 67 68 69 70 71 72 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0005 -0.0000 0.0006 0.0001 0.0000 -0.0004 -0.0024 0.0001 2. C 1 (S) -0.0028 -0.0001 -0.0005 -0.0008 -0.0011 -0.0007 0.0030 -0.0090 3. C 1 (S) 0.0085 0.0005 -0.0041 -0.0032 -0.0007 -0.0003 0.0085 0.0055 4. C 1 (px) 0.0039 -0.0013 0.0005 0.0015 0.0020 0.0015 -0.0033 0.0148 5. C 1 (py) 0.0045 0.0006 -0.0001 0.0005 0.0016 -0.0009 0.0066 -0.0143 6. C 1 (pz) 0.0074 -0.0001 0.0002 -0.0010 -0.0004 -0.0008 0.0006 -0.0047 7. C 1 (px) 0.0009 -0.0002 0.0023 0.0003 -0.0003 -0.0006 -0.0068 -0.0014 8. C 1 (py) -0.0014 -0.0006 -0.0007 0.0003 0.0001 -0.0003 0.0008 0.0000 9. C 1 (pz) 0.0038 -0.0011 -0.0003 -0.0003 -0.0000 -0.0004 0.0004 0.0028 10. C 1 (d5) 0.0008 -0.0002 -0.0000 0.0001 -0.0000 -0.0000 -0.0004 0.0003 11. C 1 (d2) -0.0023 0.0003 -0.0001 -0.0002 -0.0002 0.0001 -0.0006 0.0007 12. C 1 (d3) -0.0031 0.0002 -0.0002 -0.0001 -0.0001 -0.0001 0.0004 -0.0004 13. C 1 (d4) -0.0048 -0.0004 -0.0004 0.0003 0.0006 -0.0001 0.0002 -0.0015 14. C 1 (d1) -0.0002 0.0001 0.0001 0.0000 -0.0001 0.0002 -0.0004 0.0009 15. C 2 (S) -0.0021 -0.0001 -0.0002 -0.0000 -0.0003 0.0004 -0.0025 0.0030 16. C 2 (S) 0.0017 -0.0002 -0.0005 -0.0008 -0.0005 -0.0013 0.0044 -0.0065 17. C 2 (S) -0.0054 0.0011 0.0042 0.0001 -0.0012 -0.0034 0.0054 -0.0268 18. C 2 (px) 0.0047 -0.0003 -0.0001 0.0018 0.0010 0.0021 -0.0081 0.0206 19. C 2 (py) 0.0042 -0.0002 0.0012 -0.0002 0.0009 0.0004 -0.0029 0.0062 20. C 2 (pz) -0.0109 -0.0017 -0.0022 0.0003 -0.0004 0.0013 -0.0071 0.0220 21. C 2 (px) 0.0045 -0.0004 -0.0015 0.0009 0.0011 0.0019 -0.0035 0.0112 22. C 2 (py) 0.0054 -0.0011 -0.0004 -0.0005 0.0001 -0.0003 -0.0012 0.0111 23. C 2 (pz) -0.0060 -0.0012 -0.0024 0.0000 -0.0001 0.0011 -0.0074 0.0200 24. C 2 (d5) -0.0009 -0.0001 -0.0001 0.0001 -0.0001 0.0000 -0.0009 0.0015 25. C 2 (d2) -0.0007 -0.0002 0.0000 0.0002 -0.0001 0.0001 -0.0008 0.0021 26. C 2 (d3) 0.0008 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0005 -0.0007 27. C 2 (d4) 0.0005 -0.0001 0.0000 0.0002 0.0000 0.0002 -0.0009 0.0020 28. C 2 (d1) 0.0001 -0.0001 0.0002 0.0003 -0.0001 0.0002 -0.0016 0.0036 29. C 3 (S) -0.0086 0.0006 -0.0067 0.0046 -0.0008 0.0051 -0.0020 0.0034 30. C 3 (S) 0.0285 -0.0009 0.0118 -0.0079 0.0016 -0.0089 0.0029 -0.0066 31. C 3 (S) 0.0175 -0.0007 0.0099 -0.0044 0.0008 -0.0076 0.0060 -0.0149 32. C 3 (px) -0.0645 -0.0019 -0.0064 0.0100 0.0032 0.0068 -0.0044 0.0085 33. C 3 (py) 0.0427 0.0070 0.0121 0.0042 0.0117 0.0028 0.0094 -0.0200 34. C 3 (pz) -0.0402 0.0111 -0.0001 0.0038 -0.0018 0.0102 -0.0032 0.0122 35. C 3 (px) -0.0197 -0.0003 -0.0014 0.0042 0.0009 0.0036 -0.0012 0.0025 36. C 3 (py) 0.0184 0.0022 0.0052 0.0017 0.0051 -0.0001 0.0081 -0.0160 37. C 3 (pz) -0.0112 0.0034 -0.0017 0.0006 -0.0005 0.0043 -0.0051 0.0125 38. C 3 (d5) -0.0066 0.0006 0.0007 0.0003 -0.0002 0.0004 -0.0002 -0.0006 39. C 3 (d2) 0.0011 0.0005 0.0008 -0.0001 -0.0005 0.0002 -0.0001 0.0006 40. C 3 (d3) -0.0002 0.0006 -0.0000 0.0005 0.0002 0.0002 0.0007 -0.0022 41. C 3 (d4) 0.0040 -0.0000 0.0001 0.0009 0.0012 -0.0002 0.0017 -0.0044 42. C 3 (d1) -0.0058 0.0001 0.0001 0.0005 -0.0001 0.0001 0.0008 -0.0014 43. C 4 (S) 0.0035 0.0010 -0.0002 -0.0018 0.0001 -0.0008 0.0111 -0.0179 44. C 4 (S) -0.0066 -0.0018 0.0010 0.0044 -0.0009 0.0020 -0.0193 0.0252 45. C 4 (S) -0.0065 -0.0004 0.0007 0.0042 -0.0005 0.0029 0.0037 0.0251 46. C 4 (px) -0.0062 0.0019 -0.0009 -0.0048 0.0017 -0.0034 0.0276 -0.0556 47. C 4 (py) -0.0098 0.0036 -0.0018 -0.0057 0.0036 -0.0052 0.0391 -0.0844 48. C 4 (pz) 0.0176 0.0041 -0.0014 -0.0065 0.0014 -0.0040 0.0390 -0.0828 49. C 4 (px) 0.0024 0.0004 -0.0022 -0.0027 0.0013 -0.0006 0.0051 -0.0177 50. C 4 (py) -0.0102 0.0012 -0.0003 -0.0029 0.0008 -0.0025 0.0099 -0.0356 51. C 4 (pz) 0.0087 0.0015 -0.0010 -0.0032 0.0009 -0.0017 0.0143 -0.0378 52. C 4 (d5) 0.0020 0.0003 -0.0003 -0.0001 0.0004 0.0000 -0.0015 0.0026 53. C 4 (d2) -0.0003 -0.0003 0.0003 -0.0000 -0.0005 -0.0002 -0.0055 0.0088 54. C 4 (d3) 0.0010 -0.0001 -0.0003 0.0000 0.0000 0.0005 -0.0060 0.0097 55. C 4 (d4) 0.0014 0.0001 0.0003 -0.0000 -0.0001 -0.0005 0.0001 -0.0005 56. C 4 (d1) -0.0010 -0.0004 0.0002 0.0001 -0.0004 0.0003 -0.0039 0.0066 57. C 5 (S) -0.0055 0.0016 -0.0018 0.0031 0.0009 0.0001 0.0111 -0.0189 58. C 5 (S) 0.0060 -0.0018 0.0017 -0.0022 -0.0006 0.0002 -0.0196 0.0276 59. C 5 (S) 0.0219 -0.0010 0.0020 -0.0044 -0.0003 0.0003 0.0020 0.0278 60. C 5 (px) 0.0148 -0.0049 0.0150 -0.0111 -0.0040 -0.0034 -0.0199 0.0470 61. C 5 (py) -0.0150 -0.0066 -0.0111 -0.0093 -0.0062 0.0074 -0.0546 0.1136 62. C 5 (pz) 0.1582 -0.0012 -0.0037 -0.0084 0.0106 -0.0103 0.0203 -0.0406 63. C 5 (px) 0.0135 -0.0013 0.0053 -0.0058 -0.0012 -0.0007 -0.0058 0.0225 64. C 5 (py) -0.0095 -0.0018 -0.0038 -0.0043 -0.0023 0.0028 -0.0142 0.0426 65. C 5 (pz) 0.0711 -0.0001 -0.0004 -0.0033 0.0043 -0.0040 0.0078 -0.0189 66. C 5 (d5) -0.0001 0.0008 0.0001 0.0002 0.0004 0.0002 0.0029 -0.0048 67. C 5 (d2) -0.0004 0.0001 0.0017 0.0001 -0.0002 -0.0005 0.0014 -0.0025 68. C 5 (d3) -0.0033 0.0002 0.0001 0.0016 0.0003 0.0005 0.0057 -0.0091 69. C 5 (d4) 0.0043 0.0004 -0.0002 0.0003 0.0012 0.0000 0.0051 -0.0085 70. C 5 (d1) -0.0040 0.0002 -0.0005 0.0005 0.0000 0.0013 -0.0033 0.0057 71. C 6 (S) 0.0078 0.0029 0.0014 0.0057 0.0051 -0.0033 2.0581 -0.0822 72. C 6 (S) -0.0189 -0.0048 -0.0025 -0.0091 -0.0085 0.0057 -0.0822 0.2971 73. C 6 (S) -0.0239 -0.0059 -0.0033 -0.0048 -0.0072 0.0046 -0.1461 0.1886 74. C 6 (px) 0.0190 0.0020 -0.0081 0.0066 0.0107 0.0116 -0.0006 0.0008 75. C 6 (py) 0.0406 0.0014 0.0074 0.0091 0.0017 -0.0081 0.0005 -0.0000 76. C 6 (pz) -0.0207 -0.0097 0.0050 0.0096 -0.0081 0.0057 -0.0023 0.0025 77. C 6 (px) 0.0008 0.0005 -0.0033 0.0029 0.0041 0.0048 -0.0086 0.0051 78. C 6 (py) 0.0259 0.0007 0.0030 0.0032 0.0019 -0.0037 0.0075 -0.0044 79. C 6 (pz) -0.0149 -0.0054 0.0007 0.0041 -0.0043 0.0027 -0.0162 0.0096 80. C 6 (d5) 0.0049 0.0001 -0.0004 -0.0002 0.0004 0.0000 0.0000 0.0001 81. C 6 (d2) -0.0022 -0.0003 0.0010 0.0004 -0.0006 -0.0002 -0.0013 0.0018 82. C 6 (d3) -0.0032 0.0002 0.0000 0.0009 0.0001 0.0004 -0.0001 -0.0008 83. C 6 (d4) 0.0034 0.0002 -0.0005 -0.0001 0.0004 -0.0003 0.0021 -0.0013 84. C 6 (d1) -0.0035 -0.0001 -0.0005 0.0007 -0.0001 0.0008 -0.0028 0.0016 85. H 7 (S) 0.0062 -0.0003 0.0009 0.0013 0.0009 0.0014 -0.0067 0.0167 86. H 7 (S) 0.0002 0.0004 0.0011 0.0011 -0.0000 0.0013 -0.0050 0.0102 87. H 7 (px) -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0002 88. H 7 (py) -0.0003 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0005 89. H 7 (pz) -0.0004 -0.0001 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0003 90. H 8 (S) 0.0145 0.0024 -0.0013 -0.0008 0.0015 -0.0003 0.0074 -0.0278 91. H 8 (S) 0.0136 0.0020 -0.0020 -0.0012 0.0021 0.0000 0.0058 -0.0142 92. H 8 (px) -0.0000 0.0001 0.0000 -0.0001 -0.0000 -0.0001 0.0003 -0.0016 93. H 8 (py) -0.0004 0.0000 -0.0001 -0.0002 0.0001 -0.0001 0.0007 -0.0014 94. H 8 (pz) -0.0000 0.0001 -0.0000 -0.0002 0.0000 -0.0001 0.0006 -0.0006 95. H 9 (S) -0.0224 0.0114 0.0102 0.0024 0.0031 0.0055 0.0043 -0.0039 96. H 9 (S) -0.0252 0.0058 0.0035 0.0033 0.0007 0.0038 0.0027 -0.0062 97. H 9 (px) -0.0019 -0.0002 -0.0003 0.0002 0.0000 0.0001 -0.0002 0.0006 98. H 9 (py) 0.0011 -0.0000 -0.0000 0.0002 0.0002 0.0000 -0.0001 -0.0004 99. H 9 (pz) -0.0015 -0.0004 -0.0008 0.0002 -0.0004 0.0001 -0.0003 0.0006 100. H10 (S) 0.0731 0.0012 -0.0147 0.0010 0.0086 -0.0014 0.0073 -0.0268 101. H10 (S) 0.0290 0.0009 -0.0085 0.0003 0.0049 0.0000 0.0059 -0.0131 102. H10 (px) 0.0051 -0.0001 -0.0003 -0.0003 0.0003 -0.0003 -0.0005 0.0002 103. H10 (py) -0.0008 -0.0002 -0.0003 -0.0003 -0.0002 0.0002 -0.0010 0.0026 104. H10 (pz) 0.0017 -0.0001 0.0003 -0.0003 0.0000 -0.0002 0.0003 -0.0000 105. H11 (S) -0.0124 -0.0012 -0.0022 0.0003 -0.0007 0.0007 -0.0024 0.0139 106. H11 (S) -0.0044 -0.0007 -0.0007 0.0004 -0.0003 0.0006 -0.0020 0.0077 107. H11 (px) 0.0001 -0.0001 -0.0000 0.0001 -0.0000 0.0000 -0.0003 0.0005 108. H11 (py) 0.0002 -0.0001 -0.0001 -0.0000 -0.0000 -0.0000 -0.0001 0.0003 109. H11 (pz) 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 -0.0002 -0.0003 110. H12 (S) -0.0178 -0.0057 -0.0038 -0.0095 -0.0102 -0.0064 -0.0096 0.0195 111. H12 (S) -0.0093 -0.0028 -0.0031 -0.0035 -0.0041 -0.0013 -0.0050 0.0120 112. H12 (px) -0.0015 -0.0000 -0.0002 0.0001 0.0000 0.0001 -0.0001 -0.0001 113. H12 (py) 0.0004 -0.0001 0.0003 -0.0006 -0.0004 -0.0006 -0.0003 0.0003 114. H12 (pz) -0.0015 0.0004 0.0001 0.0003 0.0000 0.0004 0.0001 -0.0002 115. H13 (S) -0.0211 0.0001 -0.0008 -0.0009 0.0016 -0.0015 0.0094 -0.0298 116. H13 (S) -0.0086 -0.0003 -0.0008 -0.0013 0.0004 -0.0004 0.0061 -0.0134 117. H13 (px) -0.0001 0.0000 0.0000 -0.0001 -0.0000 -0.0001 0.0007 -0.0011 118. H13 (py) 0.0010 0.0001 -0.0000 -0.0002 -0.0000 -0.0000 0.0013 -0.0011 119. H13 (pz) 0.0003 0.0001 -0.0001 -0.0002 0.0001 -0.0002 0.0006 -0.0020 120. H14 (S) -0.0979 0.0051 0.0068 0.0136 -0.0029 0.0050 0.0097 -0.0303 121. H14 (S) -0.0418 0.0031 0.0040 0.0071 -0.0009 0.0030 0.0064 -0.0153 122. H14 (px) -0.0022 -0.0001 0.0006 -0.0001 -0.0003 -0.0000 -0.0007 0.0009 123. H14 (py) -0.0043 0.0000 -0.0001 0.0002 -0.0003 0.0004 -0.0014 0.0018 124. H14 (pz) -0.0009 0.0002 0.0001 0.0003 0.0001 -0.0001 0.0002 -0.0014 125. H15 (S) 0.0050 -0.0003 0.0074 -0.0087 -0.0084 -0.0114 -0.0704 0.1389 126. H15 (S) 0.0044 0.0001 0.0046 -0.0029 -0.0027 -0.0061 -0.0086 0.0205 127. H15 (px) 0.0003 0.0000 0.0000 -0.0004 -0.0003 -0.0002 -0.0101 0.0138 128. H15 (py) 0.0010 0.0001 0.0001 0.0007 0.0004 0.0001 0.0060 -0.0082 129. H15 (pz) -0.0009 -0.0003 0.0004 0.0000 -0.0005 -0.0001 -0.0035 0.0053 130. H16 (S) 0.0189 0.0053 -0.0116 -0.0090 0.0077 0.0060 -0.0678 0.1354 131. H16 (S) 0.0176 0.0028 -0.0058 -0.0025 0.0047 0.0016 -0.0032 0.0121 132. H16 (px) 0.0005 -0.0001 0.0002 0.0007 0.0002 0.0000 0.0081 -0.0112 133. H16 (py) 0.0014 0.0001 0.0001 0.0001 0.0000 -0.0002 -0.0026 0.0036 134. H16 (pz) -0.0008 0.0000 -0.0005 -0.0004 0.0001 0.0006 -0.0086 0.0125 135. O17 (S) -0.0054 0.0005 -0.0007 -0.0007 -0.0010 0.0008 -0.0007 0.0019 136. O17 (S) 0.0103 -0.0007 0.0004 0.0016 0.0018 -0.0009 0.0025 -0.0033 137. O17 (S) 0.0148 0.0003 0.0003 0.0015 0.0015 -0.0007 -0.0029 -0.0015 138. O17 (px) 0.0420 0.0059 0.0030 -0.0041 -0.0075 0.0042 -0.0060 0.0220 139. O17 (py) -0.0350 -0.0014 -0.0010 0.0004 0.0006 -0.0010 -0.0004 -0.0081 140. O17 (pz) 0.0434 -0.0052 0.0013 0.0029 0.0027 0.0000 -0.0035 0.0125 141. O17 (px) 0.0292 0.0028 0.0031 -0.0018 -0.0040 0.0022 -0.0035 0.0123 142. O17 (py) -0.0295 -0.0017 -0.0006 0.0009 0.0004 -0.0010 -0.0017 -0.0057 143. O17 (pz) 0.0341 -0.0035 0.0010 0.0012 0.0014 -0.0003 -0.0031 0.0101 144. O17 (d5) 0.0005 0.0002 0.0000 0.0002 0.0000 0.0003 -0.0002 0.0006 145. O17 (d2) 0.0010 0.0001 -0.0001 -0.0001 -0.0002 0.0000 -0.0001 0.0001 146. O17 (d3) 0.0012 -0.0000 0.0002 0.0001 0.0002 -0.0000 0.0001 -0.0003 147. O17 (d4) 0.0010 -0.0002 0.0002 -0.0001 0.0002 -0.0002 0.0001 0.0002 148. O17 (d1) 0.0005 -0.0000 -0.0001 -0.0002 -0.0004 -0.0000 -0.0002 0.0008 149. O18 (S) 0.0006 0.0001 -0.0000 -0.0002 -0.0003 0.0001 0.0000 0.0003 150. O18 (S) 0.0008 -0.0002 0.0001 0.0001 0.0004 -0.0003 -0.0006 -0.0016 151. O18 (S) -0.0006 -0.0004 0.0001 0.0004 0.0003 -0.0004 0.0008 -0.0033 152. O18 (px) -0.0078 0.0018 -0.0001 -0.0017 -0.0013 -0.0008 -0.0023 -0.0070 153. O18 (py) 0.0122 0.0012 0.0013 -0.0015 -0.0024 0.0008 -0.0025 0.0073 154. O18 (pz) -0.0222 -0.0002 -0.0011 0.0002 0.0011 0.0010 -0.0030 0.0054 155. O18 (px) -0.0058 0.0013 -0.0005 -0.0012 -0.0007 -0.0003 -0.0004 -0.0040 156. O18 (py) 0.0090 0.0010 0.0011 -0.0012 -0.0019 0.0007 -0.0025 0.0063 157. O18 (pz) -0.0173 0.0002 -0.0009 0.0001 0.0007 0.0008 -0.0014 0.0026 158. O18 (d5) -0.0004 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0001 0.0000 159. O18 (d2) 0.0004 0.0001 0.0000 -0.0000 -0.0001 -0.0001 0.0001 -0.0005 160. O18 (d3) 0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 161. O18 (d4) 0.0000 -0.0001 -0.0000 0.0001 0.0000 0.0000 0.0001 0.0002 162. O18 (d1) -0.0005 -0.0001 -0.0000 0.0001 0.0001 -0.0000 -0.0001 0.0001 AO 73 74 75 76 77 78 79 80 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0221 0.0045 0.0043 0.0037 0.0091 -0.0029 0.0103 0.0003 2. C 1 (S) -0.0256 -0.0231 -0.0090 -0.0025 -0.0149 -0.0009 -0.0070 -0.0007 3. C 1 (S) -0.0065 0.0174 -0.0245 -0.0445 0.0001 -0.0090 -0.0197 0.0020 4. C 1 (px) -0.0189 0.0184 0.0072 0.0044 0.0043 0.0171 -0.0179 0.0007 5. C 1 (py) -0.0312 -0.0153 -0.0062 -0.0155 -0.0089 0.0015 -0.0113 -0.0001 6. C 1 (pz) 0.0171 -0.0020 -0.0093 -0.0129 0.0038 -0.0091 -0.0081 0.0006 7. C 1 (px) 0.0072 -0.0145 0.0082 0.0096 -0.0021 0.0004 0.0029 0.0001 8. C 1 (py) 0.0025 -0.0032 0.0037 -0.0051 -0.0022 -0.0006 -0.0003 0.0006 9. C 1 (pz) 0.0046 -0.0015 0.0007 -0.0040 -0.0001 0.0012 -0.0074 0.0001 10. C 1 (d5) -0.0018 -0.0006 0.0000 0.0009 -0.0019 0.0017 0.0002 -0.0001 11. C 1 (d2) 0.0023 0.0025 -0.0011 0.0003 0.0031 -0.0018 0.0012 0.0000 12. C 1 (d3) -0.0019 -0.0011 0.0007 0.0015 0.0008 0.0005 0.0016 -0.0001 13. C 1 (d4) 0.0013 0.0004 0.0004 -0.0015 0.0031 -0.0003 0.0003 -0.0001 14. C 1 (d1) 0.0043 0.0011 0.0016 0.0027 0.0014 -0.0004 0.0027 -0.0000 15. C 2 (S) 0.0121 0.0104 -0.0006 0.0047 0.0088 -0.0050 0.0059 -0.0001 16. C 2 (S) -0.0187 -0.0223 -0.0015 -0.0133 -0.0222 0.0041 -0.0105 -0.0000 17. C 2 (S) -0.0378 -0.0902 0.0171 -0.0079 -0.0416 0.0085 -0.0091 -0.0024 18. C 2 (px) 0.0233 0.0364 0.0118 0.0324 0.0143 0.0083 0.0292 0.0008 19. C 2 (py) 0.0150 0.0011 0.0014 -0.0031 -0.0033 -0.0052 0.0038 0.0008 20. C 2 (pz) 0.0211 0.0291 0.0055 0.0135 0.0120 0.0166 0.0084 0.0002 21. C 2 (px) 0.0098 0.0445 -0.0047 0.0236 0.0178 0.0028 0.0165 0.0006 22. C 2 (py) 0.0102 0.0019 0.0071 -0.0046 -0.0028 0.0020 -0.0007 0.0006 23. C 2 (pz) 0.0211 0.0318 0.0047 0.0040 0.0131 0.0059 0.0059 0.0013 24. C 2 (d5) 0.0004 0.0012 0.0022 0.0018 0.0007 0.0018 0.0009 -0.0004 25. C 2 (d2) 0.0030 0.0039 0.0034 0.0057 0.0021 0.0012 0.0028 -0.0003 26. C 2 (d3) -0.0007 -0.0006 -0.0003 -0.0003 -0.0006 -0.0010 0.0001 0.0003 27. C 2 (d4) 0.0010 0.0039 0.0032 0.0033 0.0011 0.0008 0.0011 0.0005 28. C 2 (d1) 0.0036 0.0028 0.0058 0.0061 0.0011 0.0018 0.0036 0.0001 29. C 3 (S) 0.0019 0.0044 -0.0068 0.0049 0.0039 -0.0053 0.0039 -0.0004 30. C 3 (S) -0.0102 -0.0089 0.0180 -0.0153 -0.0098 0.0119 -0.0121 0.0004 31. C 3 (S) -0.0140 -0.0464 0.0417 -0.0048 -0.0187 0.0195 -0.0071 -0.0016 32. C 3 (px) 0.0227 0.0051 -0.0272 0.0204 0.0090 -0.0162 0.0212 -0.0021 33. C 3 (py) -0.0632 -0.0038 0.0348 -0.0240 0.0036 0.0306 -0.0363 -0.0005 34. C 3 (pz) -0.0117 0.0058 -0.0238 0.0075 -0.0010 -0.0146 -0.0028 -0.0008 35. C 3 (px) 0.0056 0.0110 -0.0182 0.0160 0.0030 -0.0082 0.0079 -0.0006 36. C 3 (py) -0.0254 -0.0031 0.0242 -0.0092 0.0021 0.0160 -0.0128 -0.0004 37. C 3 (pz) 0.0060 0.0189 -0.0253 0.0001 0.0044 -0.0120 0.0006 0.0004 38. C 3 (d5) -0.0027 -0.0015 0.0005 -0.0001 0.0008 -0.0004 -0.0006 -0.0004 39. C 3 (d2) -0.0008 0.0011 -0.0009 0.0007 -0.0012 -0.0006 -0.0015 -0.0002 40. C 3 (d3) -0.0042 0.0010 0.0071 -0.0037 -0.0002 0.0032 -0.0027 0.0001 41. C 3 (d4) -0.0042 0.0046 0.0107 -0.0062 0.0010 0.0054 -0.0037 0.0001 42. C 3 (d1) 0.0019 0.0002 0.0041 -0.0009 0.0011 0.0001 0.0010 -0.0002 43. C 4 (S) -0.0064 -0.0300 -0.0340 -0.0427 -0.0091 -0.0080 -0.0176 -0.0011 44. C 4 (S) 0.0309 0.0599 0.0705 0.0948 0.0272 0.0250 0.0446 0.0016 45. C 4 (S) 0.0195 0.0777 0.0667 0.0601 0.0300 0.0240 0.0231 0.0020 46. C 4 (px) -0.0529 -0.0620 -0.0882 -0.1028 -0.0256 -0.0298 -0.0589 -0.0086 47. C 4 (py) -0.0645 -0.0951 -0.1087 -0.1374 -0.0301 -0.0267 -0.0565 -0.0081 48. C 4 (pz) -0.0750 -0.1000 -0.1241 -0.1414 -0.0557 -0.0615 -0.0702 0.0108 49. C 4 (px) -0.0137 -0.0018 -0.0551 -0.0417 -0.0015 -0.0195 -0.0220 -0.0025 50. C 4 (py) -0.0222 -0.0591 -0.0625 -0.0527 -0.0181 -0.0198 -0.0185 -0.0043 51. C 4 (pz) -0.0333 -0.0413 -0.0617 -0.0553 -0.0215 -0.0275 -0.0277 0.0039 52. C 4 (d5) 0.0002 0.0087 0.0063 -0.0107 0.0032 0.0030 -0.0051 0.0006 53. C 4 (d2) 0.0053 -0.0060 0.0115 0.0048 -0.0022 0.0049 0.0019 -0.0004 54. C 4 (d3) 0.0071 0.0118 0.0031 0.0016 0.0044 0.0004 0.0013 0.0007 55. C 4 (d4) -0.0019 -0.0096 0.0089 -0.0039 -0.0045 0.0028 -0.0020 0.0003 56. C 4 (d1) 0.0064 -0.0011 0.0005 0.0106 0.0002 0.0002 0.0057 -0.0002 57. C 5 (S) -0.0064 0.0160 0.0548 -0.0249 0.0059 0.0167 -0.0105 0.0026 58. C 5 (S) 0.0311 -0.0353 -0.1149 0.0583 -0.0164 -0.0475 0.0273 -0.0049 59. C 5 (S) 0.0125 -0.0206 -0.1095 0.0174 -0.0168 -0.0364 0.0011 -0.0033 60. C 5 (px) 0.0217 -0.0201 -0.0892 0.0371 -0.0091 -0.0287 0.0027 -0.0010 61. C 5 (py) 0.1022 -0.0849 -0.2504 0.1163 -0.0256 -0.0999 0.0714 -0.0010 62. C 5 (pz) -0.0459 0.0390 0.1014 -0.0415 0.0093 0.0649 -0.0240 0.0100 63. C 5 (px) 0.0058 0.0051 -0.0565 0.0014 -0.0008 -0.0180 -0.0064 0.0008 64. C 5 (py) 0.0316 -0.0568 -0.1115 0.0390 -0.0170 -0.0427 0.0235 -0.0014 65. C 5 (pz) -0.0239 0.0190 0.0406 -0.0207 0.0008 0.0259 -0.0149 0.0049 66. C 5 (d5) -0.0059 0.0020 0.0014 -0.0097 0.0005 0.0007 -0.0054 0.0001 67. C 5 (d2) -0.0033 -0.0081 0.0074 0.0050 -0.0033 0.0030 0.0007 -0.0004 68. C 5 (d3) -0.0048 0.0066 0.0091 0.0096 0.0029 0.0032 0.0041 -0.0002 69. C 5 (d4) -0.0072 0.0107 0.0017 -0.0081 0.0041 0.0019 -0.0043 0.0004 70. C 5 (d1) 0.0046 0.0116 -0.0081 0.0057 0.0048 -0.0037 0.0027 0.0000 71. C 6 (S) -0.1461 -0.0006 0.0005 -0.0023 -0.0086 0.0075 -0.0162 0.0000 72. C 6 (S) 0.1886 0.0008 -0.0000 0.0025 0.0051 -0.0044 0.0096 0.0001 73. C 6 (S) 0.1519 0.0167 -0.0217 0.0588 0.0140 -0.0178 0.0423 -0.0004 74. C 6 (px) 0.0167 0.3959 -0.0040 -0.0023 0.1534 0.0032 -0.0011 0.0087 75. C 6 (py) -0.0217 -0.0040 0.3893 0.0009 0.0004 0.1592 -0.0067 0.0022 76. C 6 (pz) 0.0588 -0.0023 0.0009 0.3895 0.0063 -0.0076 0.1862 -0.0026 77. C 6 (px) 0.0140 0.1534 0.0004 0.0063 0.0641 0.0012 0.0053 0.0026 78. C 6 (py) -0.0178 0.0032 0.1592 -0.0076 0.0012 0.0699 -0.0087 0.0008 79. C 6 (pz) 0.0423 -0.0011 -0.0067 0.1862 0.0053 -0.0087 0.0949 -0.0013 80. C 6 (d5) -0.0004 0.0087 0.0022 -0.0026 0.0026 0.0008 -0.0013 0.0011 81. C 6 (d2) 0.0016 -0.0072 0.0117 0.0117 -0.0025 0.0040 0.0047 -0.0004 82. C 6 (d3) 0.0000 0.0115 0.0108 0.0017 0.0046 0.0036 0.0009 0.0003 83. C 6 (d4) -0.0026 0.0015 0.0087 -0.0097 0.0003 0.0035 -0.0046 0.0005 84. C 6 (d1) 0.0039 0.0065 -0.0051 0.0127 0.0031 -0.0022 0.0066 -0.0005 85. H 7 (S) 0.0197 0.0199 0.0155 0.0222 -0.0010 0.0043 0.0207 0.0018 86. H 7 (S) 0.0179 0.0161 0.0140 0.0177 0.0058 0.0003 0.0138 0.0014 87. H 7 (px) 0.0001 0.0006 0.0003 0.0004 0.0009 -0.0000 0.0000 0.0000 88. H 7 (py) -0.0000 -0.0009 -0.0002 -0.0003 0.0002 -0.0004 -0.0003 -0.0001 89. H 7 (pz) 0.0004 0.0009 0.0001 0.0006 0.0003 0.0006 0.0004 -0.0000 90. H 8 (S) -0.0206 0.0046 -0.0236 -0.0421 -0.0069 -0.0198 -0.0148 0.0125 91. H 8 (S) -0.0145 0.0207 -0.0209 -0.0549 0.0025 -0.0125 -0.0229 0.0065 92. H 8 (px) -0.0015 -0.0035 -0.0020 -0.0023 -0.0016 -0.0011 -0.0012 0.0002 93. H 8 (py) -0.0012 -0.0021 -0.0035 -0.0036 -0.0005 -0.0006 -0.0015 -0.0004 94. H 8 (pz) -0.0013 -0.0020 -0.0028 -0.0048 -0.0008 -0.0009 -0.0026 -0.0004 95. H 9 (S) -0.0414 -0.0026 0.0071 -0.0090 -0.0013 0.0057 -0.0201 -0.0017 96. H 9 (S) -0.0244 -0.0041 0.0091 -0.0027 0.0013 0.0033 -0.0086 -0.0014 97. H 9 (px) 0.0011 0.0000 -0.0008 0.0008 0.0003 -0.0003 0.0008 -0.0001 98. H 9 (py) -0.0013 0.0000 0.0019 -0.0010 0.0002 0.0014 -0.0010 -0.0000 99. H 9 (pz) 0.0025 0.0004 -0.0009 0.0015 0.0004 -0.0009 0.0017 -0.0000 100. H10 (S) -0.0106 0.0350 0.0178 -0.0254 0.0119 0.0148 -0.0000 0.0043 101. H10 (S) -0.0061 0.0449 0.0081 -0.0371 0.0185 0.0067 -0.0098 0.0034 102. H10 (px) 0.0002 -0.0016 -0.0014 0.0016 -0.0009 0.0001 0.0009 0.0001 103. H10 (py) 0.0027 -0.0019 -0.0073 0.0030 -0.0006 -0.0030 0.0019 -0.0000 104. H10 (pz) -0.0010 0.0014 0.0022 -0.0022 0.0005 0.0014 -0.0016 0.0002 105. H11 (S) 0.0024 0.0162 0.0060 0.0100 0.0020 0.0200 0.0014 -0.0014 106. H11 (S) 0.0037 0.0131 0.0021 0.0127 0.0046 0.0097 0.0043 -0.0018 107. H11 (px) 0.0012 0.0010 0.0004 0.0016 0.0003 0.0002 0.0014 0.0000 108. H11 (py) 0.0006 0.0004 -0.0000 -0.0000 -0.0001 0.0000 0.0002 0.0001 109. H11 (pz) 0.0005 -0.0001 0.0001 0.0006 0.0008 -0.0008 0.0006 -0.0000 110. H12 (S) 0.0543 -0.0044 -0.0384 0.0236 -0.0082 -0.0278 0.0299 0.0008 111. H12 (S) 0.0294 -0.0022 -0.0338 0.0210 -0.0012 -0.0189 0.0192 0.0002 112. H12 (px) 0.0007 0.0007 -0.0010 0.0005 0.0004 -0.0006 0.0007 -0.0000 113. H12 (py) 0.0010 0.0000 0.0005 -0.0006 -0.0007 -0.0001 -0.0000 0.0001 114. H12 (pz) -0.0010 0.0001 -0.0006 0.0005 0.0001 -0.0003 -0.0001 -0.0001 115. H13 (S) -0.0123 -0.0187 -0.0387 -0.0055 0.0068 0.0021 0.0032 -0.0114 116. H13 (S) -0.0074 -0.0177 -0.0430 0.0000 -0.0018 -0.0080 0.0014 -0.0052 117. H13 (px) -0.0012 -0.0027 -0.0019 -0.0023 -0.0011 -0.0008 -0.0014 -0.0002 118. H13 (py) -0.0014 -0.0021 -0.0039 -0.0031 -0.0016 -0.0021 -0.0017 0.0005 119. H13 (pz) -0.0018 -0.0023 -0.0031 -0.0051 -0.0010 -0.0011 -0.0022 0.0001 120. H14 (S) -0.0148 0.0125 0.0432 0.0096 0.0042 -0.0014 0.0000 -0.0080 121. H14 (S) -0.0134 0.0120 0.0445 0.0147 0.0054 0.0101 0.0028 -0.0024 122. H14 (px) 0.0005 -0.0017 -0.0020 0.0011 -0.0007 -0.0011 0.0001 -0.0003 123. H14 (py) 0.0025 -0.0014 -0.0072 0.0025 -0.0005 -0.0037 0.0016 -0.0004 124. H14 (pz) -0.0010 0.0005 0.0028 -0.0024 0.0000 0.0007 -0.0012 -0.0002 125. H15 (S) 0.0490 -0.2840 0.1723 -0.1181 -0.1092 0.0671 -0.0574 -0.0042 126. H15 (S) -0.0030 -0.1238 0.0734 -0.0437 -0.0471 0.0279 -0.0233 -0.0020 127. H15 (px) 0.0071 -0.0046 0.0096 -0.0084 -0.0017 0.0038 -0.0037 0.0000 128. H15 (py) -0.0045 0.0097 0.0044 0.0049 0.0037 0.0019 0.0019 0.0002 129. H15 (pz) 0.0038 -0.0089 0.0052 0.0081 -0.0032 0.0018 0.0039 -0.0003 130. H16 (S) 0.0607 0.2174 -0.0603 -0.2705 0.0804 -0.0188 -0.1218 0.0080 131. H16 (S) -0.0027 0.0876 -0.0262 -0.1079 0.0306 -0.0072 -0.0475 0.0046 132. H16 (px) -0.0056 0.0030 0.0012 0.0116 0.0012 0.0005 0.0053 0.0000 133. H16 (py) 0.0014 0.0013 0.0099 -0.0033 0.0004 0.0040 -0.0018 0.0001 134. H16 (pz) 0.0079 0.0127 -0.0035 -0.0058 0.0051 -0.0013 -0.0023 0.0002 135. O17 (S) 0.0044 0.0009 -0.0053 0.0005 -0.0006 -0.0034 -0.0013 0.0001 136. O17 (S) -0.0118 0.0001 0.0119 0.0001 -0.0002 0.0083 -0.0011 0.0000 137. O17 (S) -0.0119 -0.0081 0.0222 -0.0003 -0.0015 0.0112 -0.0016 0.0006 138. O17 (px) -0.0093 0.0031 -0.0223 0.0080 -0.0222 -0.0062 -0.0191 0.0014 139. O17 (py) 0.0459 -0.0047 0.0138 0.0095 0.0159 -0.0119 0.0305 -0.0014 140. O17 (pz) 0.0268 0.0202 -0.0018 -0.0113 -0.0210 0.0039 -0.0165 0.0018 141. O17 (px) -0.0087 -0.0020 -0.0091 0.0090 -0.0169 -0.0003 -0.0129 0.0007 142. O17 (py) 0.0348 -0.0088 0.0129 0.0109 0.0100 -0.0076 0.0237 -0.0013 143. O17 (pz) 0.0189 0.0152 -0.0027 -0.0092 -0.0152 0.0020 -0.0118 0.0014 144. O17 (d5) -0.0005 0.0009 -0.0006 -0.0002 -0.0004 0.0000 -0.0009 0.0000 145. O17 (d2) -0.0002 0.0004 -0.0002 -0.0003 0.0002 -0.0001 -0.0004 0.0001 146. O17 (d3) 0.0005 0.0000 0.0008 -0.0007 -0.0003 0.0003 -0.0006 0.0000 147. O17 (d4) -0.0009 0.0004 0.0005 -0.0004 -0.0000 0.0008 -0.0009 0.0000 148. O17 (d1) 0.0004 -0.0004 -0.0010 0.0007 -0.0010 -0.0004 -0.0000 0.0000 149. O18 (S) -0.0021 0.0003 -0.0008 -0.0004 -0.0020 -0.0003 -0.0035 0.0001 150. O18 (S) 0.0135 -0.0003 0.0018 0.0002 0.0047 -0.0026 0.0073 -0.0001 151. O18 (S) 0.0256 -0.0004 0.0036 0.0060 0.0076 -0.0050 0.0147 -0.0007 152. O18 (px) 0.0499 0.0021 -0.0055 -0.0078 0.0217 -0.0231 0.0144 0.0004 153. O18 (py) 0.0123 -0.0012 -0.0005 0.0092 -0.0025 -0.0035 0.0003 -0.0001 154. O18 (pz) -0.0038 0.0102 0.0015 -0.0049 0.0196 0.0003 -0.0160 0.0002 155. O18 (px) 0.0282 0.0049 -0.0054 -0.0089 0.0153 -0.0147 0.0067 0.0004 156. O18 (py) 0.0092 -0.0001 -0.0009 0.0075 -0.0014 -0.0024 0.0000 -0.0001 157. O18 (pz) -0.0005 0.0082 0.0003 -0.0032 0.0150 -0.0016 -0.0086 0.0000 158. O18 (d5) 0.0010 0.0005 -0.0002 -0.0005 0.0009 -0.0004 -0.0004 0.0000 159. O18 (d2) 0.0014 -0.0002 -0.0001 -0.0001 -0.0001 -0.0006 0.0011 -0.0000 160. O18 (d3) -0.0003 -0.0002 -0.0001 0.0000 -0.0002 -0.0001 -0.0001 0.0000 161. O18 (d4) -0.0018 -0.0001 0.0002 0.0004 -0.0007 0.0007 -0.0003 -0.0000 162. O18 (d1) 0.0004 0.0004 0.0003 0.0002 0.0003 0.0001 0.0003 0.0000 AO 81 82 83 84 85 86 87 88 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0003 -0.0000 0.0003 0.0005 0.0083 0.0116 -0.0001 0.0016 2. C 1 (S) -0.0004 0.0001 -0.0010 -0.0011 -0.0312 -0.0324 0.0013 -0.0028 3. C 1 (S) -0.0043 0.0004 0.0003 -0.0020 -0.0098 -0.0190 0.0010 -0.0035 4. C 1 (px) -0.0000 0.0001 -0.0005 0.0016 0.0099 -0.0145 -0.0011 0.0011 5. C 1 (py) -0.0016 0.0013 -0.0004 0.0001 -0.0288 -0.0314 0.0017 -0.0057 6. C 1 (pz) -0.0012 0.0005 -0.0017 -0.0005 -0.0182 -0.0040 0.0019 -0.0038 7. C 1 (px) 0.0016 0.0001 -0.0006 -0.0002 0.0094 0.0148 -0.0003 0.0003 8. C 1 (py) -0.0006 0.0002 0.0003 -0.0009 0.0030 0.0107 0.0006 -0.0016 9. C 1 (pz) 0.0000 -0.0005 -0.0005 -0.0002 -0.0111 -0.0069 0.0005 -0.0008 10. C 1 (d5) -0.0002 0.0001 -0.0005 0.0002 -0.0065 -0.0060 0.0002 0.0001 11. C 1 (d2) -0.0001 0.0001 0.0001 -0.0001 0.0069 0.0049 0.0000 -0.0003 12. C 1 (d3) -0.0001 0.0002 0.0000 -0.0001 0.0062 -0.0027 -0.0004 -0.0005 13. C 1 (d4) 0.0001 -0.0000 0.0004 0.0000 -0.0158 -0.0044 0.0006 0.0008 14. C 1 (d1) -0.0002 -0.0000 -0.0002 -0.0001 0.0073 0.0120 0.0002 -0.0003 15. C 2 (S) -0.0013 0.0008 -0.0014 -0.0003 -0.0717 -0.0052 0.0089 0.0084 16. C 2 (S) 0.0024 -0.0023 0.0036 -0.0005 0.1429 0.0140 -0.0129 -0.0116 17. C 2 (S) 0.0052 -0.0015 0.0018 -0.0014 0.0612 -0.0166 -0.0080 -0.0061 18. C 2 (px) -0.0079 0.0039 -0.0081 -0.0000 0.2493 0.0819 -0.0044 -0.0125 19. C 2 (py) 0.0020 -0.0021 0.0032 -0.0003 0.2538 0.1080 -0.0129 -0.0030 20. C 2 (pz) -0.0039 0.0002 -0.0039 0.0007 -0.0230 -0.0039 0.0008 -0.0002 21. C 2 (px) -0.0046 0.0019 -0.0037 0.0015 0.0969 0.0245 -0.0013 -0.0049 22. C 2 (py) 0.0006 -0.0014 0.0016 -0.0006 0.1089 0.0435 -0.0055 -0.0012 23. C 2 (pz) -0.0025 0.0007 -0.0010 -0.0000 0.0091 0.0096 -0.0000 -0.0006 24. C 2 (d5) 0.0000 -0.0001 -0.0000 0.0002 -0.0066 -0.0031 0.0002 0.0002 25. C 2 (d2) 0.0006 0.0000 0.0001 0.0005 -0.0009 -0.0000 -0.0002 0.0002 26. C 2 (d3) -0.0000 0.0001 0.0001 -0.0003 0.0002 0.0004 0.0001 -0.0002 27. C 2 (d4) 0.0004 0.0003 0.0003 -0.0000 0.0025 0.0012 -0.0002 0.0002 28. C 2 (d1) 0.0002 0.0000 0.0002 -0.0001 0.0129 0.0063 -0.0004 -0.0002 29. C 3 (S) -0.0004 0.0008 0.0009 0.0018 -0.0031 0.0013 0.0001 -0.0005 30. C 3 (S) 0.0018 -0.0024 -0.0016 -0.0049 0.0142 0.0038 -0.0005 0.0007 31. C 3 (S) 0.0039 -0.0030 -0.0010 -0.0043 -0.0091 -0.0037 0.0000 0.0016 32. C 3 (px) -0.0015 0.0046 0.0021 0.0065 0.0098 0.0015 -0.0009 0.0012 33. C 3 (py) 0.0024 -0.0039 -0.0031 -0.0041 0.0126 0.0120 -0.0002 0.0000 34. C 3 (pz) -0.0026 0.0049 0.0027 0.0067 0.0133 0.0226 0.0003 -0.0004 35. C 3 (px) -0.0003 0.0020 -0.0006 0.0029 0.0027 0.0008 -0.0002 0.0003 36. C 3 (py) 0.0014 -0.0019 -0.0008 -0.0021 -0.0060 0.0019 0.0002 0.0007 37. C 3 (pz) -0.0023 0.0017 0.0012 0.0031 0.0231 0.0154 -0.0006 -0.0005 38. C 3 (d5) 0.0004 0.0005 -0.0004 -0.0001 0.0007 0.0006 0.0001 -0.0001 39. C 3 (d2) 0.0003 0.0000 -0.0007 0.0001 0.0005 0.0009 0.0000 -0.0000 40. C 3 (d3) -0.0000 0.0006 0.0004 0.0001 -0.0010 -0.0009 0.0000 -0.0001 41. C 3 (d4) -0.0002 0.0003 0.0002 0.0001 0.0014 0.0001 -0.0001 0.0000 42. C 3 (d1) 0.0003 0.0005 0.0002 -0.0002 0.0017 0.0034 -0.0000 0.0001 43. C 4 (S) -0.0044 -0.0060 0.0017 -0.0050 0.0084 0.0030 0.0011 -0.0002 44. C 4 (S) 0.0077 0.0103 -0.0029 0.0082 -0.0284 -0.0075 -0.0013 0.0014 45. C 4 (S) 0.0059 0.0080 0.0001 0.0054 -0.0088 -0.0002 -0.0015 0.0008 46. C 4 (px) 0.0031 -0.0120 0.0079 0.0012 -0.0488 -0.0367 -0.0060 0.0029 47. C 4 (py) -0.0106 -0.0031 -0.0091 0.0012 -0.0137 -0.0227 0.0017 -0.0014 48. C 4 (pz) -0.0062 -0.0022 0.0040 -0.0123 -0.0023 0.0039 -0.0012 0.0006 49. C 4 (px) -0.0003 -0.0053 0.0036 0.0013 -0.0097 -0.0106 -0.0029 0.0010 50. C 4 (py) -0.0046 -0.0019 -0.0051 0.0005 -0.0054 -0.0081 0.0010 -0.0008 51. C 4 (pz) -0.0029 -0.0017 0.0015 -0.0046 -0.0129 -0.0046 -0.0001 0.0005 52. C 4 (d5) -0.0005 0.0005 0.0003 -0.0004 -0.0030 -0.0002 0.0003 0.0001 53. C 4 (d2) 0.0010 -0.0003 0.0004 0.0000 0.0019 0.0006 -0.0005 -0.0001 54. C 4 (d3) -0.0001 0.0005 0.0002 -0.0000 0.0071 0.0038 -0.0001 -0.0001 55. C 4 (d4) 0.0005 -0.0001 0.0007 -0.0006 0.0128 0.0046 -0.0008 -0.0004 56. C 4 (d1) 0.0001 -0.0000 -0.0006 0.0004 0.0074 0.0039 -0.0000 -0.0001 57. C 5 (S) 0.0016 0.0045 0.0057 -0.0050 -0.0002 0.0013 -0.0000 -0.0001 58. C 5 (S) -0.0026 -0.0079 -0.0097 0.0083 -0.0046 -0.0080 0.0001 0.0001 59. C 5 (S) -0.0033 -0.0071 -0.0081 0.0048 0.0067 -0.0083 -0.0005 -0.0009 60. C 5 (px) 0.0071 -0.0058 -0.0101 -0.0103 0.0013 -0.0010 0.0000 -0.0003 61. C 5 (py) -0.0065 -0.0116 -0.0027 0.0072 -0.0053 -0.0079 -0.0003 0.0001 62. C 5 (pz) -0.0059 -0.0088 0.0096 -0.0067 -0.0019 -0.0084 -0.0000 -0.0002 63. C 5 (px) 0.0010 -0.0025 -0.0043 -0.0045 0.0175 0.0044 -0.0005 -0.0011 64. C 5 (py) -0.0028 -0.0058 -0.0013 0.0025 -0.0083 -0.0087 0.0000 0.0001 65. C 5 (pz) -0.0022 -0.0032 0.0034 -0.0035 0.0062 0.0002 -0.0001 -0.0003 66. C 5 (d5) -0.0003 0.0002 0.0002 -0.0001 -0.0003 0.0004 0.0000 -0.0000 67. C 5 (d2) 0.0010 0.0000 -0.0005 -0.0005 0.0009 0.0011 -0.0000 0.0000 68. C 5 (d3) 0.0004 0.0009 -0.0001 0.0007 0.0013 0.0011 0.0000 -0.0000 69. C 5 (d4) -0.0006 0.0001 0.0004 -0.0001 0.0009 -0.0000 -0.0000 -0.0000 70. C 5 (d1) -0.0002 0.0004 -0.0003 0.0008 0.0014 0.0013 0.0000 -0.0001 71. C 6 (S) -0.0013 -0.0001 0.0021 -0.0028 -0.0067 -0.0050 0.0000 -0.0000 72. C 6 (S) 0.0018 -0.0008 -0.0013 0.0016 0.0167 0.0102 -0.0002 -0.0005 73. C 6 (S) 0.0016 0.0000 -0.0026 0.0039 0.0197 0.0179 0.0001 -0.0000 74. C 6 (px) -0.0072 0.0115 0.0015 0.0065 0.0199 0.0161 0.0006 -0.0009 75. C 6 (py) 0.0117 0.0108 0.0087 -0.0051 0.0155 0.0140 0.0003 -0.0002 76. C 6 (pz) 0.0117 0.0017 -0.0097 0.0127 0.0222 0.0177 0.0004 -0.0003 77. C 6 (px) -0.0025 0.0046 0.0003 0.0031 -0.0010 0.0058 0.0009 0.0002 78. C 6 (py) 0.0040 0.0036 0.0035 -0.0022 0.0043 0.0003 -0.0000 -0.0004 79. C 6 (pz) 0.0047 0.0009 -0.0046 0.0066 0.0207 0.0138 0.0000 -0.0003 80. C 6 (d5) -0.0004 0.0003 0.0005 -0.0005 0.0018 0.0014 0.0000 -0.0001 81. C 6 (d2) 0.0015 0.0002 -0.0001 -0.0000 -0.0017 -0.0001 -0.0001 0.0002 82. C 6 (d3) 0.0002 0.0015 -0.0001 0.0003 0.0007 0.0012 0.0001 -0.0001 83. C 6 (d4) -0.0001 -0.0001 0.0013 -0.0005 -0.0008 -0.0002 -0.0001 0.0001 84. C 6 (d1) -0.0000 0.0003 -0.0005 0.0016 -0.0007 -0.0006 -0.0000 0.0000 85. H 7 (S) -0.0017 0.0007 -0.0008 -0.0007 0.3821 0.1293 -0.0168 -0.0149 86. H 7 (S) -0.0001 0.0012 -0.0002 -0.0006 0.1293 0.0610 -0.0046 -0.0042 87. H 7 (px) -0.0001 0.0001 -0.0001 -0.0000 -0.0168 -0.0046 0.0010 0.0007 88. H 7 (py) 0.0002 -0.0001 0.0001 0.0000 -0.0149 -0.0042 0.0007 0.0009 89. H 7 (pz) -0.0001 -0.0000 -0.0001 0.0000 0.0010 -0.0002 -0.0001 -0.0001 90. H 8 (S) -0.0054 0.0102 -0.0034 -0.0053 0.0199 0.0184 0.0018 -0.0012 91. H 8 (S) -0.0050 0.0036 -0.0000 -0.0038 0.0255 0.0126 0.0006 -0.0012 92. H 8 (px) 0.0001 0.0002 -0.0001 -0.0001 -0.0025 -0.0008 -0.0000 0.0001 93. H 8 (py) -0.0003 -0.0003 -0.0002 0.0001 -0.0010 -0.0012 0.0000 -0.0000 94. H 8 (pz) -0.0001 -0.0007 0.0004 -0.0002 -0.0008 -0.0007 -0.0001 0.0001 95. H 9 (S) 0.0003 0.0031 -0.0001 0.0020 0.0129 0.0186 0.0003 -0.0002 96. H 9 (S) 0.0005 0.0031 -0.0004 0.0016 -0.0068 0.0026 0.0009 -0.0003 97. H 9 (px) -0.0000 0.0001 0.0000 0.0002 -0.0008 -0.0008 -0.0000 0.0000 98. H 9 (py) 0.0001 -0.0001 -0.0001 -0.0002 -0.0012 -0.0010 -0.0000 -0.0000 99. H 9 (pz) 0.0000 0.0001 0.0000 0.0001 -0.0010 -0.0010 0.0000 -0.0000 100. H10 (S) -0.0118 -0.0052 0.0076 0.0086 -0.0043 -0.0094 -0.0001 0.0001 101. H10 (S) -0.0066 -0.0008 0.0052 0.0025 0.0034 -0.0019 -0.0001 -0.0002 102. H10 (px) -0.0004 -0.0006 0.0000 0.0004 -0.0007 -0.0008 0.0000 0.0000 103. H10 (py) -0.0001 -0.0003 -0.0001 0.0001 -0.0003 -0.0002 -0.0000 0.0000 104. H10 (pz) 0.0002 0.0000 0.0001 -0.0007 -0.0004 -0.0002 0.0000 -0.0000 105. H11 (S) -0.0017 -0.0007 -0.0020 0.0017 -0.0370 -0.0321 -0.0020 -0.0040 106. H11 (S) -0.0007 -0.0004 -0.0019 0.0020 -0.0404 -0.0183 0.0010 0.0002 107. H11 (px) -0.0002 0.0001 -0.0003 0.0000 0.0090 0.0028 -0.0003 -0.0005 108. H11 (py) 0.0000 -0.0001 0.0001 -0.0001 0.0091 0.0033 -0.0005 -0.0003 109. H11 (pz) 0.0000 0.0001 -0.0000 0.0000 -0.0020 0.0014 0.0005 0.0006 110. H12 (S) -0.0012 0.0006 0.0013 0.0007 -0.0054 -0.0031 0.0002 0.0004 111. H12 (S) -0.0009 -0.0007 0.0003 0.0009 -0.0102 -0.0019 0.0004 0.0004 112. H12 (px) -0.0001 0.0001 0.0001 0.0002 0.0002 -0.0001 -0.0000 0.0000 113. H12 (py) -0.0000 0.0001 0.0000 -0.0001 0.0001 -0.0001 0.0000 0.0000 114. H12 (pz) -0.0000 0.0002 0.0000 0.0002 0.0002 0.0007 0.0000 -0.0000 115. H13 (S) -0.0018 0.0007 -0.0096 0.0106 -0.0533 -0.0376 0.0010 0.0003 116. H13 (S) -0.0018 -0.0019 -0.0042 0.0041 -0.0391 -0.0246 0.0012 0.0005 117. H13 (px) 0.0001 -0.0004 0.0003 -0.0001 -0.0007 -0.0005 -0.0002 0.0001 118. H13 (py) -0.0003 -0.0004 0.0004 -0.0007 0.0011 0.0010 0.0001 -0.0000 119. H13 (pz) -0.0002 0.0001 -0.0002 -0.0000 -0.0002 -0.0004 -0.0001 -0.0000 120. H14 (S) 0.0054 0.0104 -0.0075 0.0079 0.0071 0.0107 0.0002 0.0001 121. H14 (S) 0.0035 0.0062 -0.0021 0.0024 0.0105 0.0098 0.0001 -0.0003 122. H14 (px) 0.0004 0.0000 -0.0005 -0.0001 -0.0006 -0.0002 0.0000 0.0000 123. H14 (py) -0.0001 0.0000 -0.0005 0.0006 -0.0001 -0.0001 0.0000 0.0000 124. H14 (pz) -0.0000 0.0001 -0.0002 0.0003 0.0001 0.0000 0.0000 -0.0000 125. H15 (S) 0.0087 -0.0052 0.0055 -0.0112 -0.0124 -0.0079 -0.0007 0.0008 126. H15 (S) 0.0049 -0.0027 0.0027 -0.0056 -0.0121 -0.0048 -0.0004 0.0009 127. H15 (px) 0.0002 0.0001 0.0003 -0.0003 0.0010 0.0004 -0.0000 -0.0000 128. H15 (py) 0.0001 0.0004 0.0001 0.0002 0.0012 0.0008 -0.0000 -0.0000 129. H15 (pz) 0.0006 -0.0001 -0.0002 0.0001 0.0007 0.0004 -0.0000 -0.0000 130. H16 (S) -0.0144 0.0032 0.0062 -0.0040 0.0085 0.0023 0.0000 -0.0008 131. H16 (S) -0.0077 0.0017 0.0028 -0.0017 0.0076 0.0016 0.0002 -0.0007 132. H16 (px) 0.0002 0.0002 -0.0002 0.0003 0.0007 0.0005 0.0000 -0.0000 133. H16 (py) 0.0002 0.0003 0.0003 -0.0002 0.0006 0.0005 0.0000 0.0000 134. H16 (pz) -0.0004 0.0002 0.0000 0.0002 0.0008 0.0005 0.0000 -0.0000 135. O17 (S) -0.0003 -0.0001 -0.0003 0.0001 -0.0048 -0.0071 -0.0001 0.0002 136. O17 (S) -0.0002 0.0005 0.0008 0.0005 0.0084 0.0111 0.0001 -0.0008 137. O17 (S) -0.0003 0.0006 0.0018 0.0006 0.0227 0.0295 0.0000 -0.0016 138. O17 (px) 0.0009 -0.0010 -0.0030 0.0005 0.0027 0.0127 0.0003 -0.0012 139. O17 (py) 0.0011 -0.0014 0.0016 -0.0027 0.0462 0.0597 -0.0012 0.0021 140. O17 (pz) 0.0003 -0.0010 -0.0019 0.0017 0.0160 0.0079 -0.0017 0.0021 141. O17 (px) 0.0014 -0.0008 -0.0025 0.0002 -0.0053 0.0048 0.0004 -0.0006 142. O17 (py) 0.0012 -0.0006 0.0011 -0.0015 0.0335 0.0429 -0.0009 0.0017 143. O17 (pz) 0.0002 -0.0010 -0.0015 0.0008 0.0144 0.0069 -0.0013 0.0015 144. O17 (d5) -0.0001 0.0001 -0.0000 0.0002 0.0004 -0.0000 -0.0000 -0.0000 145. O17 (d2) -0.0000 -0.0001 -0.0001 -0.0001 -0.0008 -0.0002 0.0001 -0.0001 146. O17 (d3) 0.0000 -0.0001 -0.0001 -0.0000 0.0005 0.0007 -0.0000 0.0000 147. O17 (d4) 0.0000 -0.0000 -0.0001 -0.0000 0.0002 -0.0011 -0.0000 0.0000 148. O17 (d1) -0.0000 0.0000 -0.0000 0.0001 -0.0013 -0.0008 0.0000 0.0000 149. O18 (S) -0.0002 -0.0000 0.0002 -0.0003 0.0038 -0.0067 0.0005 -0.0000 150. O18 (S) 0.0005 -0.0001 0.0001 0.0002 -0.0074 0.0175 -0.0007 0.0007 151. O18 (S) 0.0010 -0.0005 0.0002 0.0007 -0.0138 0.0240 -0.0005 0.0011 152. O18 (px) 0.0000 0.0003 0.0013 -0.0007 0.0114 0.0502 0.0010 -0.0017 153. O18 (py) 0.0002 -0.0011 -0.0005 0.0002 -0.0340 0.0508 0.0039 -0.0028 154. O18 (pz) 0.0006 -0.0001 0.0027 0.0003 -0.0209 -0.0034 0.0013 -0.0000 155. O18 (px) -0.0003 0.0003 0.0011 -0.0005 0.0052 0.0301 0.0006 -0.0011 156. O18 (py) 0.0004 -0.0009 -0.0003 0.0003 -0.0265 0.0347 0.0027 -0.0014 157. O18 (pz) 0.0004 0.0000 0.0022 0.0002 -0.0124 0.0010 0.0009 0.0002 158. O18 (d5) -0.0000 0.0000 0.0000 0.0000 -0.0008 0.0005 0.0001 -0.0001 159. O18 (d2) -0.0000 -0.0000 -0.0000 -0.0000 0.0007 0.0014 -0.0000 0.0000 160. O18 (d3) -0.0000 0.0000 -0.0000 0.0000 -0.0005 0.0004 0.0001 -0.0001 161. O18 (d4) 0.0000 -0.0000 -0.0000 0.0000 -0.0005 -0.0016 -0.0000 0.0001 162. O18 (d1) 0.0000 0.0000 0.0000 -0.0000 0.0019 -0.0005 -0.0001 0.0002 AO 89 90 91 92 93 94 95 96 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0008 -0.0068 -0.0051 0.0001 -0.0007 0.0000 0.0044 0.0024 2. C 1 (S) -0.0024 0.0200 0.0130 0.0000 0.0010 -0.0006 -0.0173 -0.0107 3. C 1 (S) -0.0016 0.0370 0.0302 -0.0005 0.0008 -0.0004 -0.0430 -0.0211 4. C 1 (px) 0.0022 -0.0155 -0.0147 0.0005 0.0002 0.0003 0.0125 0.0146 5. C 1 (py) -0.0042 0.0248 0.0222 -0.0004 0.0002 -0.0002 0.0184 0.0241 6. C 1 (pz) -0.0014 0.0182 0.0147 -0.0005 0.0002 -0.0004 -0.0263 -0.0124 7. C 1 (px) 0.0000 0.0087 -0.0014 0.0009 -0.0007 -0.0005 0.0062 0.0054 8. C 1 (py) -0.0008 0.0154 0.0069 0.0003 -0.0004 -0.0003 -0.0212 -0.0115 9. C 1 (pz) -0.0000 -0.0019 -0.0025 0.0002 0.0003 0.0000 -0.0329 -0.0175 10. C 1 (d5) 0.0005 0.0012 0.0006 -0.0001 0.0002 -0.0002 -0.0013 -0.0011 11. C 1 (d2) -0.0003 0.0007 0.0007 -0.0001 -0.0001 -0.0000 0.0040 0.0046 12. C 1 (d3) 0.0002 -0.0001 0.0010 -0.0002 0.0000 -0.0000 0.0059 0.0061 13. C 1 (d4) 0.0002 -0.0013 -0.0020 0.0002 -0.0000 0.0001 -0.0008 -0.0003 14. C 1 (d1) 0.0000 0.0006 -0.0012 -0.0001 0.0001 -0.0002 0.0001 -0.0009 15. C 2 (S) -0.0017 0.0095 0.0068 -0.0011 0.0007 -0.0003 0.0011 0.0005 16. C 2 (S) 0.0020 -0.0298 -0.0135 0.0016 -0.0012 0.0017 -0.0177 -0.0081 17. C 2 (S) -0.0002 -0.0108 -0.0066 0.0022 -0.0008 0.0009 0.0319 0.0232 18. C 2 (px) 0.0009 0.0496 0.0517 -0.0073 0.0022 -0.0028 0.0172 0.0079 19. C 2 (py) -0.0002 -0.0094 -0.0071 0.0019 -0.0013 0.0006 0.0062 -0.0153 20. C 2 (pz) 0.0117 -0.0143 -0.0220 -0.0015 0.0015 -0.0014 -0.0189 -0.0039 21. C 2 (px) 0.0008 0.0094 0.0188 -0.0040 0.0013 -0.0011 0.0081 0.0068 22. C 2 (py) 0.0003 -0.0078 -0.0048 0.0006 -0.0004 0.0004 -0.0277 -0.0227 23. C 2 (pz) 0.0051 0.0040 -0.0028 -0.0008 0.0001 -0.0008 -0.0215 -0.0097 24. C 2 (d5) 0.0003 -0.0101 -0.0046 -0.0004 0.0002 0.0003 -0.0003 0.0006 25. C 2 (d2) -0.0000 -0.0092 -0.0053 -0.0001 0.0000 0.0001 -0.0014 -0.0010 26. C 2 (d3) -0.0004 0.0065 0.0042 0.0000 -0.0003 -0.0001 -0.0010 -0.0003 27. C 2 (d4) -0.0000 0.0062 0.0019 0.0004 -0.0005 -0.0002 -0.0003 0.0002 28. C 2 (d1) 0.0002 -0.0057 -0.0012 -0.0006 -0.0003 0.0003 0.0036 0.0010 29. C 3 (S) -0.0002 0.0012 -0.0004 0.0001 0.0002 -0.0002 -0.0707 -0.0003 30. C 3 (S) 0.0002 0.0007 0.0016 -0.0001 0.0003 0.0002 0.1420 0.0080 31. C 3 (S) 0.0002 -0.0259 -0.0151 -0.0002 0.0004 0.0012 0.0774 0.0009 32. C 3 (px) 0.0010 0.0005 0.0002 -0.0002 -0.0003 -0.0003 0.0414 0.0195 33. C 3 (py) -0.0001 -0.0036 -0.0016 -0.0001 0.0002 0.0008 0.1555 0.0700 34. C 3 (pz) -0.0013 -0.0017 0.0019 -0.0007 -0.0003 -0.0000 0.3223 0.1399 35. C 3 (px) 0.0004 0.0033 0.0013 -0.0001 -0.0003 -0.0003 0.0179 0.0088 36. C 3 (py) 0.0004 -0.0105 -0.0051 -0.0003 0.0001 0.0007 0.0536 0.0208 37. C 3 (pz) -0.0005 0.0032 0.0048 -0.0003 0.0001 -0.0002 0.1094 0.0407 38. C 3 (d5) -0.0000 0.0005 -0.0003 -0.0000 -0.0000 -0.0000 0.0145 0.0103 39. C 3 (d2) -0.0001 -0.0001 -0.0003 0.0000 -0.0000 -0.0000 0.0034 0.0007 40. C 3 (d3) -0.0001 0.0013 0.0010 -0.0000 -0.0001 -0.0000 0.0109 0.0064 41. C 3 (d4) 0.0001 0.0013 0.0014 -0.0000 -0.0001 -0.0000 -0.0037 -0.0026 42. C 3 (d1) 0.0001 0.0005 -0.0003 0.0000 -0.0001 -0.0000 0.0032 0.0004 43. C 4 (S) 0.0007 -0.0689 -0.0039 -0.0072 0.0011 0.0096 0.0009 0.0000 44. C 4 (S) -0.0012 0.1356 0.0135 0.0102 -0.0021 -0.0135 -0.0053 -0.0004 45. C 4 (S) -0.0007 0.0605 -0.0005 0.0055 -0.0026 -0.0072 0.0091 0.0079 46. C 4 (px) -0.0023 -0.2101 -0.0947 0.0010 0.0042 0.0113 -0.0080 -0.0144 47. C 4 (py) 0.0017 0.0555 0.0204 0.0034 0.0110 -0.0045 0.0051 0.0004 48. C 4 (pz) -0.0014 0.2771 0.1284 0.0116 -0.0051 -0.0045 -0.0111 -0.0038 49. C 4 (px) -0.0008 -0.0837 -0.0357 0.0003 0.0017 0.0046 -0.0106 -0.0120 50. C 4 (py) 0.0005 0.0279 0.0108 0.0014 0.0050 -0.0020 0.0003 -0.0001 51. C 4 (pz) -0.0005 0.1032 0.0467 0.0047 -0.0014 -0.0017 -0.0057 -0.0017 52. C 4 (d5) 0.0002 0.0068 0.0040 0.0000 -0.0001 -0.0002 -0.0004 0.0002 53. C 4 (d2) 0.0003 -0.0140 -0.0080 -0.0002 -0.0001 0.0004 -0.0012 -0.0008 54. C 4 (d3) -0.0002 0.0055 0.0038 -0.0002 -0.0004 -0.0002 -0.0002 -0.0004 55. C 4 (d4) -0.0002 0.0040 0.0020 0.0003 -0.0004 0.0001 0.0004 0.0001 56. C 4 (d1) 0.0001 -0.0028 -0.0020 -0.0003 0.0001 -0.0002 0.0011 -0.0001 57. C 5 (S) -0.0002 0.0041 0.0023 0.0001 0.0001 -0.0004 0.0107 0.0084 58. C 5 (S) 0.0002 -0.0150 -0.0083 0.0000 0.0009 0.0007 -0.0360 -0.0184 59. C 5 (S) 0.0003 -0.0175 -0.0069 -0.0001 0.0023 0.0008 -0.0224 -0.0182 60. C 5 (px) 0.0002 -0.0042 -0.0127 0.0006 0.0011 0.0001 -0.0301 -0.0331 61. C 5 (py) 0.0003 -0.0231 -0.0153 0.0002 0.0024 0.0006 0.0056 -0.0090 62. C 5 (pz) 0.0001 -0.0018 0.0125 -0.0007 0.0003 0.0003 -0.0518 -0.0582 63. C 5 (px) -0.0001 0.0157 0.0059 0.0005 0.0006 -0.0004 -0.0034 -0.0090 64. C 5 (py) -0.0001 -0.0144 -0.0088 0.0002 0.0017 0.0006 0.0251 0.0099 65. C 5 (pz) -0.0004 0.0145 0.0136 -0.0000 -0.0004 -0.0000 -0.0224 -0.0252 66. C 5 (d5) -0.0001 0.0024 0.0020 0.0001 0.0000 0.0001 0.0114 0.0058 67. C 5 (d2) -0.0001 -0.0013 -0.0020 0.0000 -0.0001 -0.0000 0.0102 0.0035 68. C 5 (d3) 0.0000 -0.0008 -0.0012 -0.0001 -0.0002 -0.0002 0.0024 0.0033 69. C 5 (d4) 0.0000 0.0015 0.0021 -0.0000 0.0001 0.0000 0.0031 0.0007 70. C 5 (d1) 0.0000 -0.0003 0.0000 -0.0001 -0.0001 -0.0001 0.0055 0.0038 71. C 6 (S) -0.0002 0.0074 0.0058 0.0003 0.0007 0.0006 0.0043 0.0027 72. C 6 (S) 0.0003 -0.0278 -0.0142 -0.0016 -0.0014 -0.0006 -0.0039 -0.0062 73. C 6 (S) 0.0004 -0.0206 -0.0145 -0.0015 -0.0012 -0.0013 -0.0414 -0.0244 74. C 6 (px) 0.0009 0.0046 0.0207 -0.0035 -0.0021 -0.0020 -0.0026 -0.0041 75. C 6 (py) 0.0001 -0.0236 -0.0209 -0.0020 -0.0035 -0.0028 0.0071 0.0091 76. C 6 (pz) 0.0006 -0.0421 -0.0549 -0.0023 -0.0036 -0.0048 -0.0090 -0.0027 77. C 6 (px) 0.0003 -0.0069 0.0025 -0.0016 -0.0005 -0.0008 -0.0013 0.0013 78. C 6 (py) 0.0006 -0.0198 -0.0125 -0.0011 -0.0006 -0.0009 0.0057 0.0033 79. C 6 (pz) 0.0004 -0.0148 -0.0229 -0.0012 -0.0015 -0.0026 -0.0201 -0.0086 80. C 6 (d5) -0.0000 0.0125 0.0065 0.0002 -0.0004 -0.0004 -0.0017 -0.0014 81. C 6 (d2) -0.0001 -0.0054 -0.0050 0.0001 -0.0003 -0.0001 0.0003 0.0005 82. C 6 (d3) -0.0000 0.0102 0.0036 0.0002 -0.0003 -0.0007 0.0031 0.0031 83. C 6 (d4) -0.0001 -0.0034 -0.0000 -0.0001 -0.0002 0.0004 -0.0001 -0.0004 84. C 6 (d1) 0.0000 -0.0053 -0.0038 -0.0001 0.0001 -0.0002 0.0020 0.0016 85. H 7 (S) 0.0010 0.0199 0.0255 -0.0025 -0.0010 -0.0008 0.0129 -0.0068 86. H 7 (S) -0.0002 0.0184 0.0126 -0.0008 -0.0012 -0.0007 0.0186 0.0026 87. H 7 (px) -0.0001 0.0018 0.0006 -0.0000 0.0000 -0.0001 0.0003 0.0009 88. H 7 (py) -0.0001 -0.0012 -0.0012 0.0001 -0.0000 0.0001 -0.0002 -0.0003 89. H 7 (pz) 0.0004 -0.0007 -0.0007 -0.0001 0.0001 -0.0000 -0.0007 -0.0004 90. H 8 (S) -0.0007 0.3847 0.1582 0.0126 -0.0051 -0.0163 -0.0025 0.0055 91. H 8 (S) -0.0007 0.1582 0.0778 0.0038 -0.0021 -0.0051 0.0001 0.0015 92. H 8 (px) -0.0001 0.0126 0.0038 0.0008 -0.0001 -0.0006 -0.0006 -0.0001 93. H 8 (py) 0.0001 -0.0051 -0.0021 -0.0001 0.0004 0.0001 -0.0002 -0.0003 94. H 8 (pz) -0.0000 -0.0163 -0.0051 -0.0006 0.0001 0.0011 0.0002 -0.0002 95. H 9 (S) -0.0007 -0.0025 0.0001 -0.0006 -0.0002 0.0002 0.3913 0.1577 96. H 9 (S) -0.0004 0.0055 0.0015 -0.0001 -0.0003 -0.0002 0.1577 0.0829 97. H 9 (px) 0.0001 -0.0010 -0.0006 -0.0000 0.0000 0.0000 -0.0018 -0.0005 98. H 9 (py) 0.0001 -0.0002 -0.0003 0.0000 0.0000 0.0000 -0.0076 -0.0016 99. H 9 (pz) 0.0000 -0.0001 -0.0002 0.0000 -0.0000 -0.0000 -0.0204 -0.0062 100. H10 (S) 0.0002 -0.0009 0.0163 -0.0008 0.0002 0.0005 -0.0341 -0.0218 101. H10 (S) 0.0002 0.0120 0.0161 -0.0002 0.0001 -0.0000 -0.0150 -0.0079 102. H10 (px) 0.0000 -0.0012 -0.0001 -0.0000 0.0000 0.0001 -0.0022 -0.0019 103. H10 (py) 0.0000 -0.0005 -0.0004 0.0000 0.0001 0.0000 -0.0008 -0.0009 104. H10 (pz) 0.0000 0.0003 -0.0000 0.0000 0.0000 -0.0000 -0.0013 -0.0013 105. H11 (S) 0.0109 -0.0527 -0.0396 -0.0010 0.0015 0.0002 -0.0151 0.0020 106. H11 (S) 0.0042 -0.0416 -0.0267 -0.0011 0.0016 0.0003 -0.0063 -0.0007 107. H11 (px) 0.0001 0.0017 0.0015 -0.0002 0.0001 -0.0001 -0.0020 -0.0010 108. H11 (py) 0.0002 -0.0002 -0.0004 0.0001 -0.0001 0.0000 -0.0025 -0.0012 109. H11 (pz) -0.0005 0.0010 0.0011 -0.0001 0.0000 0.0000 0.0021 0.0007 110. H12 (S) 0.0002 -0.0002 -0.0011 0.0001 0.0001 -0.0004 -0.0444 -0.0516 111. H12 (S) 0.0003 -0.0059 -0.0041 -0.0001 0.0001 0.0000 -0.0395 -0.0261 112. H12 (px) 0.0000 0.0002 0.0002 -0.0000 -0.0000 -0.0000 0.0024 0.0005 113. H12 (py) -0.0000 0.0004 0.0003 -0.0000 -0.0000 -0.0000 0.0056 -0.0004 114. H12 (pz) -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0107 0.0051 115. H13 (S) 0.0013 -0.0378 -0.0470 0.0032 0.0104 -0.0064 0.0051 0.0003 116. H13 (S) 0.0011 -0.0415 -0.0268 -0.0001 0.0048 -0.0007 0.0018 -0.0003 117. H13 (px) -0.0001 -0.0074 -0.0028 -0.0001 0.0000 0.0005 -0.0001 -0.0003 118. H13 (py) 0.0000 0.0009 0.0029 -0.0003 -0.0003 0.0006 -0.0004 -0.0001 119. H13 (pz) -0.0000 0.0104 0.0035 0.0006 0.0001 -0.0006 -0.0003 -0.0003 120. H14 (S) -0.0002 0.0072 -0.0029 -0.0000 -0.0019 -0.0006 0.0500 0.0560 121. H14 (S) -0.0004 0.0104 0.0013 -0.0001 -0.0015 -0.0008 0.0585 0.0429 122. H14 (px) 0.0000 -0.0001 -0.0006 0.0000 0.0000 -0.0000 -0.0008 -0.0001 123. H14 (py) -0.0000 0.0004 -0.0001 0.0000 0.0000 -0.0000 0.0003 0.0012 124. H14 (pz) -0.0000 0.0006 0.0006 0.0000 -0.0001 0.0000 -0.0010 0.0005 125. H15 (S) -0.0010 -0.0227 -0.0181 0.0017 0.0001 0.0021 0.0020 0.0018 126. H15 (S) -0.0009 -0.0143 -0.0111 0.0011 -0.0002 0.0014 -0.0033 -0.0009 127. H15 (px) -0.0000 0.0005 0.0004 0.0000 -0.0001 -0.0000 0.0004 0.0003 128. H15 (py) 0.0000 -0.0006 -0.0002 -0.0001 -0.0001 -0.0001 -0.0000 0.0002 129. H15 (pz) 0.0000 -0.0026 -0.0025 -0.0000 -0.0001 -0.0001 0.0005 0.0004 130. H16 (S) 0.0002 0.0523 0.0609 -0.0003 0.0007 0.0013 -0.0010 -0.0068 131. H16 (S) 0.0003 0.0541 0.0405 0.0006 0.0002 -0.0006 -0.0022 -0.0023 132. H16 (px) 0.0000 0.0003 -0.0006 -0.0001 -0.0001 -0.0001 0.0004 0.0004 133. H16 (py) -0.0000 -0.0005 -0.0000 -0.0001 -0.0001 -0.0000 -0.0005 -0.0003 134. H16 (pz) 0.0001 -0.0009 0.0007 -0.0002 -0.0000 0.0000 0.0005 0.0000 135. O17 (S) 0.0003 0.0000 0.0002 0.0001 0.0001 0.0001 -0.0001 -0.0071 136. O17 (S) -0.0005 -0.0029 -0.0015 -0.0001 -0.0003 -0.0000 -0.0085 0.0140 137. O17 (S) -0.0013 0.0049 -0.0010 0.0006 -0.0008 -0.0004 0.0035 0.0287 138. O17 (px) -0.0015 -0.0053 -0.0042 0.0003 0.0001 0.0001 0.0200 0.0126 139. O17 (py) 0.0016 -0.0024 -0.0085 0.0000 0.0002 -0.0004 -0.0228 -0.0454 140. O17 (pz) 0.0008 0.0038 0.0044 0.0005 0.0001 -0.0001 -0.0905 -0.1086 141. O17 (px) -0.0009 -0.0054 -0.0050 0.0003 -0.0001 0.0002 0.0030 0.0019 142. O17 (py) 0.0013 -0.0018 -0.0080 0.0003 -0.0001 -0.0004 -0.0190 -0.0325 143. O17 (pz) 0.0005 0.0035 0.0040 0.0003 0.0001 -0.0000 -0.0702 -0.0787 144. O17 (d5) -0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0044 0.0018 145. O17 (d2) -0.0000 0.0002 0.0001 0.0000 0.0000 -0.0000 -0.0045 -0.0005 146. O17 (d3) 0.0000 0.0002 0.0002 0.0000 0.0000 -0.0000 -0.0008 -0.0023 147. O17 (d4) 0.0001 -0.0004 -0.0002 0.0000 -0.0000 0.0000 -0.0002 0.0001 148. O17 (d1) -0.0000 -0.0001 -0.0002 0.0000 0.0000 -0.0000 -0.0033 -0.0014 149. O18 (S) -0.0003 0.0021 0.0017 -0.0002 0.0001 0.0000 0.0008 0.0014 150. O18 (S) 0.0007 -0.0030 -0.0033 0.0003 -0.0004 0.0001 -0.0025 -0.0029 151. O18 (S) 0.0009 -0.0172 -0.0104 -0.0001 -0.0004 0.0004 -0.0083 -0.0094 152. O18 (px) -0.0019 0.0052 0.0058 -0.0002 -0.0013 0.0002 0.0070 0.0102 153. O18 (py) -0.0026 -0.0126 -0.0212 0.0012 -0.0000 -0.0000 -0.0071 -0.0007 154. O18 (pz) -0.0011 -0.0181 -0.0179 0.0013 -0.0004 0.0011 0.0215 0.0268 155. O18 (px) -0.0012 0.0041 0.0044 -0.0001 -0.0008 0.0002 0.0081 0.0101 156. O18 (py) -0.0015 -0.0126 -0.0177 0.0010 0.0000 0.0000 -0.0020 0.0011 157. O18 (pz) -0.0009 -0.0141 -0.0125 0.0008 -0.0004 0.0008 0.0211 0.0214 158. O18 (d5) -0.0000 -0.0001 -0.0002 0.0000 -0.0000 0.0000 0.0002 0.0005 159. O18 (d2) 0.0000 0.0005 0.0006 -0.0000 -0.0000 -0.0000 -0.0005 -0.0007 160. O18 (d3) -0.0001 0.0003 0.0000 0.0000 -0.0000 -0.0000 0.0004 0.0005 161. O18 (d4) 0.0000 -0.0003 -0.0003 0.0000 0.0000 -0.0000 -0.0000 -0.0003 162. O18 (d1) 0.0002 -0.0001 0.0001 -0.0000 -0.0000 0.0000 -0.0002 -0.0005 AO 97 98 99 100 101 102 103 104 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0001 -0.0003 -0.0005 0.0010 0.0009 0.0006 0.0002 0.0000 2. C 1 (S) -0.0004 -0.0001 0.0012 -0.0033 -0.0043 -0.0006 0.0000 -0.0001 3. C 1 (S) -0.0009 -0.0006 0.0030 0.0194 0.0126 0.0001 0.0004 0.0001 4. C 1 (px) 0.0017 0.0021 -0.0015 -0.0029 0.0010 0.0002 -0.0006 0.0006 5. C 1 (py) 0.0005 0.0004 -0.0009 0.0077 0.0070 0.0005 -0.0002 -0.0000 6. C 1 (pz) -0.0011 -0.0005 0.0015 -0.0044 -0.0030 0.0007 -0.0001 0.0005 7. C 1 (px) -0.0004 0.0001 -0.0008 -0.0154 -0.0090 0.0001 -0.0004 0.0002 8. C 1 (py) 0.0004 0.0002 0.0008 0.0065 0.0041 -0.0001 -0.0001 -0.0003 9. C 1 (pz) 0.0000 0.0007 0.0014 0.0004 -0.0013 0.0004 -0.0001 0.0003 10. C 1 (d5) 0.0003 0.0002 -0.0000 -0.0006 -0.0013 0.0000 0.0000 0.0001 11. C 1 (d2) -0.0003 -0.0003 0.0001 -0.0002 0.0017 -0.0001 0.0000 -0.0001 12. C 1 (d3) 0.0000 -0.0000 0.0000 0.0007 0.0020 -0.0001 0.0000 -0.0001 13. C 1 (d4) 0.0006 0.0001 -0.0001 0.0046 0.0044 -0.0001 0.0001 -0.0001 14. C 1 (d1) -0.0002 -0.0001 -0.0001 0.0004 0.0002 -0.0000 0.0000 -0.0001 15. C 2 (S) -0.0001 -0.0005 -0.0004 0.0012 0.0001 0.0003 0.0002 0.0000 16. C 2 (S) 0.0006 0.0013 0.0016 0.0045 0.0020 0.0002 -0.0000 -0.0000 17. C 2 (S) -0.0000 0.0009 -0.0009 -0.0295 -0.0187 -0.0006 -0.0005 0.0003 18. C 2 (px) -0.0006 -0.0011 -0.0008 -0.0023 0.0052 -0.0004 0.0000 -0.0002 19. C 2 (py) -0.0009 -0.0014 -0.0015 -0.0026 0.0013 -0.0005 -0.0002 -0.0003 20. C 2 (pz) 0.0032 0.0032 0.0012 0.0058 0.0058 0.0003 0.0007 0.0003 21. C 2 (px) -0.0000 -0.0005 -0.0002 0.0134 0.0108 0.0004 0.0003 -0.0002 22. C 2 (py) -0.0001 -0.0001 0.0006 0.0061 0.0031 0.0001 -0.0001 -0.0001 23. C 2 (pz) 0.0016 0.0010 0.0012 0.0122 0.0103 -0.0000 0.0003 -0.0002 24. C 2 (d5) 0.0002 0.0001 0.0001 0.0011 0.0003 0.0000 0.0000 -0.0000 25. C 2 (d2) -0.0000 -0.0000 0.0001 -0.0004 -0.0005 -0.0000 -0.0000 -0.0000 26. C 2 (d3) -0.0001 -0.0001 0.0001 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 27. C 2 (d4) 0.0000 0.0000 0.0000 -0.0002 0.0002 -0.0001 -0.0001 -0.0000 28. C 2 (d1) -0.0000 -0.0001 -0.0002 -0.0005 -0.0003 -0.0001 -0.0001 -0.0001 29. C 3 (S) 0.0008 0.0059 0.0102 0.0125 0.0105 -0.0012 0.0004 -0.0005 30. C 3 (S) -0.0017 -0.0085 -0.0157 -0.0379 -0.0228 0.0016 -0.0009 0.0021 31. C 3 (S) -0.0012 -0.0037 -0.0093 -0.0328 -0.0249 0.0014 -0.0013 0.0014 32. C 3 (px) 0.0078 -0.0016 -0.0014 0.0243 0.0328 -0.0048 0.0023 -0.0025 33. C 3 (py) -0.0020 0.0092 -0.0100 -0.0252 -0.0278 0.0033 -0.0035 0.0023 34. C 3 (pz) -0.0012 -0.0090 -0.0121 0.0113 0.0120 -0.0034 0.0015 -0.0033 35. C 3 (px) 0.0024 -0.0000 -0.0005 -0.0061 0.0009 -0.0018 0.0007 -0.0007 36. C 3 (py) -0.0005 0.0036 -0.0041 -0.0058 -0.0093 0.0016 -0.0016 0.0010 37. C 3 (pz) -0.0002 -0.0042 -0.0044 0.0147 0.0114 -0.0011 0.0012 -0.0012 38. C 3 (d5) -0.0001 0.0001 -0.0003 -0.0125 -0.0049 -0.0006 -0.0002 0.0000 39. C 3 (d2) -0.0006 0.0001 0.0000 -0.0070 -0.0066 0.0001 -0.0003 -0.0001 40. C 3 (d3) 0.0000 -0.0001 -0.0003 0.0020 0.0014 -0.0002 -0.0002 -0.0001 41. C 3 (d4) 0.0004 0.0005 -0.0003 0.0120 0.0045 0.0005 -0.0005 -0.0003 42. C 3 (d1) 0.0002 -0.0003 -0.0001 -0.0063 -0.0011 -0.0007 0.0000 0.0000 43. C 4 (S) 0.0000 -0.0002 -0.0002 0.0025 0.0003 0.0002 -0.0000 -0.0003 44. C 4 (S) -0.0001 0.0000 0.0007 -0.0068 -0.0039 -0.0006 -0.0008 0.0000 45. C 4 (S) -0.0002 -0.0002 0.0003 -0.0105 -0.0031 -0.0013 -0.0013 -0.0000 46. C 4 (px) -0.0001 0.0000 -0.0001 0.0115 -0.0001 0.0013 0.0010 -0.0000 47. C 4 (py) 0.0002 0.0002 -0.0012 0.0077 0.0064 0.0010 0.0017 0.0005 48. C 4 (pz) -0.0012 0.0001 -0.0002 -0.0024 0.0078 -0.0005 0.0007 0.0004 49. C 4 (px) 0.0001 -0.0004 0.0001 0.0242 0.0110 0.0013 0.0009 -0.0003 50. C 4 (py) 0.0001 -0.0001 -0.0003 -0.0058 -0.0026 0.0003 0.0011 0.0001 51. C 4 (pz) -0.0004 0.0002 -0.0001 0.0010 0.0052 0.0000 0.0008 0.0005 52. C 4 (d5) 0.0000 0.0001 -0.0000 0.0028 0.0026 -0.0000 -0.0002 0.0001 53. C 4 (d2) 0.0001 0.0002 0.0001 -0.0011 -0.0016 0.0000 -0.0001 0.0000 54. C 4 (d3) -0.0001 -0.0001 0.0000 0.0007 0.0013 -0.0001 -0.0001 0.0000 55. C 4 (d4) -0.0001 -0.0000 -0.0000 0.0002 -0.0002 -0.0000 -0.0002 -0.0000 56. C 4 (d1) 0.0000 -0.0001 -0.0001 -0.0020 -0.0016 0.0000 0.0002 -0.0000 57. C 5 (S) 0.0006 -0.0006 0.0004 -0.0684 -0.0018 -0.0091 0.0022 0.0077 58. C 5 (S) -0.0014 0.0019 -0.0001 0.1336 0.0093 0.0132 -0.0026 -0.0105 59. C 5 (S) -0.0019 0.0017 -0.0009 0.0575 -0.0092 0.0085 -0.0008 -0.0046 60. C 5 (px) -0.0038 0.0033 -0.0028 -0.2774 -0.1283 -0.0061 0.0029 0.0118 61. C 5 (py) 0.0028 -0.0030 0.0009 0.0515 0.0296 0.0029 0.0108 -0.0005 62. C 5 (pz) -0.0032 0.0020 -0.0034 0.2083 0.0921 0.0128 -0.0007 0.0034 63. C 5 (px) -0.0021 0.0011 -0.0016 -0.1103 -0.0488 -0.0022 0.0015 0.0051 64. C 5 (py) 0.0010 -0.0009 -0.0006 0.0160 0.0102 0.0012 0.0046 -0.0001 65. C 5 (pz) -0.0019 0.0011 -0.0015 0.0731 0.0290 0.0051 -0.0008 0.0017 66. C 5 (d5) -0.0002 -0.0000 -0.0004 0.0012 0.0009 -0.0001 -0.0002 -0.0001 67. C 5 (d2) -0.0003 -0.0000 -0.0008 -0.0147 -0.0085 -0.0003 -0.0003 0.0003 68. C 5 (d3) 0.0002 0.0002 0.0002 0.0010 0.0003 -0.0003 -0.0003 -0.0003 69. C 5 (d4) 0.0000 0.0002 -0.0004 0.0086 0.0049 0.0003 -0.0002 0.0000 70. C 5 (d1) 0.0001 0.0000 0.0001 -0.0014 0.0000 -0.0003 0.0002 -0.0002 71. C 6 (S) -0.0002 -0.0001 -0.0003 0.0073 0.0059 -0.0005 -0.0010 0.0003 72. C 6 (S) 0.0006 -0.0004 0.0006 -0.0268 -0.0131 0.0002 0.0026 -0.0000 73. C 6 (S) 0.0011 -0.0013 0.0025 -0.0106 -0.0061 0.0002 0.0027 -0.0010 74. C 6 (px) 0.0000 0.0000 0.0004 0.0350 0.0449 -0.0016 -0.0019 0.0014 75. C 6 (py) -0.0008 0.0019 -0.0009 0.0178 0.0081 -0.0014 -0.0073 0.0022 76. C 6 (pz) 0.0008 -0.0010 0.0015 -0.0254 -0.0371 0.0016 0.0030 -0.0022 77. C 6 (px) 0.0003 0.0002 0.0004 0.0119 0.0185 -0.0009 -0.0006 0.0005 78. C 6 (py) -0.0003 0.0014 -0.0009 0.0148 0.0067 0.0001 -0.0030 0.0014 79. C 6 (pz) 0.0008 -0.0010 0.0017 -0.0000 -0.0098 0.0009 0.0019 -0.0016 80. C 6 (d5) -0.0001 -0.0000 -0.0000 0.0043 0.0034 0.0001 -0.0000 0.0002 81. C 6 (d2) -0.0000 0.0001 0.0000 -0.0118 -0.0066 -0.0004 -0.0001 0.0002 82. C 6 (d3) 0.0001 -0.0001 0.0001 -0.0052 -0.0008 -0.0006 -0.0003 0.0000 83. C 6 (d4) 0.0000 -0.0001 0.0000 0.0076 0.0052 0.0000 -0.0001 0.0001 84. C 6 (d1) 0.0002 -0.0002 0.0001 0.0086 0.0025 0.0004 0.0001 -0.0007 85. H 7 (S) -0.0008 -0.0012 -0.0010 -0.0043 0.0034 -0.0007 -0.0003 -0.0004 86. H 7 (S) -0.0008 -0.0010 -0.0010 -0.0094 -0.0019 -0.0008 -0.0002 -0.0002 87. H 7 (px) -0.0000 -0.0000 0.0000 -0.0001 -0.0001 0.0000 -0.0000 0.0000 88. H 7 (py) 0.0000 -0.0000 -0.0000 0.0001 -0.0002 0.0000 0.0000 -0.0000 89. H 7 (pz) 0.0001 0.0001 0.0000 0.0002 0.0002 0.0000 0.0000 0.0000 90. H 8 (S) -0.0010 -0.0002 -0.0001 -0.0009 0.0120 -0.0012 -0.0005 0.0003 91. H 8 (S) -0.0006 -0.0003 -0.0002 0.0163 0.0161 -0.0001 -0.0004 -0.0000 92. H 8 (px) -0.0000 0.0000 0.0000 -0.0008 -0.0002 -0.0000 0.0000 0.0000 93. H 8 (py) 0.0000 0.0000 -0.0000 0.0002 0.0001 0.0000 0.0001 0.0000 94. H 8 (pz) 0.0000 0.0000 -0.0000 0.0005 -0.0000 0.0001 0.0000 -0.0000 95. H 9 (S) -0.0018 -0.0076 -0.0204 -0.0341 -0.0150 -0.0022 -0.0008 -0.0013 96. H 9 (S) -0.0005 -0.0016 -0.0062 -0.0218 -0.0079 -0.0019 -0.0009 -0.0013 97. H 9 (px) 0.0002 0.0000 0.0001 0.0010 0.0010 -0.0001 0.0001 -0.0001 98. H 9 (py) 0.0000 0.0007 0.0005 -0.0005 -0.0006 0.0001 -0.0001 0.0001 99. H 9 (pz) 0.0001 0.0005 0.0014 0.0007 0.0007 -0.0001 0.0001 -0.0000 100. H10 (S) 0.0010 -0.0005 0.0007 0.3836 0.1557 0.0177 -0.0023 -0.0116 101. H10 (S) 0.0010 -0.0006 0.0007 0.1557 0.0760 0.0056 -0.0003 -0.0035 102. H10 (px) -0.0001 0.0001 -0.0001 0.0177 0.0056 0.0012 -0.0001 -0.0006 103. H10 (py) 0.0001 -0.0001 0.0001 -0.0023 -0.0003 -0.0001 0.0004 0.0002 104. H10 (pz) -0.0001 0.0001 -0.0000 -0.0116 -0.0035 -0.0006 0.0002 0.0008 105. H11 (S) 0.0033 0.0037 0.0018 0.0080 0.0043 0.0005 0.0006 0.0002 106. H11 (S) 0.0013 0.0015 0.0005 0.0024 -0.0012 0.0004 0.0003 0.0001 107. H11 (px) 0.0000 0.0000 0.0001 -0.0004 -0.0000 -0.0000 0.0000 0.0000 108. H11 (py) 0.0000 0.0001 0.0001 0.0002 0.0003 -0.0000 0.0000 0.0000 109. H11 (pz) -0.0002 -0.0002 -0.0002 -0.0004 -0.0002 -0.0000 -0.0000 -0.0000 110. H12 (S) -0.0004 -0.0124 0.0001 -0.0033 0.0070 -0.0015 0.0032 -0.0006 111. H12 (S) 0.0002 -0.0037 0.0019 0.0045 0.0058 -0.0004 0.0020 -0.0003 112. H12 (px) 0.0002 -0.0002 -0.0001 0.0020 0.0015 -0.0001 0.0001 -0.0001 113. H12 (py) -0.0001 -0.0008 -0.0006 -0.0009 -0.0005 0.0000 0.0000 -0.0000 114. H12 (pz) -0.0000 -0.0002 -0.0004 0.0002 0.0002 -0.0001 0.0000 -0.0001 115. H13 (S) 0.0007 0.0002 -0.0004 0.0040 -0.0018 0.0011 0.0015 0.0002 116. H13 (S) 0.0006 0.0003 -0.0002 0.0031 -0.0015 0.0009 0.0013 0.0001 117. H13 (px) -0.0000 -0.0000 -0.0000 -0.0003 -0.0003 0.0000 0.0000 0.0000 118. H13 (py) -0.0000 -0.0000 0.0000 -0.0005 0.0000 -0.0000 0.0000 0.0000 119. H13 (pz) -0.0000 -0.0000 -0.0000 0.0003 0.0005 0.0000 0.0000 0.0000 120. H14 (S) 0.0008 0.0004 0.0012 -0.0383 -0.0447 -0.0023 -0.0074 -0.0100 121. H14 (S) 0.0002 -0.0001 -0.0009 -0.0407 -0.0236 -0.0030 -0.0030 -0.0027 122. H14 (px) -0.0001 0.0001 0.0000 -0.0094 -0.0051 -0.0002 -0.0001 0.0001 123. H14 (py) 0.0001 -0.0001 0.0001 0.0026 -0.0004 0.0002 -0.0001 -0.0006 124. H14 (pz) -0.0001 0.0001 0.0001 0.0080 0.0014 0.0005 -0.0005 -0.0007 125. H15 (S) -0.0007 0.0014 -0.0011 -0.0373 -0.0308 -0.0001 -0.0016 0.0014 126. H15 (S) -0.0007 0.0009 -0.0005 -0.0264 -0.0185 -0.0003 -0.0010 0.0011 127. H15 (px) -0.0000 0.0001 -0.0000 0.0007 0.0003 0.0000 -0.0001 -0.0000 128. H15 (py) -0.0000 0.0000 0.0000 0.0007 0.0007 -0.0001 -0.0002 0.0000 129. H15 (pz) 0.0000 -0.0000 0.0000 -0.0021 -0.0022 0.0000 0.0000 -0.0001 130. H16 (S) -0.0001 0.0000 -0.0004 0.0502 0.0570 -0.0006 -0.0006 0.0014 131. H16 (S) -0.0000 -0.0001 -0.0001 0.0510 0.0377 0.0008 -0.0004 -0.0000 132. H16 (px) 0.0000 -0.0000 0.0000 0.0013 0.0002 0.0000 -0.0000 -0.0001 133. H16 (py) -0.0000 0.0001 -0.0000 0.0003 0.0001 -0.0000 -0.0002 0.0001 134. H16 (pz) 0.0000 -0.0000 0.0000 -0.0003 0.0011 -0.0001 0.0001 0.0000 135. O17 (S) -0.0007 -0.0002 0.0012 -0.0068 -0.0041 -0.0002 0.0005 0.0002 136. O17 (S) 0.0006 0.0007 -0.0013 0.0168 0.0108 0.0007 -0.0008 -0.0004 137. O17 (S) -0.0001 0.0006 -0.0014 0.0281 0.0170 0.0013 -0.0010 -0.0008 138. O17 (px) -0.0079 0.0004 0.0029 -0.0560 -0.0538 0.0008 -0.0006 0.0014 139. O17 (py) 0.0011 -0.0019 0.0003 0.0129 0.0133 -0.0018 0.0008 -0.0012 140. O17 (pz) 0.0026 -0.0005 -0.0014 0.0029 -0.0209 0.0011 -0.0002 0.0013 141. O17 (px) -0.0043 0.0011 0.0014 -0.0424 -0.0396 0.0007 -0.0008 0.0011 142. O17 (py) 0.0015 -0.0015 0.0001 0.0062 0.0093 -0.0015 0.0006 -0.0010 143. O17 (pz) 0.0012 -0.0003 -0.0005 -0.0009 -0.0174 0.0010 -0.0002 0.0011 144. O17 (d5) -0.0000 -0.0000 -0.0002 -0.0000 -0.0004 -0.0000 -0.0000 -0.0000 145. O17 (d2) -0.0002 0.0002 0.0004 -0.0005 -0.0006 0.0001 -0.0000 0.0000 146. O17 (d3) 0.0000 0.0001 -0.0001 -0.0002 -0.0007 0.0000 -0.0000 0.0000 147. O17 (d4) 0.0001 0.0001 -0.0002 -0.0010 -0.0004 0.0001 -0.0000 0.0001 148. O17 (d1) -0.0001 -0.0002 0.0003 -0.0007 -0.0008 -0.0000 0.0000 -0.0000 149. O18 (S) -0.0002 -0.0002 0.0001 -0.0007 -0.0001 0.0000 0.0000 -0.0001 150. O18 (S) 0.0004 0.0000 -0.0002 0.0014 0.0005 0.0001 0.0000 -0.0000 151. O18 (S) 0.0004 -0.0002 0.0001 0.0036 0.0005 0.0002 0.0002 -0.0001 152. O18 (px) -0.0024 -0.0025 0.0011 0.0028 0.0080 0.0003 0.0003 -0.0006 153. O18 (py) -0.0024 0.0000 0.0002 -0.0136 -0.0127 0.0007 -0.0001 0.0001 154. O18 (pz) 0.0007 -0.0001 -0.0005 0.0106 0.0190 -0.0005 -0.0003 -0.0007 155. O18 (px) -0.0014 -0.0016 0.0006 0.0044 0.0077 0.0001 0.0002 -0.0005 156. O18 (py) -0.0019 0.0000 0.0001 -0.0119 -0.0106 0.0005 -0.0001 0.0002 157. O18 (pz) 0.0004 -0.0004 -0.0005 0.0087 0.0146 -0.0005 -0.0001 -0.0006 158. O18 (d5) -0.0000 -0.0000 0.0000 0.0002 0.0005 0.0000 -0.0000 -0.0000 159. O18 (d2) -0.0001 -0.0001 0.0000 0.0001 -0.0002 0.0000 0.0000 -0.0000 160. O18 (d3) -0.0000 0.0000 -0.0000 -0.0002 -0.0001 0.0000 -0.0000 0.0000 161. O18 (d4) 0.0001 0.0001 -0.0000 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 162. O18 (d1) 0.0001 -0.0000 -0.0000 0.0003 0.0003 -0.0000 0.0000 -0.0000 AO 105 106 107 108 109 110 111 112 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0085 0.0096 -0.0005 0.0010 0.0007 -0.0099 -0.0005 -0.0004 2. C 1 (S) -0.0308 -0.0204 0.0007 -0.0037 -0.0011 0.0318 0.0082 0.0007 3. C 1 (S) -0.0116 -0.0151 0.0019 -0.0027 -0.0023 0.0556 0.0211 0.0001 4. C 1 (px) 0.0279 0.0186 -0.0022 0.0028 0.0016 -0.0370 -0.0290 -0.0001 5. C 1 (py) -0.0355 -0.0181 0.0016 -0.0051 -0.0020 -0.0391 -0.0222 0.0001 6. C 1 (pz) -0.0124 -0.0313 0.0026 -0.0026 -0.0038 -0.0010 0.0060 -0.0004 7. C 1 (px) -0.0119 -0.0079 -0.0003 0.0011 0.0009 -0.0171 -0.0067 -0.0005 8. C 1 (py) 0.0034 0.0048 0.0002 0.0003 -0.0003 0.0048 0.0037 0.0001 9. C 1 (pz) 0.0035 -0.0062 0.0001 -0.0000 -0.0012 0.0007 0.0015 -0.0003 10. C 1 (d5) 0.0155 0.0082 0.0002 -0.0004 -0.0008 -0.0008 -0.0009 0.0000 11. C 1 (d2) -0.0092 -0.0050 0.0001 0.0003 0.0006 0.0033 0.0018 -0.0001 12. C 1 (d3) 0.0062 -0.0013 0.0003 -0.0001 -0.0007 0.0019 0.0003 0.0001 13. C 1 (d4) 0.0036 0.0011 -0.0006 -0.0001 0.0002 -0.0013 0.0001 0.0004 14. C 1 (d1) 0.0040 0.0049 0.0001 0.0007 0.0004 0.0012 0.0025 -0.0001 15. C 2 (S) -0.0670 -0.0022 -0.0019 -0.0042 0.0112 0.0011 0.0037 -0.0000 16. C 2 (S) 0.1336 0.0111 0.0023 0.0054 -0.0160 0.0052 0.0019 -0.0001 17. C 2 (S) 0.0341 -0.0214 0.0012 0.0003 -0.0092 -0.0354 -0.0190 -0.0000 18. C 2 (px) -0.0420 -0.0225 0.0119 0.0004 0.0018 -0.0095 -0.0112 0.0003 19. C 2 (py) -0.0959 -0.0380 0.0009 0.0103 0.0065 0.0010 -0.0055 -0.0002 20. C 2 (pz) 0.3378 0.1406 0.0009 0.0056 -0.0142 0.0166 0.0166 -0.0002 21. C 2 (px) -0.0105 -0.0042 0.0051 -0.0003 0.0009 -0.0000 -0.0040 0.0003 22. C 2 (py) -0.0304 -0.0096 0.0004 0.0049 0.0025 0.0127 0.0022 -0.0002 23. C 2 (pz) 0.1432 0.0585 0.0008 0.0032 -0.0058 0.0243 0.0145 0.0002 24. C 2 (d5) 0.0120 0.0064 -0.0001 -0.0001 -0.0004 0.0004 0.0005 0.0000 25. C 2 (d2) -0.0006 0.0002 -0.0002 0.0001 0.0000 0.0017 0.0010 -0.0000 26. C 2 (d3) -0.0099 -0.0049 0.0001 -0.0003 0.0003 0.0005 0.0000 0.0000 27. C 2 (d4) -0.0029 -0.0017 -0.0002 0.0003 0.0001 -0.0010 -0.0009 0.0000 28. C 2 (d1) 0.0001 0.0002 0.0003 0.0003 0.0002 -0.0000 -0.0001 0.0000 29. C 3 (S) 0.0046 -0.0006 0.0004 0.0008 -0.0000 -0.0753 -0.0103 -0.0021 30. C 3 (S) -0.0161 -0.0060 -0.0003 -0.0009 0.0009 0.1545 0.0250 0.0024 31. C 3 (S) -0.0077 -0.0024 -0.0008 -0.0008 0.0006 0.0653 0.0054 0.0006 32. C 3 (px) -0.0039 -0.0016 0.0003 -0.0009 0.0007 -0.0581 -0.0158 0.0066 33. C 3 (py) -0.0197 -0.0049 -0.0008 -0.0012 0.0016 -0.3568 -0.1326 -0.0041 34. C 3 (pz) -0.0196 -0.0070 -0.0017 -0.0018 0.0022 0.0236 0.0001 0.0030 35. C 3 (px) 0.0031 0.0041 0.0003 -0.0005 -0.0002 -0.0372 -0.0120 0.0017 36. C 3 (py) 0.0051 0.0027 -0.0005 -0.0005 0.0000 -0.1335 -0.0493 -0.0014 37. C 3 (pz) -0.0156 -0.0044 -0.0001 -0.0003 0.0012 0.0300 0.0084 0.0016 38. C 3 (d5) 0.0001 -0.0006 -0.0001 -0.0000 0.0001 -0.0074 -0.0034 -0.0001 39. C 3 (d2) -0.0008 0.0003 0.0000 -0.0000 -0.0000 0.0004 -0.0005 -0.0005 40. C 3 (d3) 0.0003 -0.0001 -0.0001 -0.0001 -0.0001 -0.0040 -0.0026 0.0001 41. C 3 (d4) -0.0002 0.0006 0.0001 -0.0000 -0.0000 -0.0162 -0.0070 0.0002 42. C 3 (d1) -0.0002 -0.0006 0.0000 0.0001 0.0001 0.0046 0.0023 0.0003 43. C 4 (S) 0.0080 0.0052 0.0011 -0.0004 0.0003 -0.0014 0.0017 -0.0001 44. C 4 (S) -0.0258 -0.0100 -0.0024 0.0007 0.0002 0.0030 -0.0012 0.0002 45. C 4 (S) -0.0073 -0.0042 -0.0024 0.0015 -0.0003 0.0082 -0.0017 0.0001 46. C 4 (px) -0.0151 -0.0061 -0.0069 0.0025 -0.0016 0.0019 0.0046 -0.0003 47. C 4 (py) 0.0192 0.0262 0.0030 -0.0019 0.0013 -0.0037 -0.0022 -0.0000 48. C 4 (pz) -0.0427 -0.0494 -0.0023 0.0020 -0.0014 0.0033 -0.0002 -0.0003 49. C 4 (px) -0.0048 -0.0022 -0.0027 0.0016 -0.0006 0.0139 0.0082 0.0001 50. C 4 (py) -0.0007 0.0070 0.0018 -0.0013 0.0009 -0.0010 0.0011 0.0000 51. C 4 (pz) -0.0110 -0.0160 -0.0012 0.0007 -0.0007 0.0006 0.0009 -0.0001 52. C 4 (d5) 0.0064 0.0028 0.0000 0.0000 -0.0002 -0.0008 -0.0007 -0.0000 53. C 4 (d2) 0.0118 0.0045 -0.0002 0.0005 -0.0007 0.0005 0.0004 -0.0001 54. C 4 (d3) -0.0076 -0.0035 0.0002 0.0000 0.0004 0.0006 -0.0001 0.0000 55. C 4 (d4) -0.0059 -0.0046 0.0000 0.0004 -0.0000 -0.0011 -0.0013 -0.0000 56. C 4 (d1) -0.0007 0.0013 0.0003 0.0001 0.0004 0.0003 0.0004 -0.0000 57. C 5 (S) -0.0003 -0.0030 -0.0002 -0.0000 0.0002 0.0104 0.0046 0.0007 58. C 5 (S) 0.0043 0.0071 0.0003 -0.0002 -0.0004 -0.0302 -0.0099 -0.0017 59. C 5 (S) 0.0092 0.0144 0.0007 0.0000 -0.0007 -0.0286 -0.0119 -0.0022 60. C 5 (px) -0.0028 0.0034 0.0008 0.0002 -0.0002 -0.0204 -0.0102 -0.0048 61. C 5 (py) 0.0071 0.0057 0.0001 -0.0001 0.0003 0.0435 0.0447 0.0027 62. C 5 (pz) 0.0022 0.0012 -0.0002 0.0006 -0.0005 -0.0170 -0.0083 -0.0023 63. C 5 (px) -0.0063 -0.0013 0.0007 0.0004 0.0000 -0.0077 -0.0049 -0.0022 64. C 5 (py) -0.0003 0.0005 -0.0003 -0.0004 0.0005 -0.0007 0.0109 0.0010 65. C 5 (pz) -0.0124 -0.0044 0.0001 0.0002 0.0001 -0.0178 -0.0093 -0.0015 66. C 5 (d5) -0.0012 -0.0007 -0.0001 -0.0001 0.0001 -0.0057 -0.0028 -0.0000 67. C 5 (d2) -0.0022 -0.0007 -0.0000 -0.0001 0.0001 -0.0038 -0.0031 -0.0002 68. C 5 (d3) 0.0003 0.0004 0.0001 -0.0000 0.0000 -0.0095 -0.0035 0.0001 69. C 5 (d4) -0.0007 -0.0003 -0.0000 -0.0000 0.0000 -0.0102 -0.0041 0.0000 70. C 5 (d1) 0.0007 0.0006 0.0000 -0.0000 0.0000 -0.0064 -0.0013 0.0001 71. C 6 (S) -0.0024 -0.0020 -0.0003 -0.0001 -0.0002 -0.0096 -0.0050 -0.0001 72. C 6 (S) 0.0139 0.0077 0.0005 0.0003 -0.0003 0.0195 0.0120 -0.0001 73. C 6 (S) 0.0024 0.0037 0.0012 0.0006 0.0005 0.0543 0.0294 0.0007 74. C 6 (px) 0.0162 0.0131 0.0010 0.0004 -0.0001 -0.0044 -0.0022 0.0007 75. C 6 (py) 0.0060 0.0021 0.0004 -0.0000 0.0001 -0.0384 -0.0338 -0.0010 76. C 6 (pz) 0.0100 0.0127 0.0016 -0.0000 0.0006 0.0236 0.0210 0.0005 77. C 6 (px) 0.0020 0.0046 0.0003 -0.0001 0.0008 -0.0082 -0.0012 0.0004 78. C 6 (py) 0.0200 0.0097 0.0002 0.0000 -0.0008 -0.0278 -0.0189 -0.0006 79. C 6 (pz) 0.0014 0.0043 0.0014 0.0002 0.0006 0.0299 0.0192 0.0007 80. C 6 (d5) -0.0014 -0.0018 0.0000 0.0001 -0.0000 0.0008 0.0002 -0.0000 81. C 6 (d2) -0.0017 -0.0007 -0.0002 0.0000 0.0000 -0.0012 -0.0009 -0.0001 82. C 6 (d3) -0.0007 -0.0004 0.0001 -0.0001 0.0001 0.0006 -0.0007 0.0001 83. C 6 (d4) -0.0020 -0.0019 -0.0003 0.0001 -0.0000 0.0013 0.0003 0.0001 84. C 6 (d1) 0.0017 0.0020 0.0000 -0.0001 0.0000 0.0007 0.0009 0.0002 85. H 7 (S) -0.0370 -0.0404 0.0090 0.0091 -0.0020 -0.0054 -0.0102 0.0002 86. H 7 (S) -0.0321 -0.0183 0.0028 0.0033 0.0014 -0.0031 -0.0019 -0.0001 87. H 7 (px) -0.0020 0.0010 -0.0003 -0.0005 0.0005 0.0002 0.0004 -0.0000 88. H 7 (py) -0.0040 0.0002 -0.0005 -0.0003 0.0006 0.0004 0.0004 0.0000 89. H 7 (pz) 0.0109 0.0042 0.0001 0.0002 -0.0005 0.0002 0.0003 0.0000 90. H 8 (S) -0.0527 -0.0416 0.0017 -0.0002 0.0010 -0.0002 -0.0059 0.0002 91. H 8 (S) -0.0396 -0.0267 0.0015 -0.0004 0.0011 -0.0011 -0.0041 0.0002 92. H 8 (px) -0.0010 -0.0011 -0.0002 0.0001 -0.0001 0.0001 -0.0001 -0.0000 93. H 8 (py) 0.0015 0.0016 0.0001 -0.0001 0.0000 0.0001 0.0001 -0.0000 94. H 8 (pz) 0.0002 0.0003 -0.0001 0.0000 0.0000 -0.0004 0.0000 -0.0000 95. H 9 (S) -0.0151 -0.0063 -0.0020 -0.0025 0.0021 -0.0444 -0.0395 0.0024 96. H 9 (S) 0.0020 -0.0007 -0.0010 -0.0012 0.0007 -0.0516 -0.0261 0.0005 97. H 9 (px) 0.0033 0.0013 0.0000 0.0000 -0.0002 -0.0004 0.0002 0.0002 98. H 9 (py) 0.0037 0.0015 0.0000 0.0001 -0.0002 -0.0124 -0.0037 -0.0002 99. H 9 (pz) 0.0018 0.0005 0.0001 0.0001 -0.0002 0.0001 0.0019 -0.0001 100. H10 (S) 0.0080 0.0024 -0.0004 0.0002 -0.0004 -0.0033 0.0045 0.0020 101. H10 (S) 0.0043 -0.0012 -0.0000 0.0003 -0.0002 0.0070 0.0058 0.0015 102. H10 (px) 0.0005 0.0004 -0.0000 -0.0000 -0.0000 -0.0015 -0.0004 -0.0001 103. H10 (py) 0.0006 0.0003 0.0000 0.0000 -0.0000 0.0032 0.0020 0.0001 104. H10 (pz) 0.0002 0.0001 0.0000 0.0000 -0.0000 -0.0006 -0.0003 -0.0001 105. H11 (S) 0.3840 0.1433 0.0005 0.0047 -0.0213 0.0131 0.0152 -0.0002 106. H11 (S) 0.1433 0.0650 -0.0003 0.0011 -0.0064 0.0029 0.0053 -0.0002 107. H11 (px) 0.0005 -0.0003 0.0004 0.0001 -0.0001 0.0003 0.0001 0.0000 108. H11 (py) 0.0047 0.0011 0.0001 0.0005 -0.0003 0.0008 0.0005 -0.0000 109. H11 (pz) -0.0213 -0.0064 -0.0001 -0.0003 0.0015 -0.0009 -0.0008 0.0000 110. H12 (S) 0.0131 0.0029 0.0003 0.0008 -0.0009 0.3890 0.1316 0.0038 111. H12 (S) 0.0152 0.0053 0.0001 0.0005 -0.0008 0.1316 0.0509 0.0012 112. H12 (px) -0.0002 -0.0002 0.0000 -0.0000 0.0000 0.0038 0.0012 0.0002 113. H12 (py) 0.0002 0.0001 -0.0000 -0.0000 -0.0000 0.0212 0.0058 0.0002 114. H12 (pz) -0.0008 -0.0003 -0.0001 -0.0001 0.0001 -0.0031 -0.0013 0.0001 115. H13 (S) 0.0358 0.0422 0.0006 -0.0020 0.0005 -0.0002 0.0019 0.0002 116. H13 (S) 0.0379 0.0280 0.0002 -0.0012 -0.0008 0.0006 0.0033 0.0001 117. H13 (px) -0.0011 -0.0006 -0.0002 0.0001 -0.0000 -0.0001 0.0001 -0.0000 118. H13 (py) 0.0001 -0.0011 0.0000 0.0000 -0.0001 0.0004 0.0003 -0.0000 119. H13 (pz) -0.0019 -0.0010 -0.0000 0.0000 0.0000 0.0002 -0.0001 -0.0000 120. H14 (S) -0.0061 -0.0023 0.0001 -0.0006 0.0004 -0.0413 -0.0285 0.0004 121. H14 (S) -0.0120 -0.0063 0.0000 -0.0005 0.0008 -0.0352 -0.0202 0.0003 122. H14 (px) -0.0001 0.0001 0.0000 -0.0000 -0.0000 -0.0010 -0.0007 -0.0001 123. H14 (py) -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0010 0.0005 0.0001 124. H14 (pz) -0.0002 -0.0002 -0.0000 0.0000 -0.0000 -0.0015 -0.0013 -0.0000 125. H15 (S) -0.0126 -0.0125 -0.0014 -0.0001 -0.0001 -0.0177 -0.0163 -0.0016 126. H15 (S) -0.0185 -0.0119 -0.0012 0.0000 0.0004 -0.0130 -0.0091 -0.0010 127. H15 (px) 0.0003 -0.0001 0.0000 0.0000 -0.0000 -0.0009 -0.0009 -0.0000 128. H15 (py) 0.0004 0.0003 0.0000 0.0000 -0.0000 -0.0015 -0.0007 -0.0000 129. H15 (pz) 0.0006 0.0004 0.0000 0.0000 -0.0000 0.0003 0.0001 -0.0000 130. H16 (S) 0.0042 -0.0019 0.0000 0.0004 -0.0006 0.0007 -0.0029 0.0004 131. H16 (S) 0.0053 -0.0004 0.0005 0.0001 -0.0005 0.0008 -0.0010 0.0004 132. H16 (px) 0.0002 0.0002 0.0001 -0.0000 0.0000 0.0004 0.0002 0.0000 133. H16 (py) -0.0006 -0.0002 0.0000 -0.0000 0.0000 -0.0014 -0.0011 -0.0001 134. H16 (pz) 0.0016 0.0010 0.0000 0.0000 -0.0000 0.0006 0.0004 0.0000 135. O17 (S) 0.0017 -0.0008 -0.0001 -0.0006 -0.0002 0.0149 0.0067 -0.0009 136. O17 (S) 0.0010 0.0039 -0.0004 0.0015 0.0006 -0.0398 -0.0148 0.0013 137. O17 (S) -0.0080 0.0033 -0.0010 0.0031 0.0020 -0.0500 -0.0178 0.0007 138. O17 (px) -0.0064 0.0070 -0.0006 0.0009 -0.0004 0.0137 0.0077 -0.0062 139. O17 (py) -0.0034 -0.0060 0.0006 0.0032 0.0023 0.0580 0.0407 0.0021 140. O17 (pz) -0.0260 0.0052 0.0017 -0.0008 -0.0011 -0.0095 -0.0081 0.0018 141. O17 (px) 0.0007 0.0093 -0.0005 0.0004 -0.0005 -0.0133 -0.0050 -0.0039 142. O17 (py) -0.0020 -0.0028 0.0002 0.0026 0.0019 0.0433 0.0278 0.0018 143. O17 (pz) -0.0214 0.0035 0.0012 -0.0004 -0.0005 0.0005 -0.0029 0.0008 144. O17 (d5) -0.0002 0.0004 -0.0000 -0.0001 -0.0000 -0.0029 -0.0014 -0.0000 145. O17 (d2) 0.0005 -0.0001 0.0000 0.0000 -0.0001 -0.0017 0.0000 -0.0003 146. O17 (d3) -0.0010 -0.0005 0.0001 -0.0000 -0.0001 -0.0033 -0.0011 0.0000 147. O17 (d4) 0.0006 0.0004 -0.0000 0.0000 0.0000 -0.0012 -0.0014 0.0000 148. O17 (d1) 0.0008 0.0005 -0.0000 0.0000 -0.0001 0.0078 0.0027 -0.0000 149. O18 (S) -0.0033 -0.0024 0.0004 -0.0001 -0.0002 0.0013 -0.0001 -0.0001 150. O18 (S) 0.0069 0.0031 -0.0001 0.0003 0.0001 -0.0020 0.0021 -0.0000 151. O18 (S) 0.0149 0.0056 0.0001 0.0002 -0.0005 -0.0029 0.0073 -0.0000 152. O18 (px) -0.0417 -0.0419 0.0016 0.0004 0.0001 0.0149 0.0238 -0.0008 153. O18 (py) 0.0448 0.0504 -0.0025 0.0036 0.0005 0.0105 0.0139 -0.0030 154. O18 (pz) -0.0255 -0.0248 -0.0037 0.0026 0.0031 0.0030 -0.0032 0.0006 155. O18 (px) -0.0272 -0.0266 0.0007 0.0003 0.0003 0.0117 0.0148 -0.0005 156. O18 (py) 0.0358 0.0374 -0.0020 0.0028 0.0004 0.0082 0.0101 -0.0023 157. O18 (pz) -0.0206 -0.0180 -0.0025 0.0018 0.0023 0.0048 0.0001 0.0005 158. O18 (d5) -0.0006 -0.0013 -0.0000 0.0000 -0.0000 0.0001 0.0003 -0.0000 159. O18 (d2) 0.0001 0.0002 0.0001 -0.0001 -0.0001 0.0003 0.0008 -0.0000 160. O18 (d3) 0.0002 0.0005 -0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0001 161. O18 (d4) 0.0010 0.0014 -0.0001 -0.0000 0.0001 -0.0000 -0.0006 0.0000 162. O18 (d1) -0.0006 -0.0010 0.0000 0.0000 0.0000 0.0002 -0.0000 0.0001 AO 113 114 115 116 117 118 119 120 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0004 0.0001 -0.0036 -0.0051 0.0001 -0.0003 -0.0003 0.0016 2. C 1 (S) 0.0006 -0.0005 0.0126 0.0114 -0.0007 0.0005 0.0006 -0.0027 3. C 1 (S) 0.0012 -0.0010 -0.0032 0.0044 -0.0012 0.0018 0.0008 -0.0242 4. C 1 (px) 0.0003 0.0000 -0.0031 0.0016 0.0005 -0.0001 -0.0002 0.0005 5. C 1 (py) -0.0003 0.0004 0.0076 0.0081 -0.0012 0.0004 0.0001 -0.0004 6. C 1 (pz) -0.0005 -0.0002 0.0159 0.0045 -0.0008 0.0001 0.0003 -0.0047 7. C 1 (px) -0.0001 0.0001 -0.0046 -0.0077 0.0003 -0.0004 0.0003 0.0113 8. C 1 (py) -0.0004 -0.0005 -0.0171 -0.0069 -0.0003 0.0011 -0.0001 0.0051 9. C 1 (pz) -0.0006 -0.0008 0.0083 0.0033 0.0001 -0.0002 0.0002 -0.0049 10. C 1 (d5) 0.0001 -0.0001 0.0043 0.0039 -0.0003 0.0000 -0.0000 0.0006 11. C 1 (d2) 0.0001 0.0002 -0.0003 -0.0015 0.0000 -0.0001 0.0000 -0.0002 12. C 1 (d3) 0.0001 0.0001 0.0002 0.0007 -0.0001 0.0000 -0.0001 -0.0005 13. C 1 (d4) -0.0002 -0.0001 0.0006 0.0004 0.0002 -0.0001 -0.0000 -0.0004 14. C 1 (d1) -0.0002 0.0001 0.0013 -0.0005 -0.0001 0.0000 -0.0000 0.0002 15. C 2 (S) 0.0000 0.0002 0.0087 0.0065 -0.0011 0.0008 -0.0003 0.0003 16. C 2 (S) -0.0000 -0.0007 -0.0312 -0.0145 0.0028 -0.0004 0.0003 -0.0038 17. C 2 (S) -0.0004 0.0004 -0.0028 -0.0046 0.0022 -0.0014 0.0011 0.0178 18. C 2 (px) 0.0002 0.0004 0.0146 0.0071 -0.0064 0.0025 -0.0016 0.0023 19. C 2 (py) 0.0001 0.0001 -0.0380 -0.0401 0.0030 -0.0014 0.0017 0.0020 20. C 2 (pz) 0.0003 -0.0010 0.0250 0.0306 -0.0027 0.0016 -0.0016 -0.0077 21. C 2 (px) 0.0004 0.0001 0.0161 0.0100 -0.0030 0.0007 -0.0011 -0.0100 22. C 2 (py) 0.0002 -0.0009 -0.0218 -0.0178 0.0013 -0.0002 0.0005 -0.0051 23. C 2 (pz) 0.0005 -0.0007 -0.0099 0.0033 -0.0014 0.0015 -0.0010 -0.0045 24. C 2 (d5) 0.0000 -0.0000 0.0031 0.0029 0.0000 -0.0000 -0.0003 0.0001 25. C 2 (d2) 0.0000 -0.0000 0.0043 0.0009 0.0002 -0.0005 -0.0001 0.0006 26. C 2 (d3) -0.0000 -0.0000 -0.0082 -0.0035 -0.0001 0.0004 -0.0000 0.0004 27. C 2 (d4) -0.0000 -0.0000 -0.0096 -0.0052 0.0001 0.0001 0.0000 0.0017 28. C 2 (d1) 0.0000 0.0001 -0.0121 -0.0047 0.0000 0.0006 -0.0006 0.0016 29. C 3 (S) -0.0119 0.0005 -0.0012 0.0002 -0.0001 -0.0001 -0.0001 0.0077 30. C 3 (S) 0.0176 -0.0010 0.0024 -0.0001 0.0000 0.0001 0.0004 -0.0290 31. C 3 (S) 0.0092 -0.0011 0.0066 0.0022 0.0008 -0.0003 -0.0002 -0.0054 32. C 3 (px) -0.0046 0.0029 -0.0009 0.0000 -0.0002 -0.0004 -0.0005 0.0345 33. C 3 (py) -0.0145 0.0037 0.0052 0.0025 0.0003 -0.0003 0.0001 0.0092 34. C 3 (pz) 0.0035 0.0119 0.0009 0.0005 -0.0001 -0.0003 -0.0003 0.0354 35. C 3 (px) -0.0023 0.0013 -0.0041 -0.0003 -0.0003 0.0001 -0.0004 0.0244 36. C 3 (py) -0.0051 0.0010 0.0001 0.0009 0.0003 0.0000 -0.0003 0.0024 37. C 3 (pz) 0.0022 0.0041 0.0042 0.0011 -0.0002 -0.0003 0.0002 -0.0042 38. C 3 (d5) -0.0002 0.0004 0.0005 -0.0001 -0.0000 -0.0000 -0.0000 0.0119 39. C 3 (d2) 0.0001 0.0001 -0.0002 -0.0002 -0.0000 -0.0000 -0.0000 0.0115 40. C 3 (d3) -0.0000 0.0004 -0.0012 -0.0009 -0.0001 -0.0000 -0.0000 0.0041 41. C 3 (d4) -0.0005 -0.0002 -0.0015 -0.0014 -0.0001 -0.0001 -0.0000 0.0076 42. C 3 (d1) 0.0000 0.0002 -0.0016 -0.0016 0.0000 0.0000 -0.0000 0.0056 43. C 4 (S) 0.0001 0.0000 -0.0701 -0.0054 0.0028 0.0103 -0.0058 -0.0096 44. C 4 (S) -0.0001 0.0000 0.1411 0.0180 -0.0037 -0.0148 0.0078 0.0250 45. C 4 (S) 0.0007 0.0005 0.0463 -0.0069 -0.0015 -0.0082 0.0033 0.0383 46. C 4 (px) -0.0004 -0.0002 0.0707 0.0339 0.0100 -0.0041 0.0006 -0.0264 47. C 4 (py) 0.0000 -0.0003 0.3085 0.1275 -0.0037 -0.0098 0.0100 -0.0359 48. C 4 (pz) 0.0002 -0.0003 -0.1585 -0.0687 0.0006 0.0103 0.0076 -0.0206 49. C 4 (px) 0.0003 -0.0003 0.0269 0.0133 0.0041 -0.0016 0.0003 -0.0277 50. C 4 (py) -0.0002 -0.0002 0.1398 0.0586 -0.0018 -0.0041 0.0044 -0.0127 51. C 4 (pz) -0.0001 -0.0002 -0.0453 -0.0184 0.0004 0.0035 0.0033 -0.0259 52. C 4 (d5) 0.0001 -0.0000 -0.0034 -0.0016 -0.0002 0.0002 0.0001 0.0003 53. C 4 (d2) 0.0000 -0.0001 -0.0025 -0.0011 0.0003 -0.0002 -0.0004 -0.0004 54. C 4 (d3) 0.0000 0.0000 -0.0110 -0.0055 -0.0002 0.0003 -0.0002 0.0003 55. C 4 (d4) 0.0000 -0.0000 -0.0115 -0.0062 0.0002 0.0003 0.0000 0.0019 56. C 4 (d1) -0.0000 0.0000 0.0039 0.0016 -0.0002 -0.0002 -0.0002 -0.0011 57. C 5 (S) -0.0008 0.0011 -0.0101 -0.0051 0.0000 0.0003 0.0000 -0.0702 58. C 5 (S) 0.0004 -0.0020 0.0257 0.0184 -0.0000 -0.0005 -0.0001 0.1396 59. C 5 (S) 0.0005 -0.0015 0.0505 0.0301 -0.0001 -0.0010 0.0009 0.0495 60. C 5 (px) 0.0017 -0.0044 0.0164 0.0153 0.0004 0.0008 0.0006 -0.0924 61. C 5 (py) -0.0027 0.0021 0.0469 0.0436 0.0008 0.0006 0.0008 -0.2108 62. C 5 (pz) 0.0013 -0.0036 -0.0067 -0.0010 -0.0000 0.0003 0.0006 -0.2669 63. C 5 (px) 0.0010 -0.0015 0.0070 0.0066 -0.0002 0.0007 0.0009 -0.0539 64. C 5 (py) -0.0018 0.0015 0.0340 0.0257 0.0006 -0.0000 0.0007 -0.0918 65. C 5 (pz) 0.0004 -0.0015 -0.0211 -0.0086 -0.0001 0.0010 0.0003 -0.0979 66. C 5 (d5) -0.0001 0.0004 0.0001 -0.0003 0.0000 0.0001 0.0001 0.0051 67. C 5 (d2) 0.0003 0.0001 -0.0008 -0.0008 0.0000 -0.0000 -0.0001 0.0068 68. C 5 (d3) -0.0006 0.0003 -0.0009 -0.0013 -0.0001 -0.0002 -0.0002 0.0136 69. C 5 (d4) -0.0004 0.0000 0.0016 0.0004 -0.0000 -0.0000 0.0001 -0.0029 70. C 5 (d1) -0.0006 0.0004 -0.0015 -0.0004 -0.0001 -0.0000 -0.0002 0.0050 71. C 6 (S) -0.0003 0.0001 0.0094 0.0061 0.0007 0.0013 0.0006 0.0097 72. C 6 (S) 0.0003 -0.0002 -0.0298 -0.0134 -0.0011 -0.0011 -0.0020 -0.0303 73. C 6 (S) 0.0010 -0.0010 -0.0123 -0.0074 -0.0012 -0.0014 -0.0018 -0.0148 74. C 6 (px) 0.0000 0.0001 -0.0187 -0.0177 -0.0027 -0.0021 -0.0023 0.0125 75. C 6 (py) 0.0005 -0.0006 -0.0387 -0.0430 -0.0019 -0.0039 -0.0031 0.0432 76. C 6 (pz) -0.0006 0.0005 -0.0055 0.0000 -0.0023 -0.0031 -0.0051 0.0096 77. C 6 (px) -0.0007 0.0001 0.0068 -0.0018 -0.0011 -0.0016 -0.0010 0.0042 78. C 6 (py) -0.0001 -0.0003 0.0021 -0.0080 -0.0008 -0.0021 -0.0011 -0.0014 79. C 6 (pz) -0.0000 -0.0001 0.0032 0.0014 -0.0014 -0.0017 -0.0022 0.0000 80. C 6 (d5) 0.0001 -0.0001 -0.0114 -0.0052 -0.0002 0.0005 0.0001 -0.0080 81. C 6 (d2) -0.0000 -0.0000 -0.0018 -0.0018 0.0001 -0.0003 -0.0002 0.0054 82. C 6 (d3) 0.0001 0.0002 0.0007 -0.0019 -0.0004 -0.0004 0.0001 0.0104 83. C 6 (d4) 0.0000 0.0000 -0.0096 -0.0042 0.0003 0.0004 -0.0002 -0.0075 84. C 6 (d1) -0.0001 0.0002 0.0106 0.0041 -0.0001 -0.0007 -0.0000 0.0079 85. H 7 (S) 0.0001 0.0002 -0.0533 -0.0391 -0.0007 0.0011 -0.0002 0.0071 86. H 7 (S) -0.0001 0.0007 -0.0376 -0.0246 -0.0005 0.0010 -0.0004 0.0107 87. H 7 (px) 0.0000 0.0000 0.0010 0.0012 -0.0002 0.0001 -0.0001 0.0002 88. H 7 (py) 0.0000 -0.0000 0.0003 0.0005 0.0001 -0.0000 -0.0000 0.0001 89. H 7 (pz) -0.0000 -0.0000 0.0013 0.0011 -0.0001 0.0000 -0.0000 -0.0002 90. H 8 (S) 0.0004 -0.0001 -0.0378 -0.0415 -0.0074 0.0009 0.0104 0.0072 91. H 8 (S) 0.0003 0.0000 -0.0470 -0.0268 -0.0028 0.0029 0.0035 -0.0029 92. H 8 (px) -0.0000 -0.0000 0.0032 -0.0001 -0.0001 -0.0003 0.0006 -0.0000 93. H 8 (py) -0.0000 -0.0000 0.0104 0.0048 0.0000 -0.0003 0.0001 -0.0019 94. H 8 (pz) -0.0000 0.0000 -0.0064 -0.0007 0.0005 0.0006 -0.0006 -0.0006 95. H 9 (S) 0.0056 0.0107 0.0051 0.0018 -0.0001 -0.0004 -0.0003 0.0500 96. H 9 (S) -0.0004 0.0051 0.0003 -0.0003 -0.0003 -0.0001 -0.0003 0.0560 97. H 9 (px) -0.0001 -0.0000 0.0007 0.0006 -0.0000 -0.0000 -0.0000 0.0008 98. H 9 (py) -0.0008 -0.0002 0.0002 0.0003 -0.0000 -0.0000 -0.0000 0.0004 99. H 9 (pz) -0.0006 -0.0004 -0.0004 -0.0002 -0.0000 0.0000 -0.0000 0.0012 100. H10 (S) -0.0009 0.0002 0.0040 0.0031 -0.0003 -0.0005 0.0003 -0.0383 101. H10 (S) -0.0005 0.0002 -0.0018 -0.0015 -0.0003 0.0000 0.0005 -0.0447 102. H10 (px) 0.0000 -0.0001 0.0011 0.0009 0.0000 -0.0000 0.0000 -0.0023 103. H10 (py) 0.0000 0.0000 0.0015 0.0013 0.0000 0.0000 0.0000 -0.0074 104. H10 (pz) -0.0000 -0.0001 0.0002 0.0001 0.0000 0.0000 0.0000 -0.0100 105. H11 (S) 0.0002 -0.0008 0.0358 0.0379 -0.0011 0.0001 -0.0019 -0.0061 106. H11 (S) 0.0001 -0.0003 0.0422 0.0280 -0.0006 -0.0011 -0.0010 -0.0023 107. H11 (px) -0.0000 -0.0001 0.0006 0.0002 -0.0002 0.0000 -0.0000 0.0001 108. H11 (py) -0.0000 -0.0001 -0.0020 -0.0012 0.0001 0.0000 0.0000 -0.0006 109. H11 (pz) -0.0000 0.0001 0.0005 -0.0008 -0.0000 -0.0001 0.0000 0.0004 110. H12 (S) 0.0212 -0.0031 -0.0002 0.0006 -0.0001 0.0004 0.0002 -0.0413 111. H12 (S) 0.0058 -0.0013 0.0019 0.0033 0.0001 0.0003 -0.0001 -0.0285 112. H12 (px) 0.0002 0.0001 0.0002 0.0001 -0.0000 -0.0000 -0.0000 0.0004 113. H12 (py) 0.0016 -0.0001 -0.0003 -0.0002 -0.0000 0.0000 0.0000 -0.0003 114. H12 (pz) -0.0001 0.0004 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0023 115. H13 (S) -0.0003 -0.0001 0.3854 0.1460 -0.0033 -0.0193 0.0085 -0.0205 116. H13 (S) -0.0002 -0.0000 0.1460 0.0643 -0.0008 -0.0059 0.0022 -0.0216 117. H13 (px) -0.0000 0.0000 -0.0033 -0.0008 0.0004 0.0002 -0.0002 -0.0007 118. H13 (py) 0.0000 -0.0000 -0.0193 -0.0059 0.0002 0.0013 -0.0005 -0.0010 119. H13 (pz) 0.0000 -0.0000 0.0085 0.0022 -0.0002 -0.0005 0.0006 -0.0016 120. H14 (S) -0.0003 0.0023 -0.0205 -0.0216 -0.0007 -0.0010 -0.0016 0.3845 121. H14 (S) -0.0008 0.0023 -0.0214 -0.0164 -0.0006 -0.0003 -0.0010 0.1469 122. H14 (px) 0.0001 -0.0001 0.0007 0.0003 0.0000 -0.0000 -0.0000 0.0068 123. H14 (py) 0.0000 0.0001 0.0014 0.0007 -0.0000 -0.0001 0.0000 0.0127 124. H14 (pz) 0.0001 -0.0001 -0.0011 -0.0010 -0.0000 -0.0000 -0.0000 0.0159 125. H15 (S) 0.0004 -0.0009 -0.0284 -0.0176 0.0020 0.0006 0.0007 -0.0127 126. H15 (S) 0.0000 -0.0007 -0.0161 -0.0100 0.0016 0.0004 0.0003 -0.0023 127. H15 (px) 0.0000 -0.0000 -0.0017 -0.0015 -0.0001 -0.0001 0.0000 0.0007 128. H15 (py) -0.0001 0.0000 -0.0017 -0.0011 -0.0001 -0.0000 -0.0002 0.0028 129. H15 (pz) 0.0000 0.0000 -0.0003 -0.0002 -0.0000 -0.0001 -0.0001 0.0007 130. H16 (S) 0.0006 -0.0003 -0.0269 -0.0151 -0.0008 0.0018 0.0023 -0.0378 131. H16 (S) 0.0002 -0.0000 -0.0112 -0.0060 -0.0010 0.0013 0.0017 -0.0237 132. H16 (px) 0.0000 0.0000 -0.0005 -0.0001 -0.0001 0.0000 -0.0001 0.0013 133. H16 (py) 0.0000 -0.0000 -0.0026 -0.0018 -0.0000 -0.0000 -0.0001 0.0016 134. H16 (pz) 0.0000 0.0000 -0.0006 -0.0003 -0.0001 -0.0001 -0.0001 -0.0003 135. O17 (S) -0.0004 0.0006 0.0014 0.0023 -0.0001 0.0001 -0.0001 0.0015 136. O17 (S) 0.0000 -0.0008 -0.0030 -0.0040 0.0001 -0.0001 -0.0001 -0.0018 137. O17 (S) -0.0004 -0.0000 -0.0097 -0.0112 0.0003 -0.0002 0.0002 -0.0046 138. O17 (px) -0.0005 0.0026 -0.0041 0.0001 0.0003 0.0004 0.0003 0.0080 139. O17 (py) -0.0015 -0.0007 -0.0028 -0.0104 0.0005 -0.0002 0.0002 0.0020 140. O17 (pz) 0.0006 -0.0028 -0.0132 -0.0057 0.0001 0.0005 0.0004 0.0024 141. O17 (px) -0.0008 0.0011 -0.0078 -0.0012 0.0003 0.0005 -0.0000 0.0136 142. O17 (py) -0.0006 -0.0006 -0.0032 -0.0088 0.0004 -0.0002 0.0001 0.0080 143. O17 (pz) 0.0007 -0.0022 -0.0110 -0.0048 0.0001 0.0004 0.0004 -0.0009 144. O17 (d5) -0.0001 0.0002 -0.0002 0.0001 -0.0000 0.0000 -0.0000 0.0014 145. O17 (d2) -0.0003 -0.0001 0.0002 0.0001 -0.0000 0.0000 0.0000 -0.0003 146. O17 (d3) -0.0002 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0003 147. O17 (d4) 0.0002 -0.0001 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0005 148. O17 (d1) 0.0003 -0.0001 -0.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 149. O18 (S) 0.0001 0.0001 -0.0000 0.0011 -0.0001 -0.0000 0.0002 0.0000 150. O18 (S) -0.0002 -0.0001 -0.0011 -0.0040 0.0003 -0.0001 -0.0003 0.0006 151. O18 (S) -0.0008 -0.0000 0.0065 -0.0020 0.0005 -0.0006 -0.0006 -0.0007 152. O18 (px) -0.0007 0.0012 -0.0018 -0.0158 0.0006 -0.0006 -0.0000 -0.0003 153. O18 (py) -0.0000 0.0008 0.0037 -0.0008 0.0002 -0.0000 -0.0002 0.0012 154. O18 (pz) 0.0001 0.0010 -0.0085 -0.0088 0.0019 -0.0004 0.0001 -0.0009 155. O18 (px) -0.0003 0.0009 -0.0036 -0.0105 0.0004 -0.0002 -0.0000 -0.0015 156. O18 (py) 0.0001 0.0007 0.0053 0.0004 0.0003 -0.0002 -0.0001 0.0000 157. O18 (pz) 0.0001 0.0009 -0.0076 -0.0074 0.0014 -0.0003 -0.0000 -0.0004 158. O18 (d5) -0.0000 0.0000 0.0002 -0.0003 0.0000 -0.0000 0.0000 -0.0001 159. O18 (d2) -0.0000 -0.0000 0.0001 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 160. O18 (d3) 0.0000 0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 161. O18 (d4) 0.0000 -0.0000 0.0000 0.0005 -0.0000 0.0000 -0.0000 0.0000 162. O18 (d1) -0.0000 -0.0000 -0.0003 -0.0002 0.0000 -0.0000 -0.0000 0.0001 AO 121 122 123 124 125 126 127 128 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0000 0.0002 0.0002 -0.0000 -0.0010 0.0034 0.0003 0.0002 2. C 1 (S) -0.0031 0.0001 -0.0002 0.0001 0.0078 0.0010 -0.0005 -0.0006 3. C 1 (S) -0.0161 -0.0007 -0.0004 -0.0000 -0.0104 -0.0111 0.0004 -0.0007 4. C 1 (px) 0.0043 -0.0001 -0.0003 -0.0001 -0.0057 -0.0085 0.0005 0.0002 5. C 1 (py) 0.0066 -0.0000 0.0004 -0.0001 0.0057 0.0012 0.0001 -0.0006 6. C 1 (pz) -0.0053 0.0006 0.0001 0.0002 -0.0020 0.0008 0.0000 -0.0003 7. C 1 (px) 0.0064 0.0008 0.0002 0.0004 0.0123 0.0092 0.0002 -0.0001 8. C 1 (py) -0.0013 -0.0003 0.0001 0.0003 0.0045 0.0008 0.0003 -0.0000 9. C 1 (pz) -0.0069 0.0002 -0.0002 0.0002 0.0041 0.0015 0.0002 -0.0001 10. C 1 (d5) -0.0006 0.0001 0.0001 -0.0000 -0.0006 -0.0020 0.0000 -0.0000 11. C 1 (d2) 0.0013 -0.0001 0.0000 0.0000 -0.0019 0.0000 -0.0000 0.0000 12. C 1 (d3) 0.0016 -0.0000 -0.0000 0.0000 0.0002 0.0003 -0.0000 -0.0000 13. C 1 (d4) -0.0006 -0.0002 0.0000 -0.0000 -0.0000 0.0012 -0.0001 0.0000 14. C 1 (d1) -0.0003 -0.0002 -0.0000 -0.0000 -0.0013 -0.0009 0.0000 0.0001 15. C 2 (S) -0.0012 0.0002 0.0002 -0.0001 -0.0111 -0.0063 -0.0001 0.0003 16. C 2 (S) -0.0037 -0.0002 -0.0002 0.0003 0.0231 0.0140 0.0004 -0.0001 17. C 2 (S) 0.0150 0.0013 0.0002 0.0004 0.0700 0.0400 0.0006 -0.0013 18. C 2 (px) 0.0100 -0.0001 0.0002 -0.0002 -0.0424 -0.0402 0.0007 0.0009 19. C 2 (py) 0.0018 -0.0007 -0.0002 0.0001 0.0080 0.0095 0.0005 0.0004 20. C 2 (pz) -0.0130 -0.0002 -0.0001 -0.0004 -0.0246 -0.0276 0.0005 0.0006 21. C 2 (px) 0.0005 -0.0005 0.0001 -0.0004 -0.0462 -0.0310 -0.0004 0.0010 22. C 2 (py) -0.0061 -0.0004 -0.0004 0.0002 0.0098 0.0043 0.0007 0.0001 23. C 2 (pz) -0.0073 -0.0006 -0.0001 0.0000 -0.0188 -0.0173 0.0006 0.0005 24. C 2 (d5) -0.0003 -0.0000 -0.0000 -0.0000 0.0000 -0.0006 0.0000 0.0000 25. C 2 (d2) 0.0002 0.0000 -0.0000 -0.0000 -0.0015 0.0000 -0.0000 0.0001 26. C 2 (d3) 0.0006 -0.0000 -0.0000 0.0000 0.0003 0.0004 -0.0000 0.0000 27. C 2 (d4) 0.0015 -0.0000 -0.0000 0.0001 -0.0008 0.0000 0.0001 0.0001 28. C 2 (d1) 0.0017 -0.0000 -0.0001 0.0000 0.0002 -0.0004 0.0001 0.0002 29. C 3 (S) 0.0067 -0.0013 0.0005 -0.0005 -0.0096 -0.0065 -0.0001 0.0002 30. C 3 (S) -0.0148 0.0025 -0.0019 0.0003 0.0231 0.0162 0.0001 -0.0004 31. C 3 (S) -0.0060 0.0026 -0.0016 0.0011 0.0541 0.0327 0.0006 -0.0004 32. C 3 (px) 0.0263 -0.0040 0.0028 -0.0033 -0.0309 -0.0244 -0.0006 -0.0002 33. C 3 (py) 0.0233 0.0030 -0.0028 0.0012 0.0293 0.0240 0.0005 0.0012 34. C 3 (pz) 0.0504 -0.0045 0.0016 -0.0029 -0.0254 -0.0260 0.0001 -0.0006 35. C 3 (px) 0.0144 -0.0007 0.0014 -0.0010 -0.0240 -0.0152 -0.0007 0.0003 36. C 3 (py) 0.0065 0.0012 -0.0014 0.0007 0.0142 0.0129 0.0000 0.0008 37. C 3 (pz) 0.0092 -0.0023 0.0006 -0.0018 -0.0255 -0.0193 -0.0001 -0.0003 38. C 3 (d5) 0.0073 0.0004 0.0002 0.0002 0.0014 0.0013 0.0000 0.0000 39. C 3 (d2) 0.0035 0.0006 0.0003 0.0006 -0.0006 -0.0002 0.0000 0.0001 40. C 3 (d3) 0.0038 -0.0002 -0.0000 0.0000 0.0018 0.0001 0.0002 0.0001 41. C 3 (d4) 0.0023 -0.0001 0.0001 0.0006 0.0008 0.0002 0.0002 0.0003 42. C 3 (d1) 0.0030 -0.0000 0.0000 -0.0001 0.0010 0.0009 0.0000 0.0001 43. C 4 (S) -0.0057 0.0000 -0.0002 -0.0001 0.0099 0.0038 -0.0011 -0.0006 44. C 4 (S) 0.0174 0.0002 0.0005 0.0003 -0.0282 -0.0095 0.0009 0.0017 45. C 4 (S) 0.0240 -0.0000 0.0002 0.0008 -0.0306 -0.0116 0.0010 0.0024 46. C 4 (px) -0.0282 -0.0001 0.0002 -0.0003 0.0310 0.0379 -0.0027 -0.0021 47. C 4 (py) -0.0331 0.0006 0.0013 -0.0008 0.0049 -0.0033 -0.0021 -0.0043 48. C 4 (pz) -0.0127 -0.0000 0.0004 0.0002 0.0276 0.0247 -0.0020 -0.0032 49. C 4 (px) -0.0206 -0.0007 0.0001 -0.0004 -0.0108 0.0041 -0.0016 -0.0007 50. C 4 (py) -0.0142 0.0008 0.0011 -0.0004 0.0064 0.0009 -0.0011 -0.0024 51. C 4 (pz) -0.0126 -0.0002 -0.0002 -0.0007 0.0044 0.0079 -0.0014 -0.0014 52. C 4 (d5) 0.0002 -0.0001 -0.0002 0.0001 0.0005 -0.0010 0.0004 0.0001 53. C 4 (d2) -0.0001 0.0000 -0.0002 -0.0000 0.0128 0.0051 0.0006 -0.0002 54. C 4 (d3) 0.0010 -0.0001 -0.0000 0.0000 -0.0030 -0.0025 0.0004 0.0001 55. C 4 (d4) 0.0016 -0.0001 -0.0001 0.0002 0.0123 0.0059 0.0004 -0.0001 56. C 4 (d1) -0.0002 0.0000 0.0001 -0.0002 0.0001 -0.0013 0.0001 -0.0001 57. C 5 (S) -0.0046 -0.0026 -0.0073 -0.0094 0.0102 0.0056 0.0000 0.0014 58. C 5 (S) 0.0143 0.0043 0.0104 0.0129 -0.0290 -0.0133 -0.0012 -0.0020 59. C 5 (S) -0.0090 0.0034 0.0057 0.0063 -0.0247 -0.0156 -0.0009 -0.0023 60. C 5 (px) -0.0376 0.0097 -0.0045 -0.0070 0.0107 0.0185 -0.0019 -0.0020 61. C 5 (py) -0.0898 -0.0048 0.0012 -0.0111 -0.0384 -0.0363 -0.0027 -0.0074 62. C 5 (pz) -0.1135 -0.0069 -0.0110 -0.0034 0.0157 0.0121 0.0007 0.0019 63. C 5 (px) -0.0208 0.0037 -0.0021 -0.0034 -0.0092 -0.0005 -0.0009 -0.0010 64. C 5 (py) -0.0364 -0.0019 0.0004 -0.0049 -0.0029 -0.0084 -0.0011 -0.0037 65. C 5 (pz) -0.0418 -0.0022 -0.0043 -0.0009 0.0050 0.0044 0.0003 0.0010 66. C 5 (d5) 0.0031 -0.0001 0.0000 0.0002 -0.0003 0.0001 0.0000 0.0001 67. C 5 (d2) 0.0040 0.0006 -0.0001 0.0001 0.0074 0.0046 0.0000 0.0001 68. C 5 (d3) 0.0071 -0.0001 0.0002 0.0003 -0.0087 -0.0029 -0.0004 0.0007 69. C 5 (d4) -0.0009 -0.0003 -0.0003 0.0001 -0.0084 -0.0027 -0.0003 0.0004 70. C 5 (d1) 0.0030 -0.0000 0.0004 -0.0001 -0.0114 -0.0061 -0.0002 0.0001 71. C 6 (S) 0.0064 -0.0007 -0.0014 0.0002 -0.0704 -0.0086 -0.0101 0.0060 72. C 6 (S) -0.0153 0.0009 0.0018 -0.0014 0.1389 0.0205 0.0138 -0.0082 73. C 6 (S) -0.0134 0.0005 0.0025 -0.0010 0.0490 -0.0030 0.0071 -0.0045 74. C 6 (px) 0.0120 -0.0017 -0.0014 0.0005 -0.2840 -0.1238 -0.0046 0.0097 75. C 6 (py) 0.0445 -0.0020 -0.0072 0.0028 0.1723 0.0734 0.0096 0.0044 76. C 6 (pz) 0.0147 0.0011 0.0025 -0.0024 -0.1181 -0.0437 -0.0084 0.0049 77. C 6 (px) 0.0054 -0.0007 -0.0005 0.0000 -0.1092 -0.0471 -0.0017 0.0037 78. C 6 (py) 0.0101 -0.0011 -0.0037 0.0007 0.0671 0.0279 0.0038 0.0019 79. C 6 (pz) 0.0028 0.0001 0.0016 -0.0012 -0.0574 -0.0233 -0.0037 0.0019 80. C 6 (d5) -0.0024 -0.0003 -0.0004 -0.0002 -0.0042 -0.0020 0.0000 0.0002 81. C 6 (d2) 0.0035 0.0004 -0.0001 -0.0000 0.0087 0.0049 0.0002 0.0001 82. C 6 (d3) 0.0062 0.0000 0.0000 0.0001 -0.0052 -0.0027 0.0001 0.0004 83. C 6 (d4) -0.0021 -0.0005 -0.0005 -0.0002 0.0055 0.0027 0.0003 0.0001 84. C 6 (d1) 0.0024 -0.0001 0.0006 0.0003 -0.0112 -0.0056 -0.0003 0.0002 85. H 7 (S) 0.0105 -0.0006 -0.0001 0.0001 -0.0124 -0.0121 0.0010 0.0012 86. H 7 (S) 0.0098 -0.0002 -0.0001 0.0000 -0.0079 -0.0048 0.0004 0.0008 87. H 7 (px) 0.0001 0.0000 0.0000 0.0000 -0.0007 -0.0004 -0.0000 -0.0000 88. H 7 (py) -0.0003 0.0000 0.0000 -0.0000 0.0008 0.0009 -0.0000 -0.0000 89. H 7 (pz) -0.0004 0.0000 -0.0000 -0.0000 -0.0010 -0.0009 -0.0000 0.0000 90. H 8 (S) 0.0104 -0.0001 0.0004 0.0006 -0.0227 -0.0143 0.0005 -0.0006 91. H 8 (S) 0.0013 -0.0006 -0.0001 0.0006 -0.0181 -0.0111 0.0004 -0.0002 92. H 8 (px) -0.0001 0.0000 0.0000 0.0000 0.0017 0.0011 0.0000 -0.0001 93. H 8 (py) -0.0015 0.0000 0.0000 -0.0001 0.0001 -0.0002 -0.0001 -0.0001 94. H 8 (pz) -0.0008 -0.0000 -0.0000 0.0000 0.0021 0.0014 -0.0000 -0.0001 95. H 9 (S) 0.0585 -0.0008 0.0003 -0.0010 0.0020 -0.0033 0.0004 -0.0000 96. H 9 (S) 0.0429 -0.0001 0.0012 0.0005 0.0018 -0.0009 0.0003 0.0002 97. H 9 (px) 0.0002 -0.0001 0.0001 -0.0001 -0.0007 -0.0007 -0.0000 -0.0000 98. H 9 (py) -0.0001 0.0001 -0.0001 0.0001 0.0014 0.0009 0.0001 0.0000 99. H 9 (pz) -0.0009 0.0000 0.0001 0.0001 -0.0011 -0.0005 -0.0000 0.0000 100. H10 (S) -0.0407 -0.0094 0.0026 0.0080 -0.0373 -0.0264 0.0007 0.0007 101. H10 (S) -0.0236 -0.0051 -0.0004 0.0014 -0.0308 -0.0185 0.0003 0.0007 102. H10 (px) -0.0030 -0.0002 0.0002 0.0005 -0.0001 -0.0003 0.0000 -0.0001 103. H10 (py) -0.0030 -0.0001 -0.0001 -0.0005 -0.0016 -0.0010 -0.0001 -0.0002 104. H10 (pz) -0.0027 0.0001 -0.0006 -0.0007 0.0014 0.0011 -0.0000 0.0000 105. H11 (S) -0.0120 -0.0001 -0.0000 -0.0002 -0.0126 -0.0185 0.0003 0.0004 106. H11 (S) -0.0063 0.0001 0.0001 -0.0002 -0.0125 -0.0119 -0.0001 0.0003 107. H11 (px) 0.0000 0.0000 0.0000 -0.0000 -0.0014 -0.0012 0.0000 0.0000 108. H11 (py) -0.0005 -0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 109. H11 (pz) 0.0008 -0.0000 0.0000 -0.0000 -0.0001 0.0004 -0.0000 -0.0000 110. H12 (S) -0.0352 -0.0010 0.0010 -0.0015 -0.0177 -0.0130 -0.0009 -0.0015 111. H12 (S) -0.0202 -0.0007 0.0005 -0.0013 -0.0163 -0.0091 -0.0009 -0.0007 112. H12 (px) 0.0003 -0.0001 0.0001 -0.0000 -0.0016 -0.0010 -0.0000 -0.0000 113. H12 (py) -0.0008 0.0001 0.0000 0.0001 0.0004 0.0000 0.0000 -0.0001 114. H12 (pz) 0.0023 -0.0001 0.0001 -0.0001 -0.0009 -0.0007 -0.0000 0.0000 115. H13 (S) -0.0214 0.0007 0.0014 -0.0011 -0.0284 -0.0161 -0.0017 -0.0017 116. H13 (S) -0.0164 0.0003 0.0007 -0.0010 -0.0176 -0.0100 -0.0015 -0.0011 117. H13 (px) -0.0006 0.0000 -0.0000 -0.0000 0.0020 0.0016 -0.0001 -0.0001 118. H13 (py) -0.0003 -0.0000 -0.0001 -0.0000 0.0006 0.0004 -0.0001 -0.0000 119. H13 (pz) -0.0010 -0.0000 0.0000 -0.0000 0.0007 0.0003 0.0000 -0.0002 120. H14 (S) 0.1469 0.0068 0.0127 0.0159 -0.0127 -0.0023 0.0007 0.0028 121. H14 (S) 0.0681 0.0023 0.0037 0.0047 -0.0030 0.0005 0.0004 0.0018 122. H14 (px) 0.0023 0.0005 0.0002 0.0002 0.0010 0.0009 -0.0000 -0.0000 123. H14 (py) 0.0037 0.0002 0.0007 0.0006 -0.0025 -0.0015 -0.0001 -0.0001 124. H14 (pz) 0.0047 0.0002 0.0006 0.0011 0.0007 0.0004 0.0001 0.0001 125. H15 (S) -0.0030 0.0010 -0.0025 0.0007 0.3855 0.1494 0.0165 -0.0104 126. H15 (S) 0.0005 0.0009 -0.0015 0.0004 0.1494 0.0664 0.0050 -0.0033 127. H15 (px) 0.0004 -0.0000 -0.0001 0.0001 0.0165 0.0050 0.0012 -0.0005 128. H15 (py) 0.0018 -0.0000 -0.0001 0.0001 -0.0104 -0.0033 -0.0005 0.0006 129. H15 (pz) 0.0007 0.0001 0.0000 -0.0000 0.0087 0.0032 0.0003 -0.0002 130. H16 (S) -0.0243 -0.0021 -0.0009 0.0007 -0.0355 -0.0414 0.0085 -0.0027 131. H16 (S) -0.0128 -0.0019 -0.0006 0.0005 -0.0388 -0.0246 0.0015 -0.0000 132. H16 (px) 0.0012 -0.0001 -0.0000 -0.0000 -0.0107 -0.0030 -0.0008 0.0006 133. H16 (py) 0.0010 -0.0000 -0.0002 0.0001 0.0062 0.0021 0.0005 0.0000 134. H16 (pz) -0.0004 0.0000 0.0001 -0.0000 -0.0029 -0.0032 0.0005 -0.0002 135. O17 (S) -0.0039 0.0004 0.0001 0.0000 -0.0015 -0.0013 -0.0000 0.0000 136. O17 (S) 0.0071 -0.0010 0.0000 -0.0001 0.0020 0.0005 0.0003 0.0000 137. O17 (S) 0.0103 -0.0018 -0.0001 -0.0001 0.0127 0.0053 0.0009 -0.0002 138. O17 (px) 0.0037 0.0022 -0.0003 0.0003 -0.0024 -0.0084 0.0004 -0.0004 139. O17 (py) -0.0113 -0.0010 -0.0005 0.0002 0.0030 0.0106 -0.0007 0.0008 140. O17 (pz) -0.0253 0.0005 0.0003 -0.0007 -0.0088 -0.0167 0.0005 0.0003 141. O17 (px) 0.0041 0.0020 -0.0000 0.0005 0.0029 -0.0028 0.0003 -0.0001 142. O17 (py) -0.0054 -0.0006 -0.0001 0.0002 0.0058 0.0091 -0.0004 0.0005 143. O17 (pz) -0.0198 0.0006 0.0001 -0.0003 -0.0056 -0.0110 0.0004 0.0002 144. O17 (d5) 0.0010 -0.0000 0.0001 -0.0000 -0.0009 -0.0010 0.0000 -0.0000 145. O17 (d2) -0.0003 0.0001 -0.0000 0.0001 -0.0000 0.0002 0.0000 0.0000 146. O17 (d3) -0.0004 0.0000 -0.0000 0.0000 0.0005 0.0002 0.0000 0.0000 147. O17 (d4) -0.0002 0.0001 -0.0000 0.0000 0.0003 0.0001 0.0000 -0.0000 148. O17 (d1) -0.0005 -0.0000 0.0000 -0.0000 -0.0002 -0.0006 -0.0000 -0.0000 149. O18 (S) 0.0007 0.0000 0.0000 0.0000 -0.0009 -0.0017 -0.0001 0.0001 150. O18 (S) -0.0007 0.0000 0.0001 -0.0000 0.0013 0.0038 0.0001 -0.0000 151. O18 (S) -0.0033 -0.0000 0.0002 -0.0002 0.0001 0.0054 -0.0001 0.0001 152. O18 (px) 0.0022 -0.0002 0.0004 0.0003 -0.0019 0.0125 -0.0000 0.0000 153. O18 (py) -0.0050 -0.0001 -0.0001 -0.0003 0.0015 -0.0000 0.0002 -0.0001 154. O18 (pz) 0.0066 -0.0013 -0.0003 0.0003 -0.0002 0.0060 -0.0001 0.0000 155. O18 (px) 0.0018 -0.0003 0.0002 0.0002 -0.0033 0.0068 -0.0000 -0.0000 156. O18 (py) -0.0037 -0.0000 -0.0001 -0.0003 0.0009 0.0001 0.0001 -0.0001 157. O18 (pz) 0.0054 -0.0010 -0.0002 0.0001 -0.0017 0.0043 -0.0001 0.0001 158. O18 (d5) 0.0001 -0.0000 0.0000 0.0000 -0.0002 0.0002 0.0000 -0.0000 159. O18 (d2) -0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0002 -0.0000 0.0000 160. O18 (d3) 0.0001 -0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 161. O18 (d4) -0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0004 -0.0000 -0.0000 162. O18 (d1) 0.0000 -0.0000 -0.0000 0.0000 -0.0002 -0.0001 -0.0000 0.0000 AO 129 130 131 132 133 134 135 136 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0001 -0.0018 0.0015 -0.0002 0.0004 0.0001 0.0081 -0.0127 2. C 1 (S) 0.0002 -0.0111 -0.0044 0.0005 -0.0007 -0.0010 -0.0097 0.0151 3. C 1 (S) -0.0017 0.0532 0.0254 -0.0009 -0.0003 0.0015 0.0211 -0.0234 4. C 1 (px) 0.0006 0.0078 -0.0049 -0.0005 0.0004 0.0010 0.0193 -0.0387 5. C 1 (py) -0.0002 0.0005 0.0093 0.0004 -0.0003 -0.0008 0.0351 -0.0751 6. C 1 (pz) -0.0005 0.0053 -0.0061 -0.0006 0.0003 -0.0010 0.0014 -0.0038 7. C 1 (px) 0.0007 -0.0190 -0.0112 -0.0001 0.0003 -0.0010 -0.0172 0.0218 8. C 1 (py) -0.0000 0.0039 0.0037 0.0000 0.0001 -0.0000 0.0010 -0.0171 9. C 1 (pz) 0.0001 0.0008 -0.0072 -0.0005 0.0003 -0.0003 0.0088 -0.0173 10. C 1 (d5) 0.0000 -0.0004 0.0015 0.0000 0.0000 0.0001 0.0060 -0.0122 11. C 1 (d2) -0.0000 0.0018 0.0002 0.0000 -0.0001 0.0001 -0.0045 0.0074 12. C 1 (d3) 0.0001 -0.0013 0.0003 0.0002 -0.0002 -0.0000 0.0019 -0.0031 13. C 1 (d4) -0.0001 0.0005 -0.0006 -0.0000 -0.0001 -0.0000 0.0073 -0.0150 14. C 1 (d1) 0.0001 -0.0007 0.0001 0.0001 -0.0000 0.0001 -0.0117 0.0232 15. C 2 (S) -0.0004 0.0058 0.0035 -0.0001 0.0002 0.0004 -0.0023 0.0051 16. C 2 (S) 0.0004 -0.0087 -0.0055 -0.0003 -0.0003 -0.0011 0.0058 -0.0103 17. C 2 (S) 0.0018 -0.0633 -0.0253 -0.0001 -0.0002 -0.0042 -0.0046 0.0046 18. C 2 (px) 0.0004 0.0199 0.0226 0.0016 0.0002 0.0019 0.0007 -0.0031 19. C 2 (py) 0.0002 0.0039 -0.0037 -0.0007 0.0005 0.0002 -0.0112 0.0241 20. C 2 (pz) 0.0004 0.0173 0.0135 0.0001 -0.0004 0.0024 -0.0037 0.0110 21. C 2 (px) -0.0003 0.0206 0.0157 0.0012 -0.0003 0.0018 0.0042 0.0006 22. C 2 (py) 0.0002 0.0083 -0.0002 -0.0006 0.0006 0.0004 0.0056 -0.0035 23. C 2 (pz) -0.0002 0.0263 0.0132 -0.0001 0.0000 0.0021 0.0002 -0.0021 24. C 2 (d5) 0.0001 -0.0008 -0.0004 0.0000 0.0000 0.0001 0.0002 -0.0000 25. C 2 (d2) 0.0001 -0.0025 -0.0025 0.0001 0.0001 0.0001 -0.0009 0.0012 26. C 2 (d3) -0.0000 0.0005 0.0008 0.0001 0.0000 -0.0001 -0.0008 0.0008 27. C 2 (d4) 0.0000 0.0006 0.0001 0.0001 0.0001 0.0001 0.0018 -0.0020 28. C 2 (d1) 0.0002 -0.0016 -0.0008 0.0001 0.0002 0.0001 -0.0002 0.0002 29. C 3 (S) -0.0001 0.0032 0.0030 -0.0003 -0.0000 0.0003 0.0050 -0.0054 30. C 3 (S) 0.0001 -0.0022 -0.0057 -0.0000 0.0007 -0.0005 -0.0064 0.0021 31. C 3 (S) 0.0013 -0.0405 -0.0228 0.0001 0.0010 -0.0025 0.0329 -0.0516 32. C 3 (px) -0.0001 0.0009 0.0024 0.0005 -0.0013 0.0007 -0.0325 0.0709 33. C 3 (py) -0.0001 -0.0070 -0.0079 -0.0005 0.0013 -0.0009 -0.0057 0.0132 34. C 3 (pz) 0.0004 0.0103 0.0072 0.0004 -0.0013 0.0014 0.0166 -0.0384 35. C 3 (px) -0.0001 -0.0014 0.0002 0.0004 -0.0004 0.0005 -0.0061 0.0210 36. C 3 (py) -0.0001 -0.0096 -0.0057 0.0001 0.0007 -0.0009 0.0073 -0.0075 37. C 3 (pz) -0.0004 0.0228 0.0111 -0.0001 -0.0007 0.0015 -0.0001 -0.0076 38. C 3 (d5) 0.0001 -0.0023 -0.0017 0.0000 -0.0001 0.0000 0.0016 -0.0032 39. C 3 (d2) 0.0000 -0.0009 -0.0015 -0.0001 0.0001 0.0001 0.0080 -0.0162 40. C 3 (d3) -0.0000 0.0012 0.0012 0.0000 0.0002 -0.0000 -0.0012 0.0022 41. C 3 (d4) -0.0002 0.0036 0.0025 0.0000 0.0004 -0.0001 -0.0074 0.0163 42. C 3 (d1) -0.0000 -0.0009 -0.0009 0.0000 0.0000 -0.0000 0.0016 -0.0036 43. C 4 (S) -0.0010 0.0087 0.0060 -0.0002 -0.0005 -0.0005 0.0003 -0.0003 44. C 4 (S) 0.0019 -0.0316 -0.0152 0.0016 0.0011 0.0007 -0.0005 0.0013 45. C 4 (S) 0.0009 -0.0010 -0.0074 0.0011 0.0016 0.0019 0.0002 0.0052 46. C 4 (px) -0.0024 -0.0009 -0.0209 -0.0030 -0.0022 -0.0022 -0.0005 0.0021 47. C 4 (py) -0.0035 0.0206 0.0277 -0.0024 -0.0039 -0.0029 0.0011 -0.0041 48. C 4 (pz) -0.0044 0.0452 0.0468 -0.0017 -0.0028 -0.0045 -0.0003 -0.0015 49. C 4 (px) -0.0017 0.0195 0.0005 -0.0012 -0.0013 0.0002 -0.0027 0.0043 50. C 4 (py) -0.0012 -0.0026 0.0075 -0.0011 -0.0022 -0.0017 -0.0007 -0.0023 51. C 4 (pz) -0.0019 0.0157 0.0181 -0.0006 -0.0016 -0.0020 0.0003 0.0003 52. C 4 (d5) -0.0003 0.0132 0.0058 -0.0003 0.0003 0.0005 -0.0003 0.0009 53. C 4 (d2) 0.0006 -0.0054 -0.0046 -0.0002 0.0003 0.0000 -0.0006 0.0012 54. C 4 (d3) -0.0000 0.0102 0.0033 -0.0002 0.0003 0.0007 -0.0000 -0.0001 55. C 4 (d4) 0.0002 -0.0036 -0.0013 -0.0001 0.0003 -0.0004 -0.0005 0.0010 56. C 4 (d1) 0.0004 -0.0049 -0.0026 0.0001 -0.0000 0.0001 -0.0003 0.0007 57. C 5 (S) -0.0006 0.0081 0.0058 0.0004 0.0006 -0.0003 -0.0012 0.0026 58. C 5 (S) 0.0012 -0.0304 -0.0141 -0.0003 -0.0021 0.0003 0.0042 -0.0080 59. C 5 (S) 0.0002 0.0024 -0.0020 -0.0014 -0.0016 0.0012 -0.0117 0.0184 60. C 5 (px) 0.0011 -0.0220 -0.0359 -0.0020 -0.0014 0.0014 0.0082 -0.0207 61. C 5 (py) 0.0026 -0.0232 -0.0120 -0.0019 -0.0073 0.0022 -0.0005 0.0016 62. C 5 (pz) -0.0018 0.0386 0.0388 0.0012 0.0026 -0.0020 -0.0027 0.0058 63. C 5 (px) -0.0003 0.0144 -0.0029 -0.0012 -0.0009 0.0015 -0.0053 0.0068 64. C 5 (py) 0.0013 -0.0169 -0.0081 -0.0011 -0.0035 0.0003 -0.0009 0.0013 65. C 5 (pz) -0.0009 0.0189 0.0176 0.0005 0.0014 -0.0008 -0.0054 0.0103 66. C 5 (d5) -0.0003 0.0053 0.0028 -0.0001 0.0001 0.0000 0.0005 -0.0007 67. C 5 (d2) 0.0004 -0.0116 -0.0058 0.0002 0.0001 -0.0005 -0.0007 0.0004 68. C 5 (d3) 0.0000 -0.0090 -0.0025 0.0007 0.0001 -0.0004 -0.0007 0.0016 69. C 5 (d4) -0.0005 0.0077 0.0047 0.0002 0.0000 0.0001 -0.0010 0.0018 70. C 5 (d1) -0.0001 0.0060 0.0016 0.0000 -0.0002 0.0006 0.0008 -0.0009 71. C 6 (S) -0.0035 -0.0678 -0.0032 0.0081 -0.0026 -0.0086 -0.0007 0.0025 72. C 6 (S) 0.0053 0.1354 0.0121 -0.0112 0.0036 0.0125 0.0019 -0.0033 73. C 6 (S) 0.0038 0.0607 -0.0027 -0.0056 0.0014 0.0079 0.0044 -0.0118 74. C 6 (px) -0.0089 0.2174 0.0876 0.0030 0.0013 0.0127 0.0009 0.0001 75. C 6 (py) 0.0052 -0.0603 -0.0262 0.0012 0.0099 -0.0035 -0.0053 0.0119 76. C 6 (pz) 0.0081 -0.2705 -0.1079 0.0116 -0.0033 -0.0058 0.0005 0.0001 77. C 6 (px) -0.0032 0.0804 0.0306 0.0012 0.0004 0.0051 -0.0006 -0.0002 78. C 6 (py) 0.0018 -0.0188 -0.0072 0.0005 0.0040 -0.0013 -0.0034 0.0083 79. C 6 (pz) 0.0039 -0.1218 -0.0475 0.0053 -0.0018 -0.0023 -0.0013 -0.0011 80. C 6 (d5) -0.0003 0.0080 0.0046 0.0000 0.0001 0.0002 0.0001 0.0000 81. C 6 (d2) 0.0006 -0.0144 -0.0077 0.0002 0.0002 -0.0004 -0.0003 -0.0002 82. C 6 (d3) -0.0001 0.0032 0.0017 0.0002 0.0003 0.0002 -0.0001 0.0005 83. C 6 (d4) -0.0002 0.0062 0.0028 -0.0002 0.0003 0.0000 -0.0003 0.0008 84. C 6 (d1) 0.0001 -0.0040 -0.0017 0.0003 -0.0002 0.0002 0.0001 0.0005 85. H 7 (S) 0.0007 0.0085 0.0076 0.0007 0.0006 0.0008 -0.0048 0.0084 86. H 7 (S) 0.0004 0.0023 0.0016 0.0005 0.0005 0.0005 -0.0071 0.0111 87. H 7 (px) -0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0001 88. H 7 (py) -0.0000 -0.0008 -0.0007 -0.0000 0.0000 -0.0000 0.0002 -0.0008 89. H 7 (pz) 0.0000 0.0002 0.0003 0.0000 -0.0000 0.0001 0.0003 -0.0005 90. H 8 (S) -0.0026 0.0523 0.0541 0.0003 -0.0005 -0.0009 0.0000 -0.0029 91. H 8 (S) -0.0025 0.0609 0.0405 -0.0006 -0.0000 0.0007 0.0002 -0.0015 92. H 8 (px) -0.0000 -0.0003 0.0006 -0.0001 -0.0001 -0.0002 0.0001 -0.0001 93. H 8 (py) -0.0001 0.0007 0.0002 -0.0001 -0.0001 -0.0000 0.0001 -0.0003 94. H 8 (pz) -0.0001 0.0013 -0.0006 -0.0001 -0.0000 0.0000 0.0001 -0.0000 95. H 9 (S) 0.0005 -0.0010 -0.0022 0.0004 -0.0005 0.0005 -0.0001 -0.0085 96. H 9 (S) 0.0004 -0.0068 -0.0023 0.0004 -0.0003 0.0000 -0.0071 0.0140 97. H 9 (px) 0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0007 0.0006 98. H 9 (py) -0.0000 0.0000 -0.0001 -0.0000 0.0001 -0.0000 -0.0002 0.0007 99. H 9 (pz) 0.0000 -0.0004 -0.0001 0.0000 -0.0000 0.0000 0.0012 -0.0013 100. H10 (S) -0.0021 0.0502 0.0510 0.0013 0.0003 -0.0003 -0.0068 0.0168 101. H10 (S) -0.0022 0.0570 0.0377 0.0002 0.0001 0.0011 -0.0041 0.0108 102. H10 (px) 0.0000 -0.0006 0.0008 0.0000 -0.0000 -0.0001 -0.0002 0.0007 103. H10 (py) 0.0000 -0.0006 -0.0004 -0.0000 -0.0002 0.0001 0.0005 -0.0008 104. H10 (pz) -0.0001 0.0014 -0.0000 -0.0001 0.0001 0.0000 0.0002 -0.0004 105. H11 (S) 0.0006 0.0042 0.0053 0.0002 -0.0006 0.0016 0.0017 0.0010 106. H11 (S) 0.0004 -0.0019 -0.0004 0.0002 -0.0002 0.0010 -0.0008 0.0039 107. H11 (px) 0.0000 0.0000 0.0005 0.0001 0.0000 0.0000 -0.0001 -0.0004 108. H11 (py) 0.0000 0.0004 0.0001 -0.0000 -0.0000 0.0000 -0.0006 0.0015 109. H11 (pz) -0.0000 -0.0006 -0.0005 0.0000 0.0000 -0.0000 -0.0002 0.0006 110. H12 (S) 0.0003 0.0007 0.0008 0.0004 -0.0014 0.0006 0.0149 -0.0398 111. H12 (S) 0.0001 -0.0029 -0.0010 0.0002 -0.0011 0.0004 0.0067 -0.0148 112. H12 (px) -0.0000 0.0004 0.0004 0.0000 -0.0001 0.0000 -0.0009 0.0013 113. H12 (py) 0.0000 0.0006 0.0002 0.0000 0.0000 0.0000 -0.0004 0.0000 114. H12 (pz) 0.0000 -0.0003 -0.0000 0.0000 -0.0000 0.0000 0.0006 -0.0008 115. H13 (S) -0.0003 -0.0269 -0.0112 -0.0005 -0.0026 -0.0006 0.0014 -0.0030 116. H13 (S) -0.0002 -0.0151 -0.0060 -0.0001 -0.0018 -0.0003 0.0023 -0.0040 117. H13 (px) -0.0000 -0.0008 -0.0010 -0.0001 -0.0000 -0.0001 -0.0001 0.0001 118. H13 (py) -0.0001 0.0018 0.0013 0.0000 -0.0000 -0.0001 0.0001 -0.0001 119. H13 (pz) -0.0001 0.0023 0.0017 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 120. H14 (S) 0.0007 -0.0378 -0.0237 0.0013 0.0016 -0.0003 0.0015 -0.0018 121. H14 (S) 0.0007 -0.0243 -0.0128 0.0012 0.0010 -0.0004 -0.0039 0.0071 122. H14 (px) 0.0001 -0.0021 -0.0019 -0.0001 -0.0000 0.0000 0.0004 -0.0010 123. H14 (py) 0.0000 -0.0009 -0.0006 -0.0000 -0.0002 0.0001 0.0001 0.0000 124. H14 (pz) -0.0000 0.0007 0.0005 -0.0000 0.0001 -0.0000 0.0000 -0.0001 125. H15 (S) 0.0087 -0.0355 -0.0388 -0.0107 0.0062 -0.0029 -0.0015 0.0020 126. H15 (S) 0.0032 -0.0414 -0.0246 -0.0030 0.0021 -0.0032 -0.0013 0.0005 127. H15 (px) 0.0003 0.0085 0.0015 -0.0008 0.0005 0.0005 -0.0000 0.0003 128. H15 (py) -0.0002 -0.0027 -0.0000 0.0006 0.0000 -0.0002 0.0000 0.0000 129. H15 (pz) 0.0005 -0.0089 -0.0045 -0.0000 0.0001 -0.0002 0.0000 0.0002 130. H16 (S) -0.0089 0.3834 0.1400 -0.0116 0.0032 0.0171 0.0007 -0.0022 131. H16 (S) -0.0045 0.1400 0.0631 -0.0028 0.0006 0.0051 -0.0032 0.0052 132. H16 (px) -0.0000 -0.0116 -0.0028 0.0008 -0.0002 -0.0006 -0.0001 0.0002 133. H16 (py) 0.0001 0.0032 0.0006 -0.0002 0.0004 0.0002 0.0000 0.0001 134. H16 (pz) -0.0002 0.0171 0.0051 -0.0006 0.0002 0.0011 -0.0002 0.0001 135. O17 (S) 0.0000 0.0007 -0.0032 -0.0001 0.0000 -0.0002 2.0860 -0.1638 136. O17 (S) 0.0002 -0.0022 0.0052 0.0002 0.0001 0.0001 -0.1638 0.4489 137. O17 (S) 0.0006 -0.0057 0.0058 0.0001 0.0002 -0.0001 -0.2683 0.5001 138. O17 (px) 0.0007 0.0014 -0.0056 -0.0012 0.0011 0.0009 -0.0144 0.0334 139. O17 (py) -0.0003 -0.0112 -0.0104 0.0008 -0.0007 -0.0006 0.0302 -0.0717 140. O17 (pz) -0.0007 0.0208 -0.0014 -0.0017 0.0034 0.0003 0.0181 -0.0367 141. O17 (px) 0.0007 -0.0070 -0.0077 -0.0007 0.0010 0.0002 -0.0064 0.0213 142. O17 (py) 0.0001 -0.0148 -0.0107 0.0006 -0.0005 -0.0007 0.0207 -0.0658 143. O17 (pz) -0.0006 0.0170 0.0005 -0.0013 0.0024 0.0003 0.0113 -0.0302 144. O17 (d5) -0.0000 0.0009 0.0004 -0.0000 0.0001 0.0001 0.0016 -0.0027 145. O17 (d2) -0.0000 0.0004 0.0001 -0.0000 0.0000 0.0000 0.0013 -0.0019 146. O17 (d3) -0.0000 0.0001 -0.0005 -0.0000 0.0001 -0.0000 0.0009 -0.0023 147. O17 (d4) 0.0000 0.0003 -0.0000 -0.0000 0.0000 0.0000 -0.0014 0.0032 148. O17 (d1) 0.0000 -0.0003 -0.0002 -0.0000 0.0000 0.0000 -0.0027 0.0057 149. O18 (S) -0.0000 0.0012 -0.0021 0.0002 -0.0001 -0.0001 -0.0026 0.0057 150. O18 (S) -0.0002 -0.0019 0.0013 -0.0004 0.0002 -0.0001 0.0034 -0.0098 151. O18 (S) -0.0001 -0.0081 -0.0021 -0.0003 0.0003 -0.0004 0.0074 -0.0158 152. O18 (px) -0.0008 0.0030 -0.0042 -0.0006 -0.0002 -0.0008 -0.0154 0.0320 153. O18 (py) 0.0007 -0.0076 -0.0031 -0.0001 0.0003 0.0004 -0.0310 0.0620 154. O18 (pz) 0.0002 0.0055 -0.0167 -0.0004 -0.0008 0.0001 -0.0022 0.0001 155. O18 (px) -0.0006 0.0074 0.0001 -0.0004 -0.0002 -0.0003 -0.0081 0.0187 156. O18 (py) 0.0005 -0.0058 -0.0032 -0.0002 0.0002 0.0004 -0.0216 0.0476 157. O18 (pz) 0.0000 0.0043 -0.0104 -0.0002 -0.0007 0.0001 -0.0024 0.0030 158. O18 (d5) -0.0000 0.0004 -0.0005 -0.0000 -0.0000 -0.0000 0.0001 -0.0001 159. O18 (d2) -0.0000 -0.0001 0.0006 0.0000 0.0000 -0.0000 -0.0002 0.0007 160. O18 (d3) 0.0000 -0.0002 0.0001 0.0000 -0.0000 -0.0000 0.0001 0.0001 161. O18 (d4) 0.0000 -0.0002 0.0002 0.0000 -0.0000 0.0000 0.0001 -0.0008 162. O18 (d1) -0.0000 0.0001 -0.0001 -0.0000 0.0000 0.0000 -0.0003 0.0001 AO 137 138 139 140 141 142 143 144 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0023 -0.0338 -0.0634 -0.0035 -0.0171 -0.0326 -0.0019 0.0033 2. C 1 (S) -0.0269 0.0731 0.1418 0.0052 0.0270 0.0646 0.0045 -0.0050 3. C 1 (S) -0.0553 0.0773 0.0822 -0.0048 0.0292 0.0299 0.0011 -0.0029 4. C 1 (px) -0.0173 -0.0429 -0.1911 0.0441 -0.0007 -0.0968 0.0174 0.0040 5. C 1 (py) -0.0615 -0.1588 -0.2487 -0.0509 -0.0639 -0.1486 -0.0446 0.0041 6. C 1 (pz) -0.0121 0.0515 -0.0354 0.1065 0.0275 -0.0283 0.0587 0.0017 7. C 1 (px) 0.0435 -0.0020 -0.0516 0.0172 0.0052 -0.0235 0.0073 0.0014 8. C 1 (py) -0.0028 -0.0430 0.0587 0.0250 -0.0155 0.0461 0.0151 -0.0006 9. C 1 (pz) -0.0238 0.0268 0.0236 0.0781 0.0175 0.0165 0.0460 0.0000 10. C 1 (d5) -0.0174 -0.0058 -0.0202 0.0109 -0.0007 -0.0130 0.0084 0.0006 11. C 1 (d2) 0.0134 0.0008 0.0068 -0.0328 -0.0029 0.0042 -0.0228 -0.0005 12. C 1 (d3) -0.0074 -0.0103 -0.0077 -0.0407 -0.0105 -0.0071 -0.0278 -0.0006 13. C 1 (d4) -0.0161 -0.0431 0.0178 -0.0064 -0.0247 0.0169 -0.0072 -0.0006 14. C 1 (d1) 0.0347 0.0124 0.0431 0.0004 0.0073 0.0284 0.0007 -0.0006 15. C 2 (S) 0.0084 0.0023 0.0220 0.0070 0.0056 0.0176 0.0043 -0.0000 16. C 2 (S) -0.0243 -0.0038 -0.0432 -0.0128 -0.0030 -0.0361 -0.0108 -0.0001 17. C 2 (S) -0.0200 -0.0296 -0.1548 -0.0619 -0.0199 -0.1110 -0.0440 0.0011 18. C 2 (px) -0.0089 -0.0106 -0.0147 -0.0105 -0.0139 -0.0154 -0.0075 0.0007 19. C 2 (py) 0.0662 0.0161 0.0937 0.0374 0.0085 0.0797 0.0325 0.0003 20. C 2 (pz) 0.0172 -0.0015 0.0587 -0.0009 0.0026 0.0478 -0.0025 -0.0005 21. C 2 (px) -0.0056 -0.0095 -0.0501 -0.0308 -0.0104 -0.0366 -0.0212 0.0006 22. C 2 (py) 0.0100 0.0111 0.0720 0.0423 0.0078 0.0554 0.0326 -0.0005 23. C 2 (pz) 0.0018 -0.0112 0.0784 -0.0009 -0.0080 0.0567 -0.0013 -0.0012 24. C 2 (d5) -0.0005 -0.0028 -0.0021 -0.0054 -0.0013 -0.0014 -0.0034 -0.0000 25. C 2 (d2) 0.0011 0.0026 0.0033 -0.0005 0.0009 0.0020 -0.0001 -0.0001 26. C 2 (d3) 0.0003 -0.0010 0.0023 -0.0010 -0.0007 0.0006 -0.0005 -0.0001 27. C 2 (d4) -0.0007 -0.0034 -0.0059 -0.0002 -0.0011 -0.0025 -0.0001 0.0001 28. C 2 (d1) 0.0009 -0.0009 0.0059 -0.0028 -0.0010 0.0042 -0.0013 -0.0000 29. C 3 (S) 0.0003 0.0531 -0.0051 -0.0283 0.0272 -0.0100 -0.0197 0.0011 30. C 3 (S) -0.0147 -0.1144 0.0141 0.0674 -0.0579 0.0207 0.0429 -0.0013 31. C 3 (S) -0.0684 -0.0906 0.0341 0.0365 -0.0447 0.0335 0.0231 -0.0014 32. C 3 (px) 0.0600 -0.2762 0.0175 0.1537 -0.1480 0.0393 0.0801 0.0024 33. C 3 (py) 0.0155 -0.0169 0.0017 0.0087 0.0113 -0.0059 0.0010 0.0016 34. C 3 (pz) -0.0197 0.1464 -0.0074 -0.0753 0.0614 -0.0164 -0.0547 0.0063 35. C 3 (px) 0.0186 -0.0571 -0.0407 0.0928 -0.0221 -0.0179 0.0563 0.0028 36. C 3 (py) -0.0107 -0.0373 0.0144 0.0143 -0.0122 0.0102 0.0068 0.0003 37. C 3 (pz) -0.0020 0.0569 0.0100 0.0073 0.0239 0.0022 0.0047 0.0025 38. C 3 (d5) -0.0016 -0.0019 -0.0021 -0.0312 -0.0027 -0.0016 -0.0214 -0.0002 39. C 3 (d2) -0.0181 0.0360 0.0003 0.0095 0.0210 -0.0023 0.0086 0.0004 40. C 3 (d3) 0.0036 0.0046 -0.0155 -0.0019 0.0029 -0.0104 -0.0017 0.0005 41. C 3 (d4) 0.0165 -0.0173 -0.0085 0.0292 -0.0059 -0.0039 0.0183 0.0003 42. C 3 (d1) -0.0052 -0.0090 0.0309 0.0023 -0.0070 0.0210 0.0011 -0.0005 43. C 4 (S) -0.0046 -0.0027 0.0021 -0.0027 -0.0003 -0.0009 -0.0016 -0.0000 44. C 4 (S) 0.0097 0.0039 -0.0022 0.0066 0.0025 0.0025 0.0036 0.0001 45. C 4 (S) 0.0165 0.0281 -0.0184 0.0049 0.0179 -0.0085 0.0020 0.0008 46. C 4 (px) 0.0045 0.0130 -0.0055 0.0115 0.0092 -0.0020 0.0084 -0.0001 47. C 4 (py) -0.0102 -0.0088 0.0062 -0.0100 -0.0122 0.0011 -0.0073 -0.0003 48. C 4 (pz) 0.0096 0.0044 0.0002 0.0101 0.0040 0.0015 0.0088 -0.0003 49. C 4 (px) 0.0075 0.0049 0.0024 0.0090 0.0019 0.0027 0.0064 -0.0001 50. C 4 (py) -0.0066 -0.0133 0.0110 -0.0124 -0.0121 0.0057 -0.0086 -0.0005 51. C 4 (pz) 0.0057 -0.0040 -0.0077 -0.0084 -0.0020 -0.0043 -0.0056 -0.0002 52. C 4 (d5) 0.0016 0.0004 0.0003 0.0004 0.0003 0.0002 0.0004 0.0000 53. C 4 (d2) 0.0024 0.0010 0.0035 -0.0004 0.0011 0.0029 -0.0002 -0.0001 54. C 4 (d3) 0.0001 0.0001 0.0005 0.0017 -0.0002 0.0002 0.0014 0.0000 55. C 4 (d4) 0.0028 -0.0002 0.0013 -0.0007 -0.0001 0.0013 -0.0003 -0.0000 56. C 4 (d1) 0.0018 0.0020 0.0037 0.0020 0.0012 0.0030 0.0015 0.0000 57. C 5 (S) 0.0022 -0.0162 0.0088 -0.0098 -0.0145 0.0078 -0.0100 0.0002 58. C 5 (S) -0.0141 0.0325 -0.0149 0.0280 0.0304 -0.0129 0.0244 -0.0005 59. C 5 (S) 0.0172 0.1039 -0.0829 0.0816 0.0759 -0.0626 0.0628 0.0020 60. C 5 (px) -0.0375 0.0728 -0.0312 0.0206 0.0601 -0.0263 0.0245 -0.0019 61. C 5 (py) 0.0045 -0.0243 0.0030 -0.0186 -0.0265 0.0023 -0.0176 0.0009 62. C 5 (pz) 0.0129 0.0148 -0.0144 0.0165 0.0079 -0.0207 0.0178 -0.0016 63. C 5 (px) 0.0061 0.0587 -0.0425 -0.0031 0.0404 -0.0335 0.0034 -0.0002 64. C 5 (py) 0.0035 -0.0184 -0.0058 -0.0476 -0.0178 -0.0046 -0.0357 0.0000 65. C 5 (pz) 0.0148 0.0420 -0.0350 0.0434 0.0292 -0.0295 0.0341 0.0005 66. C 5 (d5) 0.0003 0.0059 -0.0014 -0.0052 0.0028 -0.0017 -0.0035 0.0002 67. C 5 (d2) 0.0003 0.0030 -0.0010 0.0013 0.0031 -0.0006 0.0010 0.0000 68. C 5 (d3) 0.0015 -0.0041 0.0004 0.0029 -0.0018 0.0009 0.0012 0.0002 69. C 5 (d4) 0.0015 -0.0075 0.0006 0.0027 -0.0040 0.0004 0.0014 0.0000 70. C 5 (d1) -0.0007 0.0042 -0.0010 0.0000 0.0022 -0.0010 -0.0003 0.0003 71. C 6 (S) -0.0029 -0.0060 -0.0004 -0.0035 -0.0035 -0.0017 -0.0031 -0.0002 72. C 6 (S) -0.0015 0.0220 -0.0081 0.0125 0.0123 -0.0057 0.0101 0.0006 73. C 6 (S) -0.0119 -0.0093 0.0459 0.0268 -0.0087 0.0348 0.0189 -0.0005 74. C 6 (px) -0.0081 0.0031 -0.0047 0.0202 -0.0020 -0.0088 0.0152 0.0009 75. C 6 (py) 0.0222 -0.0223 0.0138 -0.0018 -0.0091 0.0129 -0.0027 -0.0006 76. C 6 (pz) -0.0003 0.0080 0.0095 -0.0113 0.0090 0.0109 -0.0092 -0.0002 77. C 6 (px) -0.0015 -0.0222 0.0159 -0.0210 -0.0169 0.0100 -0.0152 -0.0004 78. C 6 (py) 0.0112 -0.0062 -0.0119 0.0039 -0.0003 -0.0076 0.0020 0.0000 79. C 6 (pz) -0.0016 -0.0191 0.0305 -0.0165 -0.0129 0.0237 -0.0118 -0.0009 80. C 6 (d5) 0.0006 0.0014 -0.0014 0.0018 0.0007 -0.0013 0.0014 0.0000 81. C 6 (d2) -0.0003 0.0009 0.0011 0.0003 0.0014 0.0012 0.0002 -0.0001 82. C 6 (d3) 0.0006 -0.0010 -0.0014 -0.0010 -0.0008 -0.0006 -0.0010 0.0001 83. C 6 (d4) 0.0018 -0.0030 0.0016 -0.0019 -0.0025 0.0011 -0.0015 -0.0000 84. C 6 (d1) 0.0006 0.0005 -0.0027 0.0017 0.0002 -0.0015 0.0008 0.0002 85. H 7 (S) 0.0227 0.0027 0.0462 0.0160 -0.0053 0.0335 0.0144 0.0004 86. H 7 (S) 0.0295 0.0127 0.0597 0.0079 0.0048 0.0429 0.0069 -0.0000 87. H 7 (px) 0.0000 0.0003 -0.0012 -0.0017 0.0004 -0.0009 -0.0013 -0.0000 88. H 7 (py) -0.0016 -0.0012 0.0021 0.0021 -0.0006 0.0017 0.0015 -0.0000 89. H 7 (pz) -0.0013 -0.0015 0.0016 0.0008 -0.0009 0.0013 0.0005 -0.0000 90. H 8 (S) 0.0049 -0.0053 -0.0024 0.0038 -0.0054 -0.0018 0.0035 0.0000 91. H 8 (S) -0.0010 -0.0042 -0.0085 0.0044 -0.0050 -0.0080 0.0040 0.0002 92. H 8 (px) 0.0006 0.0003 0.0000 0.0005 0.0003 0.0003 0.0003 -0.0000 93. H 8 (py) -0.0008 0.0001 0.0002 0.0001 -0.0001 -0.0001 0.0001 -0.0000 94. H 8 (pz) -0.0004 0.0001 -0.0004 -0.0001 0.0002 -0.0004 -0.0000 0.0000 95. H 9 (S) 0.0035 0.0200 -0.0228 -0.0905 0.0030 -0.0190 -0.0702 0.0044 96. H 9 (S) 0.0287 0.0126 -0.0454 -0.1086 0.0019 -0.0325 -0.0787 0.0018 97. H 9 (px) -0.0001 -0.0079 0.0011 0.0026 -0.0043 0.0015 0.0012 -0.0000 98. H 9 (py) 0.0006 0.0004 -0.0019 -0.0005 0.0011 -0.0015 -0.0003 -0.0000 99. H 9 (pz) -0.0014 0.0029 0.0003 -0.0014 0.0014 0.0001 -0.0005 -0.0002 100. H10 (S) 0.0281 -0.0560 0.0129 0.0029 -0.0424 0.0062 -0.0009 -0.0000 101. H10 (S) 0.0170 -0.0538 0.0133 -0.0209 -0.0396 0.0093 -0.0174 -0.0004 102. H10 (px) 0.0013 0.0008 -0.0018 0.0011 0.0007 -0.0015 0.0010 -0.0000 103. H10 (py) -0.0010 -0.0006 0.0008 -0.0002 -0.0008 0.0006 -0.0002 -0.0000 104. H10 (pz) -0.0008 0.0014 -0.0012 0.0013 0.0011 -0.0010 0.0011 -0.0000 105. H11 (S) -0.0080 -0.0064 -0.0034 -0.0260 0.0007 -0.0020 -0.0214 -0.0002 106. H11 (S) 0.0033 0.0070 -0.0060 0.0052 0.0093 -0.0028 0.0035 0.0004 107. H11 (px) -0.0010 -0.0006 0.0006 0.0017 -0.0005 0.0002 0.0012 -0.0000 108. H11 (py) 0.0031 0.0009 0.0032 -0.0008 0.0004 0.0026 -0.0004 -0.0001 109. H11 (pz) 0.0020 -0.0004 0.0023 -0.0011 -0.0005 0.0019 -0.0005 -0.0000 110. H12 (S) -0.0500 0.0137 0.0580 -0.0095 -0.0133 0.0433 0.0005 -0.0029 111. H12 (S) -0.0178 0.0077 0.0407 -0.0081 -0.0050 0.0278 -0.0029 -0.0014 112. H12 (px) 0.0007 -0.0062 0.0021 0.0018 -0.0039 0.0018 0.0008 -0.0000 113. H12 (py) -0.0004 -0.0005 -0.0015 0.0006 -0.0008 -0.0006 0.0007 -0.0001 114. H12 (pz) -0.0000 0.0026 -0.0007 -0.0028 0.0011 -0.0006 -0.0022 0.0002 115. H13 (S) -0.0097 -0.0041 -0.0028 -0.0132 -0.0078 -0.0032 -0.0110 -0.0002 116. H13 (S) -0.0112 0.0001 -0.0104 -0.0057 -0.0012 -0.0088 -0.0048 0.0001 117. H13 (px) 0.0003 0.0003 0.0005 0.0001 0.0003 0.0004 0.0001 -0.0000 118. H13 (py) -0.0002 0.0004 -0.0002 0.0005 0.0005 -0.0002 0.0004 0.0000 119. H13 (pz) 0.0002 0.0003 0.0002 0.0004 -0.0000 0.0001 0.0004 -0.0000 120. H14 (S) -0.0046 0.0080 0.0020 0.0024 0.0136 0.0080 -0.0009 0.0014 121. H14 (S) 0.0103 0.0037 -0.0113 -0.0253 0.0041 -0.0054 -0.0198 0.0010 122. H14 (px) -0.0018 0.0022 -0.0010 0.0005 0.0020 -0.0006 0.0006 -0.0000 123. H14 (py) -0.0001 -0.0003 -0.0005 0.0003 -0.0000 -0.0001 0.0001 0.0001 124. H14 (pz) -0.0001 0.0003 0.0002 -0.0007 0.0005 0.0002 -0.0003 -0.0000 125. H15 (S) 0.0127 -0.0024 0.0030 -0.0088 0.0029 0.0058 -0.0056 -0.0009 126. H15 (S) 0.0053 -0.0084 0.0106 -0.0167 -0.0028 0.0091 -0.0110 -0.0010 127. H15 (px) 0.0009 0.0004 -0.0007 0.0005 0.0003 -0.0004 0.0004 0.0000 128. H15 (py) -0.0002 -0.0004 0.0008 0.0003 -0.0001 0.0005 0.0002 -0.0000 129. H15 (pz) 0.0006 0.0007 -0.0003 -0.0007 0.0007 0.0001 -0.0006 -0.0000 130. H16 (S) -0.0057 0.0014 -0.0112 0.0208 -0.0070 -0.0148 0.0170 0.0009 131. H16 (S) 0.0058 -0.0056 -0.0104 -0.0014 -0.0077 -0.0107 0.0005 0.0004 132. H16 (px) 0.0001 -0.0012 0.0008 -0.0017 -0.0007 0.0006 -0.0013 -0.0000 133. H16 (py) 0.0002 0.0011 -0.0007 0.0034 0.0010 -0.0005 0.0024 0.0001 134. H16 (pz) -0.0001 0.0009 -0.0006 0.0003 0.0002 -0.0007 0.0003 0.0001 135. O17 (S) -0.2683 -0.0144 0.0302 0.0181 -0.0064 0.0207 0.0113 0.0016 136. O17 (S) 0.5001 0.0334 -0.0717 -0.0367 0.0213 -0.0658 -0.0302 -0.0027 137. O17 (S) 0.5940 0.0524 -0.1086 -0.0889 0.0359 -0.0847 -0.0667 -0.0020 138. O17 (px) 0.0524 0.5866 -0.0790 0.0643 0.3292 -0.1033 0.0723 0.0057 139. O17 (py) -0.1086 -0.0790 0.6581 0.0095 -0.0867 0.4264 0.0098 -0.0125 140. O17 (pz) -0.0889 0.0643 0.0095 0.7336 0.0904 0.0209 0.4950 0.0096 141. O17 (px) 0.0359 0.3292 -0.0867 0.0904 0.1967 -0.0815 0.0767 0.0047 142. O17 (py) -0.0847 -0.1033 0.4264 0.0209 -0.0815 0.2866 0.0132 -0.0078 143. O17 (pz) -0.0667 0.0723 0.0098 0.4950 0.0767 0.0132 0.3376 0.0064 144. O17 (d5) -0.0020 0.0057 -0.0125 0.0096 0.0047 -0.0078 0.0064 0.0006 145. O17 (d2) -0.0010 0.0115 -0.0020 -0.0067 0.0060 -0.0024 -0.0040 -0.0000 146. O17 (d3) -0.0042 0.0016 0.0067 0.0191 0.0019 0.0045 0.0127 0.0001 147. O17 (d4) 0.0042 -0.0072 -0.0167 0.0025 -0.0024 -0.0095 0.0011 0.0002 148. O17 (d1) 0.0058 0.0162 -0.0033 0.0032 0.0087 -0.0037 0.0029 0.0001 149. O18 (S) 0.0015 0.0105 0.0000 -0.0065 0.0043 -0.0039 -0.0042 0.0003 150. O18 (S) 0.0029 -0.0208 -0.0040 0.0107 -0.0107 0.0084 0.0094 -0.0004 151. O18 (S) -0.0041 -0.0257 0.0298 0.0325 -0.0151 0.0312 0.0246 -0.0004 152. O18 (px) 0.0723 0.0112 0.0503 -0.0818 -0.0137 0.0370 -0.0627 -0.0008 153. O18 (py) 0.1825 0.0816 0.0560 0.0280 0.0855 0.0585 0.0197 0.0024 154. O18 (pz) 0.0395 -0.0653 0.0500 -0.1012 -0.0431 0.0546 -0.0943 -0.0030 155. O18 (px) 0.0458 0.0051 0.0296 -0.0727 -0.0110 0.0222 -0.0538 -0.0009 156. O18 (py) 0.1314 0.0762 0.0352 0.0149 0.0690 0.0368 0.0117 0.0017 157. O18 (pz) 0.0314 -0.0507 0.0460 -0.0894 -0.0355 0.0442 -0.0772 -0.0023 158. O18 (d5) 0.0012 -0.0003 -0.0004 -0.0007 -0.0005 0.0003 -0.0014 0.0000 159. O18 (d2) 0.0004 0.0009 0.0017 0.0000 0.0001 0.0005 0.0008 0.0000 160. O18 (d3) 0.0022 -0.0001 -0.0029 -0.0016 0.0007 -0.0015 -0.0012 0.0001 161. O18 (d4) -0.0020 -0.0011 0.0009 0.0009 -0.0001 0.0004 0.0010 -0.0001 162. O18 (d1) -0.0032 0.0000 0.0041 0.0010 -0.0014 0.0019 0.0008 -0.0001 AO 145 146 147 148 149 150 151 152 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0003 -0.0010 0.0037 -0.0041 0.0137 -0.0227 -0.0152 0.0874 2. C 1 (S) 0.0012 0.0016 -0.0067 0.0060 -0.0160 0.0268 -0.0226 -0.2021 3. C 1 (S) 0.0025 0.0009 -0.0059 0.0045 0.0122 -0.0089 -0.0311 -0.0803 4. C 1 (px) -0.0011 -0.0014 0.0119 0.0014 -0.0436 0.0872 0.0171 -0.2128 5. C 1 (py) -0.0011 -0.0034 0.0046 -0.0066 0.0021 -0.0071 -0.0191 -0.0272 6. C 1 (pz) 0.0041 0.0082 -0.0001 0.0011 0.0264 -0.0538 -0.0168 0.3115 7. C 1 (px) 0.0004 0.0011 0.0032 -0.0005 -0.0135 0.0579 0.0683 0.1098 8. C 1 (py) -0.0007 0.0004 -0.0018 -0.0018 0.0049 -0.0090 -0.0134 -0.0393 9. C 1 (pz) 0.0016 0.0042 0.0003 0.0017 0.0085 -0.0348 -0.0407 0.0320 10. C 1 (d5) -0.0004 -0.0002 0.0004 -0.0002 0.0002 -0.0007 -0.0009 -0.0232 11. C 1 (d2) 0.0006 -0.0005 -0.0002 -0.0002 0.0116 -0.0216 -0.0203 0.0263 12. C 1 (d3) 0.0002 -0.0010 0.0001 -0.0002 0.0021 -0.0035 -0.0048 0.0039 13. C 1 (d4) -0.0007 0.0001 0.0004 -0.0011 -0.0130 0.0235 0.0224 -0.0009 14. C 1 (d1) 0.0001 0.0002 -0.0013 0.0002 0.0006 -0.0009 0.0014 0.0076 15. C 2 (S) -0.0004 -0.0002 0.0003 0.0002 -0.0023 0.0053 0.0018 -0.0074 16. C 2 (S) 0.0008 0.0001 -0.0004 0.0001 0.0056 -0.0136 -0.0112 0.0146 17. C 2 (S) 0.0000 -0.0013 0.0024 -0.0013 -0.0039 0.0174 0.0308 0.0769 18. C 2 (px) 0.0004 0.0006 -0.0001 -0.0011 0.0088 -0.0202 -0.0315 0.0116 19. C 2 (py) -0.0020 -0.0006 0.0018 -0.0007 -0.0038 0.0117 0.0051 -0.0275 20. C 2 (pz) -0.0002 -0.0005 0.0013 0.0008 -0.0072 0.0172 0.0234 -0.0419 21. C 2 (px) 0.0002 -0.0011 0.0013 -0.0001 0.0050 -0.0207 -0.0318 -0.0194 22. C 2 (py) -0.0008 0.0002 0.0003 0.0004 0.0079 -0.0213 -0.0345 -0.0733 23. C 2 (pz) -0.0002 -0.0000 -0.0006 0.0003 0.0015 0.0001 -0.0002 -0.0289 24. C 2 (d5) -0.0001 -0.0003 0.0000 -0.0001 -0.0009 0.0009 0.0009 -0.0089 25. C 2 (d2) 0.0000 0.0000 -0.0001 0.0001 0.0010 -0.0008 0.0010 0.0056 26. C 2 (d3) 0.0000 0.0000 -0.0003 -0.0000 -0.0004 0.0004 -0.0002 -0.0006 27. C 2 (d4) -0.0001 -0.0002 0.0004 -0.0001 -0.0010 0.0010 -0.0006 -0.0060 28. C 2 (d1) -0.0001 -0.0001 -0.0001 -0.0002 0.0019 -0.0019 -0.0006 0.0014 29. C 3 (S) 0.0044 -0.0007 -0.0033 0.0007 0.0009 -0.0030 0.0019 0.0062 30. C 3 (S) -0.0069 0.0015 0.0053 -0.0020 -0.0029 0.0037 -0.0021 -0.0274 31. C 3 (S) -0.0038 0.0017 0.0031 -0.0031 -0.0020 0.0080 0.0106 -0.0028 32. C 3 (px) -0.0097 0.0033 0.0030 -0.0059 -0.0064 0.0112 0.0166 -0.0406 33. C 3 (py) -0.0001 0.0047 0.0016 -0.0095 -0.0015 0.0020 0.0043 -0.0097 34. C 3 (pz) -0.0013 -0.0016 -0.0052 0.0024 0.0032 -0.0065 -0.0074 0.0239 35. C 3 (px) -0.0030 0.0017 0.0017 -0.0015 -0.0019 0.0077 0.0111 -0.0179 36. C 3 (py) -0.0006 0.0024 0.0009 -0.0048 -0.0011 0.0063 0.0144 0.0183 37. C 3 (pz) -0.0011 -0.0001 -0.0022 0.0014 0.0008 -0.0025 -0.0018 0.0014 38. C 3 (d5) 0.0002 -0.0007 -0.0000 -0.0004 0.0003 -0.0006 -0.0020 0.0021 39. C 3 (d2) 0.0007 0.0004 -0.0005 0.0007 0.0003 -0.0008 -0.0006 -0.0012 40. C 3 (d3) -0.0000 -0.0002 0.0002 0.0001 0.0001 -0.0001 -0.0011 -0.0016 41. C 3 (d4) -0.0007 0.0007 0.0008 -0.0005 -0.0003 0.0006 0.0008 -0.0054 42. C 3 (d1) -0.0003 0.0004 -0.0008 -0.0003 -0.0001 0.0006 0.0032 0.0069 43. C 4 (S) 0.0000 0.0001 -0.0000 -0.0000 0.0006 -0.0007 -0.0024 -0.0020 44. C 4 (S) -0.0000 -0.0001 0.0001 0.0003 -0.0013 0.0039 0.0051 0.0057 45. C 4 (S) 0.0003 -0.0004 0.0009 0.0014 0.0019 -0.0101 -0.0177 -0.0177 46. C 4 (px) -0.0001 -0.0002 0.0006 0.0004 -0.0030 0.0065 0.0158 0.0079 47. C 4 (py) 0.0002 0.0004 -0.0002 -0.0003 0.0016 -0.0044 -0.0050 -0.0043 48. C 4 (pz) 0.0001 0.0001 -0.0001 0.0003 0.0002 0.0012 -0.0120 0.0042 49. C 4 (px) -0.0001 -0.0001 0.0003 0.0004 -0.0021 0.0034 0.0073 0.0092 50. C 4 (py) 0.0001 0.0003 -0.0006 -0.0006 -0.0017 0.0075 0.0132 0.0265 51. C 4 (pz) 0.0002 -0.0003 0.0003 -0.0000 -0.0012 0.0003 -0.0059 0.0003 52. C 4 (d5) 0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 -0.0005 -0.0018 53. C 4 (d2) -0.0000 -0.0000 0.0000 0.0000 -0.0003 0.0007 0.0015 -0.0016 54. C 4 (d3) -0.0000 0.0000 -0.0000 -0.0000 0.0004 -0.0004 -0.0009 0.0010 55. C 4 (d4) -0.0000 -0.0000 0.0000 -0.0001 0.0003 -0.0004 -0.0008 0.0009 56. C 4 (d1) -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0004 0.0003 -0.0016 57. C 5 (S) -0.0005 -0.0006 -0.0007 -0.0001 -0.0001 0.0001 0.0017 0.0031 58. C 5 (S) 0.0015 0.0011 0.0011 -0.0002 0.0002 -0.0002 -0.0003 -0.0065 59. C 5 (S) 0.0017 0.0014 0.0022 0.0023 0.0011 -0.0069 -0.0151 -0.0511 60. C 5 (px) 0.0023 0.0014 0.0035 -0.0005 0.0009 -0.0019 -0.0051 -0.0099 61. C 5 (py) -0.0014 -0.0015 -0.0015 0.0004 -0.0002 -0.0003 0.0030 0.0030 62. C 5 (pz) 0.0016 0.0011 0.0016 -0.0008 0.0001 -0.0002 -0.0003 -0.0038 63. C 5 (px) 0.0015 -0.0001 0.0018 0.0007 0.0020 -0.0045 -0.0110 -0.0093 64. C 5 (py) -0.0004 -0.0014 -0.0004 -0.0004 0.0008 -0.0044 -0.0078 -0.0072 65. C 5 (pz) 0.0010 0.0012 0.0010 0.0005 0.0006 0.0008 -0.0006 -0.0078 66. C 5 (d5) 0.0001 -0.0000 -0.0002 -0.0000 0.0001 -0.0002 -0.0004 0.0018 67. C 5 (d2) -0.0001 0.0002 0.0002 -0.0001 -0.0000 0.0001 0.0001 -0.0001 68. C 5 (d3) -0.0001 0.0001 -0.0001 -0.0002 -0.0002 0.0001 0.0004 -0.0017 69. C 5 (d4) -0.0002 0.0002 0.0002 -0.0004 -0.0003 0.0004 0.0003 -0.0013 70. C 5 (d1) 0.0000 -0.0000 -0.0002 -0.0000 0.0001 -0.0003 -0.0004 -0.0008 71. C 6 (S) -0.0001 0.0001 0.0001 -0.0002 0.0000 -0.0006 0.0008 -0.0023 72. C 6 (S) 0.0001 -0.0003 0.0002 0.0008 0.0003 -0.0016 -0.0033 -0.0070 73. C 6 (S) -0.0002 0.0005 -0.0009 0.0004 -0.0021 0.0135 0.0256 0.0499 74. C 6 (px) 0.0004 0.0000 0.0004 -0.0004 0.0003 -0.0003 -0.0004 0.0021 75. C 6 (py) -0.0002 0.0008 0.0005 -0.0010 -0.0008 0.0018 0.0036 -0.0055 76. C 6 (pz) -0.0003 -0.0007 -0.0004 0.0007 -0.0004 0.0002 0.0060 -0.0078 77. C 6 (px) 0.0002 -0.0003 -0.0000 -0.0010 -0.0020 0.0047 0.0076 0.0217 78. C 6 (py) -0.0001 0.0003 0.0008 -0.0004 -0.0003 -0.0026 -0.0050 -0.0231 79. C 6 (pz) -0.0004 -0.0006 -0.0009 -0.0000 -0.0035 0.0073 0.0147 0.0144 80. C 6 (d5) 0.0001 0.0000 0.0000 0.0000 0.0001 -0.0001 -0.0007 0.0004 81. C 6 (d2) -0.0000 0.0000 0.0000 -0.0000 -0.0002 0.0005 0.0010 0.0000 82. C 6 (d3) -0.0001 -0.0001 -0.0000 0.0000 -0.0000 -0.0001 -0.0005 0.0003 83. C 6 (d4) -0.0001 -0.0001 -0.0001 -0.0000 0.0002 0.0001 0.0002 0.0013 84. C 6 (d1) -0.0001 -0.0000 -0.0000 0.0001 -0.0003 0.0002 0.0007 -0.0007 85. H 7 (S) -0.0008 0.0005 0.0002 -0.0013 0.0038 -0.0074 -0.0138 0.0114 86. H 7 (S) -0.0002 0.0007 -0.0011 -0.0008 -0.0067 0.0175 0.0240 0.0502 87. H 7 (px) 0.0001 -0.0000 -0.0000 0.0000 0.0005 -0.0007 -0.0005 0.0010 88. H 7 (py) -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0007 0.0011 -0.0017 89. H 7 (pz) -0.0000 0.0000 0.0001 -0.0000 -0.0003 0.0007 0.0009 -0.0019 90. H 8 (S) 0.0002 0.0002 -0.0004 -0.0001 0.0021 -0.0030 -0.0172 0.0052 91. H 8 (S) 0.0001 0.0002 -0.0002 -0.0002 0.0017 -0.0033 -0.0104 0.0058 92. H 8 (px) 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0003 -0.0001 -0.0002 93. H 8 (py) 0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0004 -0.0004 -0.0013 94. H 8 (pz) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0001 0.0004 0.0002 95. H 9 (S) -0.0045 -0.0008 -0.0002 -0.0033 0.0008 -0.0025 -0.0083 0.0070 96. H 9 (S) -0.0005 -0.0023 0.0001 -0.0014 0.0014 -0.0029 -0.0094 0.0102 97. H 9 (px) -0.0002 0.0000 0.0001 -0.0001 -0.0002 0.0004 0.0004 -0.0024 98. H 9 (py) 0.0002 0.0001 0.0001 -0.0002 -0.0002 0.0000 -0.0002 -0.0025 99. H 9 (pz) 0.0004 -0.0001 -0.0002 0.0003 0.0001 -0.0002 0.0001 0.0011 100. H10 (S) -0.0005 -0.0002 -0.0010 -0.0007 -0.0007 0.0014 0.0036 0.0028 101. H10 (S) -0.0006 -0.0007 -0.0004 -0.0008 -0.0001 0.0005 0.0005 0.0080 102. H10 (px) 0.0001 0.0000 0.0001 -0.0000 0.0000 0.0001 0.0002 0.0003 103. H10 (py) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0002 0.0003 104. H10 (pz) 0.0000 0.0000 0.0001 -0.0000 -0.0001 -0.0000 -0.0001 -0.0006 105. H11 (S) 0.0005 -0.0010 0.0006 0.0008 -0.0033 0.0069 0.0149 -0.0417 106. H11 (S) -0.0001 -0.0005 0.0004 0.0005 -0.0024 0.0031 0.0056 -0.0419 107. H11 (px) 0.0000 0.0001 -0.0000 -0.0000 0.0004 -0.0001 0.0001 0.0016 108. H11 (py) 0.0000 -0.0000 0.0000 0.0000 -0.0001 0.0003 0.0002 0.0004 109. H11 (pz) -0.0001 -0.0001 0.0000 -0.0001 -0.0002 0.0001 -0.0005 0.0001 110. H12 (S) -0.0017 -0.0033 -0.0012 0.0078 0.0013 -0.0020 -0.0029 0.0149 111. H12 (S) 0.0000 -0.0011 -0.0014 0.0027 -0.0001 0.0021 0.0073 0.0238 112. H12 (px) -0.0003 0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0008 113. H12 (py) -0.0003 -0.0002 0.0002 0.0003 0.0001 -0.0002 -0.0008 -0.0007 114. H12 (pz) -0.0001 -0.0000 -0.0001 -0.0001 0.0001 -0.0001 -0.0000 0.0012 115. H13 (S) 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0011 0.0065 -0.0018 116. H13 (S) 0.0001 -0.0002 0.0001 0.0002 0.0011 -0.0040 -0.0020 -0.0158 117. H13 (px) -0.0000 -0.0000 0.0000 0.0000 -0.0001 0.0003 0.0005 0.0006 118. H13 (py) 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0006 -0.0006 119. H13 (pz) 0.0000 0.0000 -0.0000 0.0000 0.0002 -0.0003 -0.0006 -0.0000 120. H14 (S) -0.0003 0.0003 -0.0005 -0.0000 0.0000 0.0006 -0.0007 -0.0003 121. H14 (S) -0.0003 -0.0004 -0.0002 -0.0005 0.0007 -0.0007 -0.0033 0.0022 122. H14 (px) 0.0001 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0002 123. H14 (py) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 0.0002 0.0004 124. H14 (pz) 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0002 0.0003 125. H15 (S) -0.0000 0.0005 0.0003 -0.0002 -0.0009 0.0013 0.0001 -0.0019 126. H15 (S) 0.0002 0.0002 0.0001 -0.0006 -0.0017 0.0038 0.0054 0.0125 127. H15 (px) 0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0001 -0.0001 -0.0000 128. H15 (py) 0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0001 0.0000 129. H15 (pz) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0002 -0.0001 -0.0008 130. H16 (S) 0.0004 0.0001 0.0003 -0.0003 0.0012 -0.0019 -0.0081 0.0030 131. H16 (S) 0.0001 -0.0005 -0.0000 -0.0002 -0.0021 0.0013 -0.0021 -0.0042 132. H16 (px) -0.0000 -0.0000 -0.0000 -0.0000 0.0002 -0.0004 -0.0003 -0.0006 133. H16 (py) 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0002 0.0003 -0.0002 134. H16 (pz) 0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0001 -0.0004 -0.0008 135. O17 (S) 0.0013 0.0009 -0.0014 -0.0027 -0.0026 0.0034 0.0074 -0.0154 136. O17 (S) -0.0019 -0.0023 0.0032 0.0057 0.0057 -0.0098 -0.0158 0.0320 137. O17 (S) -0.0010 -0.0042 0.0042 0.0058 0.0015 0.0029 -0.0041 0.0723 138. O17 (px) 0.0115 0.0016 -0.0072 0.0162 0.0105 -0.0208 -0.0257 0.0112 139. O17 (py) -0.0020 0.0067 -0.0167 -0.0033 0.0000 -0.0040 0.0298 0.0503 140. O17 (pz) -0.0067 0.0191 0.0025 0.0032 -0.0065 0.0107 0.0325 -0.0818 141. O17 (px) 0.0060 0.0019 -0.0024 0.0087 0.0043 -0.0107 -0.0151 -0.0137 142. O17 (py) -0.0024 0.0045 -0.0095 -0.0037 -0.0039 0.0084 0.0312 0.0370 143. O17 (pz) -0.0040 0.0127 0.0011 0.0029 -0.0042 0.0094 0.0246 -0.0627 144. O17 (d5) -0.0000 0.0001 0.0002 0.0001 0.0003 -0.0004 -0.0004 -0.0008 145. O17 (d2) 0.0005 -0.0001 -0.0002 0.0002 0.0006 -0.0011 -0.0010 0.0046 146. O17 (d3) -0.0001 0.0007 -0.0001 -0.0000 0.0004 -0.0004 0.0011 0.0036 147. O17 (d4) -0.0002 -0.0001 0.0008 -0.0001 -0.0008 0.0012 -0.0002 -0.0029 148. O17 (d1) 0.0002 -0.0000 -0.0001 0.0008 -0.0006 0.0007 -0.0005 -0.0031 149. O18 (S) 0.0006 0.0004 -0.0008 -0.0006 2.0880 -0.1680 -0.2495 -0.0350 150. O18 (S) -0.0011 -0.0004 0.0012 0.0007 -0.1680 0.4555 0.4648 0.0773 151. O18 (S) -0.0010 0.0011 -0.0002 -0.0005 -0.2495 0.4648 0.5029 0.1723 152. O18 (px) 0.0046 0.0036 -0.0029 -0.0031 -0.0350 0.0773 0.1723 0.5840 153. O18 (py) 0.0023 -0.0011 -0.0036 -0.0010 -0.0016 0.0032 0.0092 0.0230 154. O18 (pz) 0.0024 0.0008 0.0048 0.0009 0.0201 -0.0440 -0.1010 -0.0018 155. O18 (px) 0.0029 0.0014 -0.0016 -0.0015 -0.0350 0.0929 0.1436 0.3392 156. O18 (py) 0.0019 -0.0009 -0.0024 -0.0001 -0.0030 0.0069 0.0120 0.0219 157. O18 (pz) 0.0016 0.0000 0.0025 -0.0001 0.0200 -0.0529 -0.0840 0.0228 158. O18 (d5) 0.0002 0.0002 0.0001 0.0000 -0.0004 0.0009 0.0016 0.0135 159. O18 (d2) -0.0000 0.0000 -0.0003 -0.0002 0.0001 -0.0001 0.0046 0.0134 160. O18 (d3) 0.0000 -0.0001 0.0000 -0.0001 0.0006 -0.0012 -0.0013 0.0001 161. O18 (d4) -0.0002 -0.0002 0.0000 0.0001 -0.0009 0.0018 -0.0019 -0.0228 162. O18 (d1) -0.0001 0.0001 0.0000 0.0001 0.0002 -0.0003 -0.0004 -0.0003 AO 153 154 155 156 157 158 159 160 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0080 -0.0477 0.0459 0.0128 -0.0236 0.0009 0.0057 0.0003 2. C 1 (S) -0.0288 0.1117 -0.1000 -0.0304 0.0516 -0.0015 -0.0107 -0.0008 3. C 1 (S) -0.0170 0.0235 -0.0389 -0.0205 0.0055 -0.0008 -0.0039 0.0000 4. C 1 (px) -0.0235 0.3138 -0.1013 -0.0105 0.1761 0.0047 -0.0188 -0.0009 5. C 1 (py) 0.1483 -0.0537 -0.0149 0.0789 -0.0374 -0.0015 0.0008 0.0068 6. C 1 (pz) -0.0570 0.1328 0.1729 -0.0419 0.0873 0.0132 0.0005 -0.0007 7. C 1 (px) 0.0102 0.0562 0.0683 0.0115 0.0353 0.0044 -0.0002 -0.0002 8. C 1 (py) 0.1700 0.0159 -0.0228 0.1079 0.0100 -0.0011 -0.0011 0.0032 9. C 1 (pz) -0.0080 0.1522 0.0182 -0.0063 0.0922 0.0058 -0.0058 -0.0007 10. C 1 (d5) -0.0079 -0.0347 -0.0152 -0.0059 -0.0232 -0.0013 0.0008 0.0001 11. C 1 (d2) 0.0059 0.0207 0.0143 0.0044 0.0166 0.0009 0.0001 0.0001 12. C 1 (d3) -0.0407 -0.0008 0.0031 -0.0278 0.0004 0.0000 0.0001 -0.0005 13. C 1 (d4) -0.0018 0.0312 0.0031 -0.0021 0.0190 0.0007 -0.0012 -0.0001 14. C 1 (d1) 0.0704 0.0071 0.0045 0.0480 0.0061 -0.0001 0.0002 0.0008 15. C 2 (S) 0.0235 0.0142 -0.0033 0.0169 0.0092 -0.0003 -0.0003 -0.0003 16. C 2 (S) -0.0447 -0.0263 0.0071 -0.0362 -0.0187 0.0002 0.0007 0.0004 17. C 2 (S) -0.2059 -0.1105 0.0424 -0.1427 -0.0702 -0.0002 0.0050 -0.0016 18. C 2 (px) -0.0498 -0.0429 0.0056 -0.0452 -0.0327 0.0000 0.0005 0.0004 19. C 2 (py) 0.0413 0.0442 -0.0158 0.0386 0.0348 -0.0014 -0.0011 -0.0012 20. C 2 (pz) 0.0653 0.0094 -0.0270 0.0557 0.0031 -0.0001 -0.0008 -0.0008 21. C 2 (px) -0.0626 -0.0125 -0.0115 -0.0464 -0.0107 -0.0002 -0.0006 -0.0003 22. C 2 (py) 0.0396 0.0494 -0.0438 0.0303 0.0319 -0.0012 -0.0029 -0.0004 23. C 2 (pz) 0.0521 0.0288 -0.0170 0.0391 0.0179 0.0000 -0.0013 -0.0002 24. C 2 (d5) 0.0042 -0.0080 -0.0052 0.0030 -0.0052 -0.0004 0.0002 0.0001 25. C 2 (d2) -0.0032 -0.0008 0.0029 -0.0015 0.0002 0.0001 0.0002 -0.0001 26. C 2 (d3) 0.0041 -0.0038 0.0000 0.0016 -0.0026 -0.0002 0.0001 0.0002 27. C 2 (d4) -0.0016 0.0040 -0.0032 -0.0008 0.0026 -0.0001 -0.0002 -0.0000 28. C 2 (d1) -0.0012 -0.0096 0.0001 -0.0005 -0.0052 -0.0003 0.0005 -0.0001 29. C 3 (S) 0.0093 -0.0015 0.0050 0.0076 -0.0008 0.0001 0.0004 0.0001 30. C 3 (S) -0.0271 0.0070 -0.0183 -0.0208 0.0035 -0.0003 -0.0010 -0.0005 31. C 3 (S) -0.0254 0.0083 -0.0041 -0.0187 0.0052 0.0002 -0.0003 -0.0005 32. C 3 (px) -0.0553 0.0125 -0.0278 -0.0481 0.0086 -0.0004 -0.0009 -0.0009 33. C 3 (py) -0.0049 0.0021 -0.0093 -0.0032 -0.0001 -0.0000 -0.0003 -0.0000 34. C 3 (pz) 0.0243 0.0040 0.0194 0.0221 0.0108 0.0001 0.0004 0.0006 35. C 3 (px) -0.0025 -0.0272 -0.0139 -0.0044 -0.0193 -0.0007 0.0005 0.0001 36. C 3 (py) -0.0102 -0.0086 0.0078 -0.0070 -0.0049 0.0003 0.0009 -0.0002 37. C 3 (pz) 0.0147 -0.0154 0.0018 0.0118 -0.0071 -0.0006 0.0006 0.0001 38. C 3 (d5) -0.0031 0.0060 0.0023 -0.0019 0.0048 0.0001 -0.0001 0.0001 39. C 3 (d2) 0.0026 -0.0059 -0.0011 0.0029 -0.0046 -0.0001 0.0001 -0.0000 40. C 3 (d3) -0.0025 -0.0007 -0.0007 -0.0016 -0.0006 0.0000 -0.0001 0.0001 41. C 3 (d4) 0.0007 -0.0029 -0.0043 -0.0003 -0.0028 -0.0001 -0.0000 -0.0000 42. C 3 (d1) 0.0032 0.0013 0.0039 0.0018 0.0018 0.0001 0.0002 -0.0001 43. C 4 (S) -0.0014 -0.0108 -0.0004 -0.0035 -0.0075 -0.0003 0.0003 0.0000 44. C 4 (S) 0.0050 0.0228 0.0025 0.0069 0.0153 0.0005 -0.0005 -0.0001 45. C 4 (S) 0.0159 0.0667 -0.0093 0.0150 0.0427 0.0012 -0.0028 -0.0000 46. C 4 (px) 0.0108 0.0480 0.0063 0.0137 0.0355 0.0006 -0.0009 -0.0003 47. C 4 (py) -0.0022 -0.0290 -0.0041 -0.0024 -0.0224 -0.0002 0.0005 0.0002 48. C 4 (pz) 0.0034 0.0098 0.0053 0.0008 0.0063 0.0001 -0.0001 0.0002 49. C 4 (px) 0.0075 0.0300 0.0068 0.0083 0.0216 0.0006 -0.0006 -0.0002 50. C 4 (py) -0.0059 -0.0328 0.0146 -0.0053 -0.0217 0.0000 0.0016 0.0001 51. C 4 (pz) 0.0043 0.0147 0.0020 0.0025 0.0094 0.0003 -0.0005 0.0002 52. C 4 (d5) 0.0034 0.0005 -0.0009 0.0025 0.0002 -0.0000 -0.0000 0.0000 53. C 4 (d2) 0.0053 0.0021 -0.0011 0.0043 0.0015 -0.0000 -0.0000 0.0000 54. C 4 (d3) -0.0017 -0.0004 0.0007 -0.0014 -0.0001 -0.0000 0.0000 -0.0000 55. C 4 (d4) -0.0004 0.0003 0.0005 -0.0004 0.0004 -0.0000 0.0000 0.0000 56. C 4 (d1) 0.0033 0.0004 -0.0012 0.0026 0.0002 -0.0000 -0.0001 -0.0000 57. C 5 (S) -0.0031 0.0053 0.0029 -0.0024 0.0051 0.0001 0.0000 -0.0000 58. C 5 (S) 0.0044 -0.0146 -0.0067 0.0039 -0.0133 -0.0002 0.0001 0.0000 59. C 5 (S) 0.0296 -0.0343 -0.0338 0.0229 -0.0303 -0.0012 -0.0007 0.0005 60. C 5 (px) 0.0124 -0.0216 -0.0103 0.0123 -0.0200 -0.0002 -0.0001 0.0001 61. C 5 (py) -0.0052 0.0080 0.0033 -0.0037 0.0078 0.0001 -0.0001 0.0000 62. C 5 (pz) 0.0030 -0.0074 -0.0021 0.0031 -0.0073 0.0000 0.0001 -0.0000 63. C 5 (px) 0.0122 -0.0066 -0.0062 0.0106 -0.0074 -0.0001 -0.0004 0.0003 64. C 5 (py) -0.0157 0.0251 -0.0019 -0.0108 0.0175 0.0003 -0.0010 -0.0000 65. C 5 (pz) 0.0122 -0.0222 -0.0058 0.0090 -0.0173 -0.0004 0.0004 0.0002 66. C 5 (d5) 0.0012 -0.0002 0.0013 0.0010 0.0002 0.0000 0.0001 0.0000 67. C 5 (d2) 0.0013 -0.0011 -0.0005 0.0011 -0.0009 -0.0000 0.0000 0.0000 68. C 5 (d3) -0.0015 0.0002 -0.0012 -0.0012 0.0001 -0.0000 -0.0000 -0.0000 69. C 5 (d4) -0.0024 0.0011 -0.0007 -0.0019 0.0007 0.0000 -0.0001 -0.0000 70. C 5 (d1) 0.0008 0.0010 -0.0003 0.0007 0.0008 0.0000 -0.0001 0.0000 71. C 6 (S) -0.0025 -0.0030 -0.0004 -0.0025 -0.0014 -0.0001 0.0001 0.0000 72. C 6 (S) 0.0073 0.0054 -0.0040 0.0063 0.0026 0.0000 -0.0005 -0.0000 73. C 6 (S) 0.0123 -0.0038 0.0282 0.0092 -0.0005 0.0010 0.0014 -0.0003 74. C 6 (px) -0.0012 0.0102 0.0049 -0.0001 0.0082 0.0005 -0.0002 -0.0002 75. C 6 (py) -0.0005 0.0015 -0.0054 -0.0009 0.0003 -0.0002 -0.0001 -0.0001 76. C 6 (pz) 0.0092 -0.0049 -0.0089 0.0075 -0.0032 -0.0005 -0.0001 0.0000 77. C 6 (px) -0.0025 0.0196 0.0153 -0.0014 0.0150 0.0009 -0.0001 -0.0002 78. C 6 (py) -0.0035 0.0003 -0.0147 -0.0024 -0.0016 -0.0004 -0.0006 -0.0001 79. C 6 (pz) 0.0003 -0.0160 0.0067 0.0000 -0.0086 -0.0004 0.0011 -0.0001 80. C 6 (d5) -0.0001 0.0002 0.0004 -0.0001 0.0000 0.0000 -0.0000 0.0000 81. C 6 (d2) 0.0002 0.0006 -0.0003 0.0004 0.0004 -0.0000 -0.0000 -0.0000 82. C 6 (d3) -0.0011 -0.0001 0.0003 -0.0009 0.0000 0.0000 -0.0000 0.0000 83. C 6 (d4) -0.0005 0.0027 0.0011 -0.0003 0.0022 0.0000 -0.0000 -0.0000 84. C 6 (d1) 0.0002 0.0003 -0.0005 0.0003 0.0002 0.0000 -0.0000 0.0000 85. H 7 (S) -0.0340 -0.0209 0.0052 -0.0265 -0.0124 -0.0008 0.0007 -0.0005 86. H 7 (S) 0.0508 -0.0034 0.0301 0.0347 0.0010 0.0005 0.0014 0.0004 87. H 7 (px) 0.0039 0.0013 0.0006 0.0027 0.0009 0.0001 -0.0000 0.0001 88. H 7 (py) -0.0028 -0.0000 -0.0011 -0.0014 0.0002 -0.0001 0.0000 -0.0001 89. H 7 (pz) -0.0026 -0.0011 -0.0012 -0.0015 -0.0009 -0.0000 0.0000 -0.0001 90. H 8 (S) -0.0126 -0.0181 0.0041 -0.0126 -0.0141 -0.0001 0.0005 0.0003 91. H 8 (S) -0.0212 -0.0179 0.0044 -0.0177 -0.0125 -0.0002 0.0006 0.0000 92. H 8 (px) 0.0012 0.0013 -0.0001 0.0010 0.0008 0.0000 -0.0000 0.0000 93. H 8 (py) -0.0000 -0.0004 -0.0008 0.0000 -0.0004 -0.0000 -0.0000 -0.0000 94. H 8 (pz) -0.0000 0.0011 0.0002 0.0000 0.0008 0.0000 -0.0000 -0.0000 95. H 9 (S) -0.0071 0.0215 0.0081 -0.0020 0.0211 0.0002 -0.0005 0.0004 96. H 9 (S) -0.0007 0.0268 0.0101 0.0011 0.0214 0.0005 -0.0007 0.0005 97. H 9 (px) -0.0024 0.0007 -0.0014 -0.0019 0.0004 -0.0000 -0.0001 -0.0000 98. H 9 (py) 0.0000 -0.0001 -0.0016 0.0000 -0.0004 -0.0000 -0.0001 0.0000 99. H 9 (pz) 0.0002 -0.0005 0.0006 0.0001 -0.0005 0.0000 0.0000 -0.0000 100. H10 (S) -0.0136 0.0106 0.0044 -0.0119 0.0087 0.0002 0.0001 -0.0002 101. H10 (S) -0.0127 0.0190 0.0077 -0.0106 0.0146 0.0005 -0.0002 -0.0001 102. H10 (px) 0.0007 -0.0005 0.0001 0.0005 -0.0005 0.0000 0.0000 0.0000 103. H10 (py) -0.0001 -0.0003 0.0002 -0.0001 -0.0001 -0.0000 0.0000 -0.0000 104. H10 (pz) 0.0001 -0.0007 -0.0005 0.0002 -0.0006 -0.0000 -0.0000 0.0000 105. H11 (S) 0.0448 -0.0255 -0.0272 0.0358 -0.0206 -0.0006 0.0001 0.0002 106. H11 (S) 0.0504 -0.0248 -0.0266 0.0374 -0.0180 -0.0013 0.0002 0.0005 107. H11 (px) -0.0025 -0.0037 0.0007 -0.0020 -0.0025 -0.0000 0.0001 -0.0000 108. H11 (py) 0.0036 0.0026 0.0003 0.0028 0.0018 0.0000 -0.0001 0.0000 109. H11 (pz) 0.0005 0.0031 0.0003 0.0004 0.0023 -0.0000 -0.0001 -0.0000 110. H12 (S) 0.0105 0.0030 0.0117 0.0082 0.0048 0.0001 0.0003 -0.0002 111. H12 (S) 0.0139 -0.0032 0.0148 0.0101 0.0001 0.0003 0.0008 -0.0000 112. H12 (px) -0.0030 0.0006 -0.0005 -0.0023 0.0005 -0.0000 -0.0000 -0.0001 113. H12 (py) -0.0000 0.0001 -0.0003 0.0001 0.0001 -0.0000 -0.0000 0.0000 114. H12 (pz) 0.0008 0.0010 0.0009 0.0007 0.0009 0.0000 -0.0000 0.0000 115. H13 (S) 0.0037 -0.0085 -0.0036 0.0053 -0.0076 0.0002 0.0001 0.0001 116. H13 (S) -0.0008 -0.0088 -0.0105 0.0004 -0.0074 -0.0003 -0.0002 0.0000 117. H13 (px) 0.0002 0.0019 0.0004 0.0003 0.0014 0.0000 -0.0000 -0.0000 118. H13 (py) -0.0000 -0.0004 -0.0002 -0.0002 -0.0003 -0.0000 -0.0000 0.0000 119. H13 (pz) -0.0002 0.0001 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 120. H14 (S) 0.0012 -0.0009 -0.0015 0.0000 -0.0004 -0.0001 0.0000 0.0000 121. H14 (S) -0.0050 0.0066 0.0018 -0.0037 0.0054 0.0001 -0.0002 0.0001 122. H14 (px) -0.0001 -0.0013 -0.0003 -0.0000 -0.0010 -0.0000 0.0000 -0.0000 123. H14 (py) -0.0001 -0.0003 0.0002 -0.0001 -0.0002 0.0000 0.0000 0.0000 124. H14 (pz) -0.0003 0.0003 0.0002 -0.0003 0.0001 0.0000 -0.0000 -0.0000 125. H15 (S) 0.0015 -0.0002 -0.0033 0.0009 -0.0017 -0.0002 -0.0000 0.0001 126. H15 (S) -0.0000 0.0060 0.0068 0.0001 0.0043 0.0002 0.0002 0.0000 127. H15 (px) 0.0002 -0.0001 -0.0000 0.0001 -0.0001 0.0000 -0.0000 0.0000 128. H15 (py) -0.0001 0.0000 -0.0000 -0.0001 0.0001 -0.0000 0.0000 -0.0000 129. H15 (pz) 0.0007 0.0002 -0.0006 0.0005 0.0000 -0.0000 -0.0000 0.0000 130. H16 (S) -0.0076 0.0055 0.0074 -0.0058 0.0043 0.0004 -0.0001 -0.0002 131. H16 (S) -0.0031 -0.0167 0.0001 -0.0032 -0.0104 -0.0005 0.0006 0.0001 132. H16 (px) -0.0001 -0.0004 -0.0004 -0.0002 -0.0002 -0.0000 0.0000 0.0000 133. H16 (py) 0.0003 -0.0008 -0.0002 0.0002 -0.0007 -0.0000 0.0000 -0.0000 134. H16 (pz) 0.0004 0.0001 -0.0003 0.0004 0.0001 -0.0000 -0.0000 -0.0000 135. O17 (S) -0.0310 -0.0022 -0.0081 -0.0216 -0.0024 0.0001 -0.0002 0.0001 136. O17 (S) 0.0620 0.0001 0.0187 0.0476 0.0030 -0.0001 0.0007 0.0001 137. O17 (S) 0.1825 0.0395 0.0458 0.1314 0.0314 0.0012 0.0004 0.0022 138. O17 (px) 0.0816 -0.0653 0.0051 0.0762 -0.0507 -0.0003 0.0009 -0.0001 139. O17 (py) 0.0560 0.0500 0.0296 0.0352 0.0460 -0.0004 0.0017 -0.0029 140. O17 (pz) 0.0280 -0.1012 -0.0727 0.0149 -0.0894 -0.0007 0.0000 -0.0016 141. O17 (px) 0.0855 -0.0431 -0.0110 0.0690 -0.0355 -0.0005 0.0001 0.0007 142. O17 (py) 0.0585 0.0546 0.0222 0.0368 0.0442 0.0003 0.0005 -0.0015 143. O17 (pz) 0.0197 -0.0943 -0.0538 0.0117 -0.0772 -0.0014 0.0008 -0.0012 144. O17 (d5) 0.0024 -0.0030 -0.0009 0.0017 -0.0023 0.0000 0.0000 0.0001 145. O17 (d2) 0.0023 0.0024 0.0029 0.0019 0.0016 0.0002 -0.0000 0.0000 146. O17 (d3) -0.0011 0.0008 0.0014 -0.0009 0.0000 0.0002 0.0000 -0.0001 147. O17 (d4) -0.0036 0.0048 -0.0016 -0.0024 0.0025 0.0001 -0.0003 0.0000 148. O17 (d1) -0.0010 0.0009 -0.0015 -0.0001 -0.0001 0.0000 -0.0002 -0.0001 149. O18 (S) -0.0016 0.0201 -0.0350 -0.0030 0.0200 -0.0004 0.0001 0.0006 150. O18 (S) 0.0032 -0.0440 0.0929 0.0069 -0.0529 0.0009 -0.0001 -0.0012 151. O18 (S) 0.0092 -0.1010 0.1436 0.0120 -0.0840 0.0016 0.0046 -0.0013 152. O18 (px) 0.0230 -0.0018 0.3392 0.0219 0.0228 0.0135 0.0134 0.0001 153. O18 (py) 0.7666 0.0613 0.0147 0.5149 0.0458 -0.0003 -0.0003 0.0131 154. O18 (pz) 0.0613 0.5882 0.0209 0.0427 0.3702 0.0155 -0.0231 -0.0002 155. O18 (px) 0.0147 0.0209 0.2046 0.0140 0.0244 0.0083 0.0065 -0.0000 156. O18 (py) 0.5149 0.0427 0.0140 0.3482 0.0319 -0.0000 -0.0001 0.0086 157. O18 (pz) 0.0458 0.3702 0.0244 0.0319 0.2375 0.0100 -0.0135 0.0001 158. O18 (d5) -0.0003 0.0155 0.0083 -0.0000 0.0100 0.0008 -0.0003 -0.0000 159. O18 (d2) -0.0003 -0.0231 0.0065 -0.0001 -0.0135 -0.0003 0.0013 0.0000 160. O18 (d3) 0.0131 -0.0002 -0.0000 0.0086 0.0001 -0.0000 0.0000 0.0003 161. O18 (d4) 0.0005 -0.0000 -0.0126 0.0001 -0.0011 -0.0006 -0.0005 0.0000 162. O18 (d1) -0.0223 0.0005 -0.0003 -0.0146 0.0002 0.0001 -0.0001 -0.0005 AO 161 162 ---------- ------- ------- 1. C 1 (S) -0.0051 -0.0003 2. C 1 (S) 0.0098 0.0005 3. C 1 (S) 0.0040 -0.0004 4. C 1 (px) 0.0081 0.0014 5. C 1 (py) 0.0007 -0.0112 6. C 1 (pz) -0.0142 0.0010 7. C 1 (px) -0.0043 0.0002 8. C 1 (py) 0.0020 -0.0055 9. C 1 (pz) -0.0020 0.0010 10. C 1 (d5) 0.0008 -0.0001 11. C 1 (d2) -0.0012 -0.0000 12. C 1 (d3) -0.0002 0.0009 13. C 1 (d4) 0.0004 0.0001 14. C 1 (d1) -0.0000 -0.0014 15. C 2 (S) 0.0003 0.0007 16. C 2 (S) -0.0009 -0.0006 17. C 2 (S) -0.0036 0.0029 18. C 2 (px) -0.0010 0.0004 19. C 2 (py) 0.0015 0.0026 20. C 2 (pz) 0.0011 0.0012 21. C 2 (px) 0.0003 0.0011 22. C 2 (py) 0.0029 0.0009 23. C 2 (pz) 0.0011 0.0003 24. C 2 (d5) 0.0004 -0.0002 25. C 2 (d2) -0.0002 0.0002 26. C 2 (d3) 0.0001 -0.0003 27. C 2 (d4) 0.0002 0.0001 28. C 2 (d1) -0.0001 0.0002 29. C 3 (S) -0.0003 -0.0002 30. C 3 (S) 0.0011 0.0007 31. C 3 (S) 0.0001 0.0006 32. C 3 (px) 0.0015 0.0013 33. C 3 (py) 0.0000 0.0001 34. C 3 (pz) -0.0006 -0.0006 35. C 3 (px) 0.0003 -0.0003 36. C 3 (py) -0.0009 0.0003 37. C 3 (pz) 0.0001 -0.0001 38. C 3 (d5) -0.0000 -0.0000 39. C 3 (d2) -0.0000 0.0000 40. C 3 (d3) 0.0000 -0.0001 41. C 3 (d4) 0.0001 -0.0000 42. C 3 (d1) -0.0001 0.0001 43. C 4 (S) 0.0000 0.0000 44. C 4 (S) -0.0001 0.0000 45. C 4 (S) 0.0006 0.0001 46. C 4 (px) 0.0001 -0.0001 47. C 4 (py) -0.0000 -0.0003 48. C 4 (pz) -0.0001 -0.0003 49. C 4 (px) -0.0002 0.0001 50. C 4 (py) -0.0010 -0.0002 51. C 4 (pz) 0.0000 -0.0003 52. C 4 (d5) 0.0000 -0.0000 53. C 4 (d2) 0.0001 -0.0000 54. C 4 (d3) -0.0000 0.0001 55. C 4 (d4) -0.0000 0.0000 56. C 4 (d1) 0.0001 0.0001 57. C 5 (S) 0.0000 0.0000 58. C 5 (S) -0.0000 -0.0001 59. C 5 (S) 0.0013 -0.0009 60. C 5 (px) -0.0000 -0.0003 61. C 5 (py) 0.0001 0.0000 62. C 5 (pz) -0.0001 -0.0002 63. C 5 (px) 0.0001 -0.0004 64. C 5 (py) 0.0004 0.0002 65. C 5 (pz) 0.0000 -0.0005 66. C 5 (d5) -0.0001 -0.0001 67. C 5 (d2) -0.0000 -0.0000 68. C 5 (d3) 0.0001 0.0001 69. C 5 (d4) 0.0000 0.0001 70. C 5 (d1) 0.0000 -0.0000 71. C 6 (S) 0.0001 -0.0001 72. C 6 (S) 0.0002 0.0001 73. C 6 (S) -0.0018 0.0004 74. C 6 (px) -0.0001 0.0004 75. C 6 (py) 0.0002 0.0003 76. C 6 (pz) 0.0004 0.0002 77. C 6 (px) -0.0007 0.0003 78. C 6 (py) 0.0007 0.0001 79. C 6 (pz) -0.0003 0.0003 80. C 6 (d5) -0.0000 0.0000 81. C 6 (d2) 0.0000 0.0000 82. C 6 (d3) -0.0000 0.0000 83. C 6 (d4) -0.0000 0.0000 84. C 6 (d1) 0.0000 -0.0000 85. H 7 (S) -0.0005 0.0019 86. H 7 (S) -0.0016 -0.0005 87. H 7 (px) -0.0000 -0.0001 88. H 7 (py) 0.0001 0.0002 89. H 7 (pz) 0.0000 0.0002 90. H 8 (S) -0.0003 -0.0001 91. H 8 (S) -0.0003 0.0001 92. H 8 (px) 0.0000 -0.0000 93. H 8 (py) 0.0000 -0.0000 94. H 8 (pz) -0.0000 0.0000 95. H 9 (S) -0.0000 -0.0002 96. H 9 (S) -0.0003 -0.0005 97. H 9 (px) 0.0001 0.0001 98. H 9 (py) 0.0001 -0.0000 99. H 9 (pz) -0.0000 -0.0000 100. H10 (S) -0.0000 0.0003 101. H10 (S) -0.0002 0.0003 102. H10 (px) -0.0000 -0.0000 103. H10 (py) -0.0000 0.0000 104. H10 (pz) 0.0000 -0.0000 105. H11 (S) 0.0010 -0.0006 106. H11 (S) 0.0014 -0.0010 107. H11 (px) -0.0001 0.0000 108. H11 (py) -0.0000 0.0000 109. H11 (pz) 0.0001 0.0000 110. H12 (S) -0.0000 0.0002 111. H12 (S) -0.0006 -0.0000 112. H12 (px) 0.0000 0.0001 113. H12 (py) 0.0000 -0.0000 114. H12 (pz) -0.0000 -0.0000 115. H13 (S) 0.0000 -0.0003 116. H13 (S) 0.0005 -0.0002 117. H13 (px) -0.0000 0.0000 118. H13 (py) 0.0000 -0.0000 119. H13 (pz) -0.0000 -0.0000 120. H14 (S) 0.0000 0.0001 121. H14 (S) -0.0000 0.0000 122. H14 (px) -0.0000 -0.0000 123. H14 (py) -0.0000 -0.0000 124. H14 (pz) -0.0000 0.0000 125. H15 (S) 0.0001 -0.0002 126. H15 (S) -0.0004 -0.0001 127. H15 (px) -0.0000 -0.0000 128. H15 (py) -0.0000 0.0000 129. H15 (pz) 0.0000 -0.0000 130. H16 (S) -0.0002 0.0001 131. H16 (S) 0.0002 -0.0001 132. H16 (px) 0.0000 -0.0000 133. H16 (py) -0.0000 0.0000 134. H16 (pz) 0.0000 0.0000 135. O17 (S) 0.0001 -0.0003 136. O17 (S) -0.0008 0.0001 137. O17 (S) -0.0020 -0.0032 138. O17 (px) -0.0011 0.0000 139. O17 (py) 0.0009 0.0041 140. O17 (pz) 0.0009 0.0010 141. O17 (px) -0.0001 -0.0014 142. O17 (py) 0.0004 0.0019 143. O17 (pz) 0.0010 0.0008 144. O17 (d5) -0.0001 -0.0001 145. O17 (d2) -0.0002 -0.0001 146. O17 (d3) -0.0002 0.0001 147. O17 (d4) 0.0000 0.0000 148. O17 (d1) 0.0001 0.0001 149. O18 (S) -0.0009 0.0002 150. O18 (S) 0.0018 -0.0003 151. O18 (S) -0.0019 -0.0004 152. O18 (px) -0.0228 -0.0003 153. O18 (py) 0.0005 -0.0223 154. O18 (pz) -0.0000 0.0005 155. O18 (px) -0.0126 -0.0003 156. O18 (py) 0.0001 -0.0146 157. O18 (pz) -0.0011 0.0002 158. O18 (d5) -0.0006 0.0001 159. O18 (d2) -0.0005 -0.0001 160. O18 (d3) 0.0000 -0.0005 161. O18 (d4) 0.0010 -0.0000 162. O18 (d1) -0.0000 0.0008 GSVD: LWork= 15884 too small for GESVD, short by 4206 words or 4206 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99927 -10.30662 2 C 1 S Val( 2S) 0.77114 -0.11988 3 C 1 S Ryd( 3S) 0.00863 0.96499 4 C 1 px Val( 2p) 0.73086 0.02116 5 C 1 px Ryd( 3p) 0.01597 0.72701 6 C 1 py Val( 2p) 0.78460 0.00162 7 C 1 py Ryd( 3p) 0.00858 0.67461 8 C 1 pz Val( 2p) 0.78849 -0.05895 9 C 1 pz Ryd( 3p) 0.00824 0.64934 10 C 1 dxy Ryd( 3d) 0.00540 1.88912 11 C 1 dxz Ryd( 3d) 0.00276 1.88289 12 C 1 dyz Ryd( 3d) 0.00306 1.75594 13 C 1 dx2y2 Ryd( 3d) 0.00372 1.91393 14 C 1 dz2 Ryd( 3d) 0.00308 1.73313 15 C 2 S Cor( 1S) 1.99919 -10.18702 16 C 2 S Val( 2S) 1.06763 -0.26585 17 C 2 S Ryd( 3S) 0.00078 1.47766 18 C 2 px Val( 2p) 1.13884 -0.10243 19 C 2 px Ryd( 3p) 0.00269 0.74616 20 C 2 py Val( 2p) 1.15957 -0.11443 21 C 2 py Ryd( 3p) 0.00319 0.74253 22 C 2 pz Val( 2p) 1.19118 -0.11254 23 C 2 pz Ryd( 3p) 0.00252 0.72308 24 C 2 dxy Ryd( 3d) 0.00073 2.00780 25 C 2 dxz Ryd( 3d) 0.00048 1.79023 26 C 2 dyz Ryd( 3d) 0.00067 1.81854 27 C 2 dx2y2 Ryd( 3d) 0.00068 1.82075 28 C 2 dz2 Ryd( 3d) 0.00043 2.01291 29 C 3 S Cor( 1S) 1.99917 -10.24619 30 C 3 S Val( 2S) 1.02193 -0.25412 31 C 3 S Ryd( 3S) 0.00191 1.33825 32 C 3 px Val( 2p) 0.76502 -0.04926 33 C 3 px Ryd( 3p) 0.00482 0.61807 34 C 3 py Val( 2p) 1.20423 -0.11302 35 C 3 py Ryd( 3p) 0.00599 0.89718 36 C 3 pz Val( 2p) 1.06440 -0.08885 37 C 3 pz Ryd( 3p) 0.00168 0.64911 38 C 3 dxy Ryd( 3d) 0.00131 1.77716 39 C 3 dxz Ryd( 3d) 0.00182 1.82382 40 C 3 dyz Ryd( 3d) 0.00071 1.82342 41 C 3 dx2y2 Ryd( 3d) 0.00186 1.95645 42 C 3 dz2 Ryd( 3d) 0.00124 1.93337 43 C 4 S Cor( 1S) 1.99928 -10.18608 44 C 4 S Val( 2S) 1.03448 -0.24838 45 C 4 S Ryd( 3S) 0.00075 1.43035 46 C 4 px Val( 2p) 1.07531 -0.08757 47 C 4 px Ryd( 3p) 0.00225 0.67907 48 C 4 py Val( 2p) 1.16643 -0.09847 49 C 4 py Ryd( 3p) 0.00404 0.71636 50 C 4 pz Val( 2p) 1.15821 -0.09568 51 C 4 pz Ryd( 3p) 0.00373 0.76575 52 C 4 dxy Ryd( 3d) 0.00059 1.82454 53 C 4 dxz Ryd( 3d) 0.00087 1.97984 54 C 4 dyz Ryd( 3d) 0.00063 1.92051 55 C 4 dx2y2 Ryd( 3d) 0.00067 1.91530 56 C 4 dz2 Ryd( 3d) 0.00056 1.81367 57 C 5 S Cor( 1S) 1.99925 -10.18007 58 C 5 S Val( 2S) 1.04242 -0.25178 59 C 5 S Ryd( 3S) 0.00097 1.42420 60 C 5 px Val( 2p) 1.14116 -0.09817 61 C 5 px Ryd( 3p) 0.00242 0.64879 62 C 5 py Val( 2p) 1.09586 -0.09083 63 C 5 py Ryd( 3p) 0.00262 0.67459 64 C 5 pz Val( 2p) 1.17948 -0.09880 65 C 5 pz Ryd( 3p) 0.00388 0.77913 66 C 5 dxy Ryd( 3d) 0.00061 1.84872 67 C 5 dxz Ryd( 3d) 0.00084 2.01191 68 C 5 dyz Ryd( 3d) 0.00075 1.95541 69 C 5 dx2y2 Ryd( 3d) 0.00059 1.90976 70 C 5 dz2 Ryd( 3d) 0.00045 1.76815 71 C 6 S Cor( 1S) 1.99926 -10.17752 72 C 6 S Val( 2S) 1.03178 -0.24245 73 C 6 S Ryd( 3S) 0.00080 1.44734 74 C 6 px Val( 2p) 1.19576 -0.09985 75 C 6 px Ryd( 3p) 0.00477 0.83258 76 C 6 py Val( 2p) 1.06888 -0.08358 77 C 6 py Ryd( 3p) 0.00266 0.69322 78 C 6 pz Val( 2p) 1.14635 -0.09200 79 C 6 pz Ryd( 3p) 0.00197 0.66060 80 C 6 dxy Ryd( 3d) 0.00070 1.94177 81 C 6 dxz Ryd( 3d) 0.00077 2.02991 82 C 6 dyz Ryd( 3d) 0.00074 1.87449 83 C 6 dx2y2 Ryd( 3d) 0.00064 1.83906 84 C 6 dz2 Ryd( 3d) 0.00051 1.83361 85 H 7 S Val( 1S) 0.73384 0.11704 86 H 7 S Ryd( 2S) 0.00241 0.45716 87 H 7 px Ryd( 2p) 0.00052 2.03625 88 H 7 py Ryd( 2p) 0.00044 2.03465 89 H 7 pz Ryd( 2p) 0.00015 1.82108 90 H 8 S Val( 1S) 0.77122 0.08942 91 H 8 S Ryd( 2S) 0.00228 0.46374 92 H 8 px Ryd( 2p) 0.00038 1.95593 93 H 8 py Ryd( 2p) 0.00019 1.86422 94 H 8 pz Ryd( 2p) 0.00056 2.07807 95 H 9 S Val( 1S) 0.80337 0.06088 96 H 9 S Ryd( 2S) 0.00274 0.50146 97 H 9 px Ryd( 2p) 0.00013 1.74941 98 H 9 py Ryd( 2p) 0.00033 1.89692 99 H 9 pz Ryd( 2p) 0.00076 2.20239 100 H 10 S Val( 1S) 0.76746 0.08494 101 H 10 S Ryd( 2S) 0.00220 0.46272 102 H 10 px Ryd( 2p) 0.00059 2.11792 103 H 10 py Ryd( 2p) 0.00017 1.81443 104 H 10 pz Ryd( 2p) 0.00038 1.96979 105 H 11 S Val( 1S) 0.75310 0.08197 106 H 11 S Ryd( 2S) 0.00157 0.49122 107 H 11 px Ryd( 2p) 0.00020 1.84339 108 H 11 py Ryd( 2p) 0.00023 1.83538 109 H 11 pz Ryd( 2p) 0.00079 2.23328 110 H 12 S Val( 1S) 0.76952 0.09656 111 H 12 S Ryd( 2S) 0.00146 0.42128 112 H 12 px Ryd( 2p) 0.00011 1.75703 113 H 12 py Ryd( 2p) 0.00085 2.24346 114 H 12 pz Ryd( 2p) 0.00019 1.82247 115 H 13 S Val( 1S) 0.75642 0.10441 116 H 13 S Ryd( 2S) 0.00187 0.45997 117 H 13 px Ryd( 2p) 0.00017 1.82138 118 H 13 py Ryd( 2p) 0.00067 2.17958 119 H 13 pz Ryd( 2p) 0.00029 1.89778 120 H 14 S Val( 1S) 0.76198 0.09995 121 H 14 S Ryd( 2S) 0.00243 0.46057 122 H 14 px Ryd( 2p) 0.00022 1.87886 123 H 14 py Ryd( 2p) 0.00037 1.95223 124 H 14 pz Ryd( 2p) 0.00052 2.06900 125 H 15 S Val( 1S) 0.75596 0.10503 126 H 15 S Ryd( 2S) 0.00182 0.45714 127 H 15 px Ryd( 2p) 0.00057 2.11685 128 H 15 py Ryd( 2p) 0.00030 1.91182 129 H 15 pz Ryd( 2p) 0.00026 1.87460 130 H 16 S Val( 1S) 0.76424 0.10034 131 H 16 S Ryd( 2S) 0.00230 0.50928 132 H 16 px Ryd( 2p) 0.00039 1.99161 133 H 16 py Ryd( 2p) 0.00016 1.79778 134 H 16 pz Ryd( 2p) 0.00058 2.10934 135 O 17 S Cor( 1S) 1.99971 -19.09328 136 O 17 S Val( 2S) 1.61069 -0.94261 137 O 17 S Ryd( 3S) 0.00141 2.13205 138 O 17 px Val( 2p) 1.51417 -0.36020 139 O 17 px Ryd( 3p) 0.00140 1.49900 140 O 17 py Val( 2p) 1.68577 -0.39752 141 O 17 py Ryd( 3p) 0.00177 1.29560 142 O 17 pz Val( 2p) 1.76500 -0.38302 143 O 17 pz Ryd( 3p) 0.00185 1.28427 144 O 17 dxy Ryd( 3d) 0.00107 3.07912 145 O 17 dxz Ryd( 3d) 0.00067 2.96271 146 O 17 dyz Ryd( 3d) 0.00101 2.84839 147 O 17 dx2y2 Ryd( 3d) 0.00114 3.07346 148 O 17 dz2 Ryd( 3d) 0.00079 2.89247 149 O 18 S Cor( 1S) 1.99977 -18.97346 150 O 18 S Val( 2S) 1.69332 -0.94641 151 O 18 S Ryd( 3S) 0.00095 2.11301 152 O 18 px Val( 2p) 1.57794 -0.34251 153 O 18 px Ryd( 3p) 0.00067 1.13816 154 O 18 py Val( 2p) 1.80743 -0.31056 155 O 18 py Ryd( 3p) 0.00225 1.26275 156 O 18 pz Val( 2p) 1.50204 -0.29457 157 O 18 pz Ryd( 3p) 0.00070 1.17810 158 O 18 dxy Ryd( 3d) 0.00138 3.00901 159 O 18 dxz Ryd( 3d) 0.00138 3.21755 160 O 18 dyz Ryd( 3d) 0.00049 2.83151 161 O 18 dx2y2 Ryd( 3d) 0.00112 3.10619 162 O 18 dz2 Ryd( 3d) 0.00125 2.91016 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.86619 1.99927 3.07509 0.05945 5.13381 C 2 -0.56858 1.99919 4.55722 0.01217 6.56858 C 3 -0.07607 1.99917 4.05558 0.02132 6.07607 C 4 -0.44782 1.99928 4.43444 0.01410 6.44782 C 5 -0.47130 1.99925 4.45892 0.01312 6.47130 C 6 -0.45558 1.99926 4.44277 0.01355 6.45558 H 7 0.26263 0.00000 0.73384 0.00353 0.73737 H 8 0.22537 0.00000 0.77122 0.00340 0.77463 H 9 0.19266 0.00000 0.80337 0.00397 0.80734 H 10 0.22920 0.00000 0.76746 0.00334 0.77080 H 11 0.24410 0.00000 0.75310 0.00280 0.75590 H 12 0.22787 0.00000 0.76952 0.00261 0.77213 H 13 0.24058 0.00000 0.75642 0.00301 0.75942 H 14 0.23447 0.00000 0.76198 0.00355 0.76553 H 15 0.24110 0.00000 0.75596 0.00294 0.75890 H 16 0.23233 0.00000 0.76424 0.00343 0.76767 O 17 -0.58646 1.99971 6.57562 0.01112 8.58646 O 18 -0.59069 1.99977 6.58073 0.01019 8.59069 ======================================================================= * Total * -0.00000 15.99491 45.81748 0.18761 62.00000 Natural Population -------------------------------------------------------- Core 15.99491 ( 99.9682% of 16) Valence 45.81748 ( 99.6032% of 46) Natural Minimal Basis 61.81239 ( 99.6974% of 62) Natural Rydberg Basis 0.18761 ( 0.3026% of 62) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.77)2p( 2.30)3S( 0.01)3p( 0.03)3d( 0.02) C 2 [core]2S( 1.07)2p( 3.49)3p( 0.01) C 3 [core]2S( 1.02)2p( 3.03)3p( 0.01)3d( 0.01) C 4 [core]2S( 1.03)2p( 3.40)3p( 0.01) C 5 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 6 [core]2S( 1.03)2p( 3.41)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.77) H 9 1S( 0.80) H 10 1S( 0.77) H 11 1S( 0.75) H 12 1S( 0.77) H 13 1S( 0.76) H 14 1S( 0.76) H 15 1S( 0.76) H 16 1S( 0.76) O 17 [core]2S( 1.61)2p( 4.96)3p( 0.01) O 18 [core]2S( 1.69)2p( 4.89)3d( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0000 0.9906 0.0103 0.0104 0.0042 0.0043 0.0049 0.0053 0.0020 2. C 0.9906 0.0000 0.0044 0.9996 0.0010 0.0068 0.9008 0.0023 0.0018 3. C 0.0103 0.0044 0.0000 0.0020 1.0164 0.0081 0.0012 0.0001 0.9238 4. C 0.0104 0.9996 0.0020 0.0000 0.0096 1.0191 0.0031 0.9174 0.0006 5. C 0.0042 0.0010 1.0164 0.0096 0.0000 1.0144 0.0001 0.0009 0.0031 6. C 0.0043 0.0068 0.0081 1.0191 1.0144 0.0000 0.0051 0.0037 0.0005 7. H 0.0049 0.9008 0.0012 0.0031 0.0001 0.0051 0.0000 0.0009 0.0002 8. H 0.0053 0.0023 0.0001 0.9174 0.0009 0.0037 0.0009 0.0000 0.0001 9. H 0.0020 0.0018 0.9238 0.0006 0.0031 0.0005 0.0002 0.0001 0.0000 10. H 0.0008 0.0000 0.0051 0.0003 0.9108 0.0043 0.0000 0.0004 0.0012 11. H 0.0052 0.9006 0.0004 0.0033 0.0002 0.0021 0.0009 0.0037 0.0012 12. H 0.0068 0.0004 0.9179 0.0001 0.0021 0.0099 0.0000 0.0001 0.0010 13. H 0.0022 0.0028 0.0002 0.9125 0.0109 0.0025 0.0044 0.0008 0.0002 14. H 0.0001 0.0002 0.0035 0.0108 0.9123 0.0022 0.0002 0.0001 0.0126 15. H 0.0002 0.0115 0.0105 0.0024 0.0022 0.9105 0.0002 0.0009 0.0000 16. H 0.0016 0.0013 0.0006 0.0029 0.0030 0.9078 0.0001 0.0153 0.0000 17. O 0.9900 0.0223 0.8728 0.0030 0.0193 0.0037 0.0085 0.0002 0.0181 18. O 1.7807 0.0468 0.0185 0.0142 0.0035 0.0020 0.0043 0.0010 0.0015 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0008 0.0052 0.0068 0.0022 0.0001 0.0002 0.0016 0.9900 1.7807 2. C 0.0000 0.9006 0.0004 0.0028 0.0002 0.0115 0.0013 0.0223 0.0468 3. C 0.0051 0.0004 0.9179 0.0002 0.0035 0.0105 0.0006 0.8728 0.0185 4. C 0.0003 0.0033 0.0001 0.9125 0.0108 0.0024 0.0029 0.0030 0.0142 5. C 0.9108 0.0002 0.0021 0.0109 0.9123 0.0022 0.0030 0.0193 0.0035 6. C 0.0043 0.0021 0.0099 0.0025 0.0022 0.9105 0.9078 0.0037 0.0020 7. H 0.0000 0.0009 0.0000 0.0044 0.0002 0.0002 0.0001 0.0085 0.0043 8. H 0.0004 0.0037 0.0001 0.0008 0.0001 0.0009 0.0153 0.0002 0.0010 9. H 0.0012 0.0012 0.0010 0.0002 0.0126 0.0000 0.0000 0.0181 0.0015 10. H 0.0000 0.0000 0.0001 0.0000 0.0008 0.0023 0.0128 0.0114 0.0012 11. H 0.0000 0.0000 0.0001 0.0048 0.0000 0.0002 0.0001 0.0035 0.0171 12. H 0.0001 0.0001 0.0000 0.0001 0.0030 0.0003 0.0000 0.0079 0.0012 13. H 0.0000 0.0048 0.0001 0.0000 0.0004 0.0019 0.0010 0.0004 0.0005 14. H 0.0008 0.0000 0.0030 0.0004 0.0000 0.0005 0.0020 0.0005 0.0000 15. H 0.0023 0.0002 0.0003 0.0019 0.0005 0.0000 0.0010 0.0004 0.0001 16. H 0.0128 0.0001 0.0000 0.0010 0.0020 0.0010 0.0000 0.0005 0.0003 17. O 0.0114 0.0035 0.0079 0.0004 0.0005 0.0004 0.0005 0.0000 0.1493 18. O 0.0012 0.0171 0.0012 0.0005 0.0000 0.0001 0.0003 0.1493 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. C 3.8198 2. C 3.8933 3. C 3.7958 4. C 3.9113 5. C 3.9139 6. C 3.9068 7. H 0.9351 8. H 0.9533 9. H 0.9680 10. H 0.9514 11. H 0.9435 12. H 0.9509 13. H 0.9455 14. H 0.9493 15. H 0.9452 16. H 0.9501 17. O 2.1118 18. O 2.0421 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0000 0.8972 0.0043 0.0074 -0.0075 -0.0092 0.0106 0.0045 -0.0085 2. C 0.8972 0.0000 -0.0054 0.8096 -0.0051 -0.0080 0.7491 -0.0058 0.0012 3. C 0.0043 -0.0054 0.0000 -0.0142 0.8553 -0.0064 0.0005 -0.0010 0.7626 4. C 0.0074 0.8096 -0.0142 0.0000 -0.0170 0.8506 0.0002 0.7547 -0.0025 5. C -0.0075 -0.0051 0.8553 -0.0170 0.0000 0.8373 -0.0003 -0.0064 -0.0077 6. C -0.0092 -0.0080 -0.0064 0.8506 0.8373 0.0000 0.0047 -0.0050 -0.0033 7. H 0.0106 0.7491 0.0005 0.0002 -0.0003 0.0047 0.0000 0.0021 0.0003 8. H 0.0045 -0.0058 -0.0010 0.7547 -0.0064 -0.0050 0.0021 0.0000 0.0004 9. H -0.0085 0.0012 0.7626 -0.0025 -0.0077 -0.0033 0.0003 0.0004 0.0000 10. H 0.0004 -0.0001 0.0056 -0.0033 0.7492 -0.0029 -0.0000 0.0021 -0.0063 11. H 0.0124 0.7475 -0.0017 -0.0001 -0.0001 0.0028 -0.0004 -0.0123 0.0033 12. H 0.0050 0.0001 0.7586 -0.0001 -0.0046 0.0068 0.0000 -0.0001 -0.0062 13. H 0.0012 -0.0061 -0.0000 0.7541 0.0072 0.0002 -0.0136 -0.0040 0.0002 14. H -0.0003 -0.0000 -0.0064 0.0072 0.7527 -0.0015 0.0000 0.0001 0.0073 15. H 0.0002 0.0070 0.0069 0.0004 -0.0000 0.7547 -0.0001 -0.0053 -0.0001 16. H 0.0068 -0.0070 -0.0051 -0.0049 -0.0050 0.7523 0.0002 0.0078 0.0001 17. O 0.8622 -0.0358 0.7098 0.0004 -0.0230 -0.0007 0.0035 -0.0001 -0.0183 18. O 1.3296 -0.0250 0.0051 0.0017 0.0001 -0.0004 -0.0012 -0.0001 0.0001 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0004 0.0124 0.0050 0.0012 -0.0003 0.0002 0.0068 0.8622 1.3296 2. C -0.0001 0.7475 0.0001 -0.0061 -0.0000 0.0070 -0.0070 -0.0358 -0.0250 3. C 0.0056 -0.0017 0.7586 -0.0000 -0.0064 0.0069 -0.0051 0.7098 0.0051 4. C -0.0033 -0.0001 -0.0001 0.7541 0.0072 0.0004 -0.0049 0.0004 0.0017 5. C 0.7492 -0.0001 -0.0046 0.0072 0.7527 -0.0000 -0.0050 -0.0230 0.0001 6. C -0.0029 0.0028 0.0068 0.0002 -0.0015 0.7547 0.7523 -0.0007 -0.0004 7. H -0.0000 -0.0004 0.0000 -0.0136 0.0000 -0.0001 0.0002 0.0035 -0.0012 8. H 0.0021 -0.0123 -0.0001 -0.0040 0.0001 -0.0053 0.0078 -0.0001 -0.0001 9. H -0.0063 0.0033 -0.0062 0.0002 0.0073 -0.0001 0.0001 -0.0183 0.0001 10. H 0.0000 0.0001 -0.0018 -0.0000 -0.0024 -0.0088 0.0072 0.0032 -0.0000 11. H 0.0001 0.0000 0.0002 0.0050 0.0000 -0.0002 0.0001 -0.0024 0.0008 12. H -0.0018 0.0002 0.0000 0.0000 -0.0104 -0.0001 -0.0001 -0.0110 -0.0002 13. H -0.0000 0.0050 0.0000 0.0000 -0.0002 -0.0082 -0.0054 -0.0001 0.0001 14. H -0.0024 0.0000 -0.0104 -0.0002 0.0000 -0.0040 -0.0084 0.0005 -0.0000 15. H -0.0088 -0.0002 -0.0001 -0.0082 -0.0040 0.0000 -0.0032 0.0001 -0.0000 16. H 0.0072 0.0001 -0.0001 -0.0054 -0.0084 -0.0032 0.0000 -0.0001 -0.0005 17. O 0.0032 -0.0024 -0.0110 -0.0001 0.0005 0.0001 -0.0001 0.0000 -0.0378 18. O -0.0000 0.0008 -0.0002 0.0001 -0.0000 -0.0000 -0.0005 -0.0378 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. C 3.1163 2. C 3.1133 3. C 3.0684 4. C 3.1442 5. C 3.1249 6. C 3.1719 7. H 0.7555 8. H 0.7316 9. H 0.7226 10. H 0.7420 11. H 0.7550 12. H 0.7361 13. H 0.7304 14. H 0.7343 15. H 0.7393 16. H 0.7350 17. O 1.4505 18. O 1.2723 MO bond order: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0000 0.0083 0.0459 -0.0018 0.0007 -0.0726 0.0425 0.1077 -0.0189 2. C 0.0083 0.0000 -0.1765 0.1992 -0.0056 -0.0106 1.5613 -0.0135 -0.0239 3. C 0.0459 -0.1765 0.0000 -0.0002 0.2752 -0.0430 0.0425 0.0079 1.6006 4. C -0.0018 0.1992 -0.0002 0.0000 -0.1377 -1.7889 0.0197 0.7840 -0.0317 5. C 0.0007 -0.0056 0.2752 -0.1377 0.0000 0.2298 -0.0055 -0.0433 -0.0205 6. C -0.0726 -0.0106 -0.0430 -1.7889 0.2298 0.0000 0.1480 -0.0065 -0.0236 7. H 0.0425 1.5613 0.0425 0.0197 -0.0055 0.1480 0.0000 0.0271 0.0140 8. H 0.1077 -0.0135 0.0079 0.7840 -0.0433 -0.0065 0.0271 0.0000 0.0038 9. H -0.0189 -0.0239 1.6006 -0.0317 -0.0205 -0.0236 0.0140 0.0038 0.0000 10. H 0.0188 0.0054 -0.0426 0.0185 0.3434 0.0074 -0.0090 0.0248 -0.0473 11. H 0.0442 0.9843 -0.0086 0.0214 -0.0163 0.0890 0.0152 -0.0791 0.0231 12. H -0.0699 0.0211 -0.3475 0.0038 0.0057 -0.0283 0.0004 -0.0118 -0.0207 13. H 0.0747 -0.0264 0.0164 0.9592 0.1088 -0.0149 -0.0841 -0.0050 0.0181 14. H -0.0127 -0.0097 0.1138 -0.1169 -0.9209 0.0158 0.0202 0.0104 0.1503 15. H 0.0042 -0.0486 -0.0259 -0.0176 0.0046 -0.0911 -0.0183 -0.0434 -0.0036 16. H -0.0189 0.0420 0.0061 0.0085 0.0108 0.1594 0.0100 0.1618 0.0072 17. O -0.6412 0.0393 0.5469 0.1023 0.0495 0.0892 0.1733 -0.0282 -0.1243 18. O 1.7011 -0.1189 -0.0827 0.1651 -0.0470 0.0175 0.0215 -0.0435 0.0418 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0188 0.0442 -0.0699 0.0747 -0.0127 0.0042 -0.0189 -0.6412 1.7011 2. C 0.0054 0.9843 0.0211 -0.0264 -0.0097 -0.0486 0.0420 0.0393 -0.1189 3. C -0.0426 -0.0086 -0.3475 0.0164 0.1138 -0.0259 0.0061 0.5469 -0.0827 4. C 0.0185 0.0214 0.0038 0.9592 -0.1169 -0.0176 0.0085 0.1023 0.1651 5. C 0.3434 -0.0163 0.0057 0.1088 -0.9209 0.0046 0.0108 0.0495 -0.0470 6. C 0.0074 0.0890 -0.0283 -0.0149 0.0158 -0.0911 0.1594 0.0892 0.0175 7. H -0.0090 0.0152 0.0004 -0.0841 0.0202 -0.0183 0.0100 0.1733 0.0215 8. H 0.0248 -0.0791 -0.0118 -0.0050 0.0104 -0.0434 0.1618 -0.0282 -0.0435 9. H -0.0473 0.0231 -0.0207 0.0181 0.1503 -0.0036 0.0072 -0.1243 0.0418 10. H 0.0000 0.0080 -0.0121 -0.0000 -0.0303 -0.0721 0.1529 -0.0569 0.0103 11. H 0.0080 0.0000 0.0118 0.0789 0.0034 -0.0244 0.0104 -0.0669 -0.0538 12. H -0.0121 0.0118 0.0000 0.0142 -0.0871 -0.0308 -0.0051 -0.0248 0.0776 13. H -0.0000 0.0789 0.0142 0.0000 -0.0315 -0.0639 -0.0442 -0.0239 -0.0148 14. H -0.0303 0.0034 -0.0871 -0.0315 0.0000 -0.0312 -0.0679 0.0035 0.0065 15. H -0.0721 -0.0244 -0.0308 -0.0639 -0.0312 0.0000 -0.0245 -0.0221 0.0110 16. H 0.1529 0.0104 -0.0051 -0.0442 -0.0679 -0.0245 0.0000 -0.0163 0.0078 17. O -0.0569 -0.0669 -0.0248 -0.0239 0.0035 -0.0221 -0.0163 0.0000 0.1516 18. O 0.0103 -0.0538 0.0776 -0.0148 0.0065 0.0110 0.0078 0.1516 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. C 1.2121 2. C 2.4273 3. C 1.9283 4. C 0.1869 5. C -0.1682 6. C -1.3234 7. H 1.9788 8. H 0.8531 9. H 1.5445 10. H 0.3192 11. H 1.0403 12. H -0.5034 13. H 0.9617 14. H -0.9844 15. H -0.4978 16. H 0.4000 17. O 0.1509 18. O 1.8510 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 60.98271 1.01729 8 20 0 3 3 2 0.15 2(2) 1.90 60.58266 1.41734 8 20 0 3 3 2 0.15 3(3) 1.90 60.58266 1.41734 8 20 0 3 3 2 0.15 4(4) 1.90 60.58266 1.41734 8 20 0 3 3 2 0.15 5(5) 1.90 60.58266 1.41734 8 20 0 3 3 2 0.15 6(6) 1.90 60.58266 1.41734 8 20 0 3 3 2 0.15 7(7) 1.90 60.58266 1.41734 8 20 0 3 3 2 0.15 8(8) 1.90 60.58266 1.41734 8 20 0 3 3 2 0.15 9(9) 1.90 60.58266 1.41734 8 20 0 3 3 2 0.15 10(1) 1.80 61.23925 0.76075 8 19 0 4 0 2 0.15 11(2) 1.80 61.23925 0.76075 8 19 0 4 0 2 0.15 12(1) 1.70 61.23925 0.76075 8 19 0 4 0 2 0.15 13(2) 1.70 61.23925 0.76075 8 19 0 4 0 2 0.15 14(1) 1.60 61.23925 0.76075 8 19 0 4 0 2 0.15 15(2) 1.60 61.23925 0.76075 8 19 0 4 0 2 0.15 16(1) 1.50 61.23925 0.76075 8 19 0 4 0 2 0.15 17(2) 1.50 61.23925 0.76075 8 19 0 4 0 2 0.15 18(1) 1.80 61.23925 0.76075 8 19 0 4 0 2 0.15 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99491 ( 99.968% of 16) Valence Lewis 45.24434 ( 98.357% of 46) ================== ============================ Total Lewis 61.23925 ( 98.773% of 62) ----------------------------------------------------- Valence non-Lewis 0.62743 ( 1.012% of 62) Rydberg non-Lewis 0.13332 ( 0.215% of 62) ================== ============================ Total non-Lewis 0.76075 ( 1.227% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98758) BD ( 1) C 1 - C 2 ( 47.67%) 0.6904* C 1 s( 40.21%)p 1.49( 59.73%)d 0.00( 0.06%) 0.0001 0.6329 -0.0385 -0.2787 0.0373 0.6037 0.0041 0.3922 -0.0037 -0.0157 -0.0077 0.0150 -0.0058 -0.0002 ( 52.33%) 0.7234* C 2 s( 25.80%)p 2.87( 74.15%)d 0.00( 0.06%) 0.0002 0.5079 0.0027 0.2748 0.0225 -0.6782 0.0008 -0.4533 0.0048 -0.0112 -0.0043 0.0165 -0.0117 -0.0018 2. (1.99252) BD ( 1) C 1 - O 17 ( 29.78%) 0.5457* C 1 s( 26.80%)p 2.72( 72.86%)d 0.01( 0.34%) -0.0001 0.5176 0.0104 -0.4364 0.0059 -0.7315 -0.0503 -0.0167 -0.0168 0.0480 0.0038 -0.0056 -0.0163 -0.0272 ( 70.22%) 0.8380* O 17 s( 33.51%)p 1.98( 66.42%)d 0.00( 0.07%) -0.0001 0.5789 0.0019 0.4217 0.0103 0.6973 0.0012 0.0018 -0.0046 0.0137 0.0020 0.0053 -0.0180 -0.0127 3. (1.99486) BD ( 1) C 1 - O 18 ( 32.97%) 0.5742* C 1 s( 32.84%)p 2.04( 66.97%)d 0.01( 0.19%) 0.0002 -0.5704 -0.0548 -0.6931 -0.0484 -0.0020 0.0133 0.4308 0.0358 0.0029 0.0321 0.0014 -0.0290 0.0009 ( 67.03%) 0.8187* O 18 s( 44.45%)p 1.25( 55.46%)d 0.00( 0.09%) -0.0000 -0.6665 -0.0177 0.6554 0.0163 0.0199 0.0018 -0.3525 -0.0091 -0.0009 0.0209 0.0020 -0.0207 0.0033 4. (1.99006) BD ( 2) C 1 - O 18 ( 31.69%) 0.5630* C 1 s( 0.02%)p99.99( 99.42%)d29.17( 0.57%) -0.0000 0.0103 0.0094 0.4946 -0.0214 -0.3063 0.0102 0.8089 -0.0289 -0.0190 0.0350 0.0134 0.0335 -0.0525 ( 68.31%) 0.8265* O 18 s( 0.02%)p99.99( 99.82%)d 8.08( 0.16%) -0.0000 0.0139 0.0002 0.4687 0.0040 -0.3049 -0.0025 0.8279 0.0067 0.0103 -0.0189 -0.0064 -0.0161 0.0283 5. (1.97603) BD ( 1) C 2 - C 4 ( 50.95%) 0.7138* C 2 s( 28.57%)p 2.50( 71.40%)d 0.00( 0.04%) 0.0001 0.5344 0.0085 -0.7404 0.0009 0.2901 0.0266 -0.2843 0.0099 -0.0072 0.0119 -0.0006 0.0127 -0.0041 ( 49.05%) 0.7004* C 4 s( 26.95%)p 2.71( 72.99%)d 0.00( 0.05%) 0.0003 0.5191 0.0091 0.7364 0.0122 -0.3284 0.0210 0.2810 0.0155 -0.0144 0.0112 -0.0039 0.0102 -0.0081 6. (1.97537) BD ( 1) C 2 - H 7 ( 63.11%) 0.7944* C 2 s( 23.30%)p 3.29( 76.67%)d 0.00( 0.02%) -0.0002 0.4827 -0.0007 0.6075 -0.0043 0.6295 -0.0092 -0.0331 0.0129 0.0136 -0.0013 -0.0008 0.0025 -0.0069 ( 36.89%) 0.6073* H 7 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0023 -0.0240 -0.0212 0.0019 7. (1.96651) BD ( 1) C 2 - H 11 ( 62.05%) 0.7877* C 2 s( 22.24%)p 3.49( 77.73%)d 0.00( 0.03%) -0.0002 0.4716 -0.0068 -0.0778 0.0176 -0.2419 0.0191 0.8438 0.0067 -0.0002 -0.0024 -0.0123 -0.0035 0.0115 ( 37.95%) 0.6160* H 11 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0019 0.0009 0.0058 -0.0313 8. (1.98718) BD ( 1) C 3 - C 5 ( 49.76%) 0.7054* C 3 s( 30.90%)p 2.23( 69.06%)d 0.00( 0.04%) 0.0002 0.5559 0.0025 -0.5693 -0.0233 0.3847 -0.0215 -0.4663 0.0040 -0.0117 0.0133 -0.0103 0.0032 0.0001 ( 50.24%) 0.7088* C 5 s( 26.97%)p 2.71( 72.98%)d 0.00( 0.05%) 0.0002 0.5192 0.0112 0.6132 -0.0044 -0.3873 -0.0227 0.4509 0.0048 -0.0112 0.0153 -0.0097 0.0067 -0.0021 9. (1.98547) BD ( 1) C 3 - H 9 ( 60.21%) 0.7760* C 3 s( 24.84%)p 3.02( 75.12%)d 0.00( 0.04%) -0.0000 0.4980 -0.0193 0.0863 -0.0069 0.3568 -0.0322 0.7844 0.0109 0.0022 0.0045 0.0124 -0.0046 0.0129 ( 39.79%) 0.6308* H 9 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0048 -0.0016 -0.0109 -0.0297 10. (1.98191) BD ( 1) C 3 - H 12 ( 61.55%) 0.7845* C 3 s( 24.46%)p 3.09( 75.51%)d 0.00( 0.04%) 0.0002 -0.4945 -0.0030 0.1659 -0.0235 0.8476 -0.0159 -0.0908 -0.0047 -0.0047 -0.0014 0.0028 0.0168 0.0070 ( 38.45%) 0.6201* H 12 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0026 -0.0060 -0.0311 0.0039 11. (1.98898) BD ( 1) C 3 - O 17 ( 30.82%) 0.5552* C 3 s( 19.77%)p 4.04( 79.92%)d 0.02( 0.31%) 0.0000 0.4437 0.0281 0.7974 0.0354 0.0600 -0.0349 -0.3963 -0.0162 0.0084 -0.0381 -0.0036 0.0380 -0.0127 ( 69.18%) 0.8317* O 17 s( 30.72%)p 2.25( 69.21%)d 0.00( 0.07%) -0.0002 0.5543 0.0020 -0.7366 -0.0012 -0.0152 -0.0161 0.3860 -0.0013 -0.0095 -0.0191 0.0068 0.0126 -0.0038 12. (1.98456) BD ( 1) C 4 - C 6 ( 50.27%) 0.7090* C 4 s( 28.29%)p 2.53( 71.67%)d 0.00( 0.04%) 0.0002 0.5318 0.0061 -0.3931 -0.0152 -0.5103 0.0214 -0.5486 -0.0128 0.0089 0.0104 0.0142 -0.0037 0.0015 ( 49.73%) 0.7052* C 6 s( 27.68%)p 2.61( 72.28%)d 0.00( 0.04%) 0.0002 0.5261 0.0075 0.3996 -0.0084 0.4873 0.0299 0.5697 -0.0098 0.0097 0.0128 0.0127 -0.0017 0.0049 13. (1.98099) BD ( 1) C 4 - H 8 ( 61.47%) 0.7841* C 4 s( 22.34%)p 3.48( 77.63%)d 0.00( 0.03%) -0.0001 0.4726 -0.0081 -0.5258 0.0028 0.1576 0.0193 0.6889 -0.0069 -0.0020 -0.0146 0.0045 0.0047 0.0073 ( 38.53%) 0.6207* H 8 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0034 0.0188 -0.0073 -0.0238 14. (1.97850) BD ( 1) C 4 - H 13 ( 62.08%) 0.7879* C 4 s( 22.34%)p 3.48( 77.63%)d 0.00( 0.03%) -0.0001 0.4726 -0.0044 0.1593 -0.0120 0.7784 -0.0025 -0.3804 0.0136 0.0050 -0.0031 -0.0120 -0.0110 -0.0027 ( 37.92%) 0.6158* H 13 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0024 -0.0049 -0.0281 0.0127 15. (1.98216) BD ( 1) C 5 - C 6 ( 50.25%) 0.7089* C 5 s( 28.27%)p 2.54( 71.69%)d 0.00( 0.04%) 0.0003 0.5316 0.0071 0.2484 -0.0197 0.7486 0.0018 -0.3068 -0.0181 0.0109 -0.0029 -0.0102 -0.0104 -0.0084 ( 49.75%) 0.7053* C 6 s( 27.64%)p 2.62( 72.32%)d 0.00( 0.05%) 0.0002 0.5256 0.0076 -0.2458 -0.0262 -0.7458 -0.0080 0.3248 -0.0184 0.0088 -0.0026 -0.0137 -0.0131 -0.0047 16. (1.97308) BD ( 1) C 5 - H 10 ( 61.49%) 0.7841* C 5 s( 22.10%)p 3.52( 77.87%)d 0.00( 0.03%) 0.0001 -0.4700 0.0091 0.7067 0.0079 -0.1119 0.0111 -0.5161 0.0160 0.0022 0.0154 -0.0017 -0.0085 -0.0031 ( 38.51%) 0.6206* H 10 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0029 -0.0260 0.0043 0.0170 17. (1.97865) BD ( 1) C 5 - H 14 ( 61.88%) 0.7866* C 5 s( 22.63%)p 3.42( 77.34%)d 0.00( 0.03%) 0.0001 -0.4757 0.0057 0.2490 0.0111 0.5253 -0.0066 0.6597 -0.0133 -0.0043 -0.0054 -0.0141 0.0040 -0.0059 ( 38.12%) 0.6174* H 14 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0034 -0.0094 -0.0185 -0.0234 18. (1.97674) BD ( 1) C 6 - H 15 ( 62.08%) 0.7879* C 6 s( 22.52%)p 3.44( 77.45%)d 0.00( 0.03%) 0.0001 -0.4746 0.0010 0.7015 -0.0171 -0.4291 0.0065 0.3126 0.0091 0.0118 -0.0082 0.0048 -0.0063 0.0052 ( 37.92%) 0.6158* H 15 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0024 -0.0243 0.0153 -0.0123 19. (1.97574) BD ( 1) C 6 - H 16 ( 61.79%) 0.7861* C 6 s( 22.06%)p 3.53( 77.90%)d 0.00( 0.03%) 0.0001 -0.4695 0.0116 -0.5351 0.0202 0.1439 -0.0119 0.6865 0.0143 0.0044 0.0151 -0.0041 -0.0069 -0.0061 ( 38.21%) 0.6181* H 16 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0038 0.0174 -0.0048 -0.0259 20. (1.99927) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0002 0.0000 -0.0001 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 21. (1.99919) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0001 -0.0000 0.0001 -0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 22. (1.99917) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 23. (1.99928) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0002 -0.0000 0.0003 -0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 24. (1.99925) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0003 0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 25. (1.99926) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 26. (1.99971) CR ( 1) O 17 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 27. (1.99977) CR ( 1) O 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 -0.0000 0.0003 -0.0000 0.0001 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 28. (1.95746) LP ( 1) O 17 s( 35.70%)p 1.80( 64.25%)d 0.00( 0.04%) -0.0002 0.5975 0.0014 0.2604 -0.0001 -0.6524 0.0027 -0.3861 0.0004 0.0109 0.0045 -0.0132 0.0108 0.0029 29. (1.80668) LP ( 2) O 17 s( 0.04%)p99.99( 99.90%)d 1.87( 0.07%) -0.0000 0.0187 0.0033 0.4590 -0.0033 -0.2952 0.0001 0.8374 -0.0007 0.0124 0.0004 0.0163 0.0046 0.0153 30. (1.97366) LP ( 1) O 18 s( 55.51%)p 0.80( 44.47%)d 0.00( 0.02%) -0.0005 0.7450 -0.0105 0.5753 -0.0037 0.0030 -0.0024 -0.3371 0.0011 -0.0008 0.0105 -0.0007 -0.0076 0.0025 31. (1.84962) LP ( 2) O 18 s( 0.03%)p99.99( 99.88%)d 3.73( 0.10%) -0.0001 0.0161 0.0012 0.1348 -0.0017 0.9516 -0.0101 0.2739 -0.0024 -0.0256 -0.0056 0.0149 -0.0031 0.0070 32. (0.02076) RY*( 1) C 1 s( 20.24%)p 3.93( 79.58%)d 0.01( 0.18%) 0.0000 -0.0651 0.4451 -0.0400 0.7130 0.0134 -0.1710 0.0294 -0.5055 0.0076 0.0246 -0.0031 -0.0321 0.0109 33. (0.01279) RY*( 2) C 1 s( 0.26%)p99.99( 54.57%)d99.99( 45.17%) -0.0000 -0.0175 0.0481 0.0183 -0.2790 0.0668 -0.6700 0.0124 -0.1183 0.5632 0.0500 -0.3114 0.1018 -0.1571 34. (0.00638) RY*( 3) C 1 s( 0.17%)p18.06( 3.08%)d99.99( 96.75%) -0.0000 0.0011 0.0413 -0.0368 -0.0742 0.0264 0.0799 -0.0583 -0.1158 -0.0111 0.5295 0.4257 0.5209 -0.4842 35. (0.00363) RY*( 4) C 1 s( 1.27%)p28.75( 36.64%)d48.71( 62.08%) 0.0000 -0.0047 0.1128 -0.0235 -0.2321 -0.0075 -0.5539 0.0052 -0.0718 -0.6024 -0.2411 0.2761 0.2565 0.2404 36. (0.00301) RY*( 5) C 1 s( 24.64%)p 2.15( 52.94%)d 0.91( 22.42%) -0.0000 0.0166 0.4961 -0.0490 -0.4713 0.0207 0.3990 -0.0008 -0.3812 -0.1243 -0.2047 -0.3660 0.1324 -0.1239 37. (0.00230) RY*( 6) C 1 s( 11.51%)p 2.88( 33.10%)d 4.81( 55.39%) 0.0000 -0.0025 0.3393 -0.0226 0.2100 -0.0089 0.1012 0.0363 0.5242 0.2474 -0.2207 -0.0642 0.6165 0.2446 38. (0.00102) RY*( 7) C 1 s( 37.27%)p 0.34( 12.50%)d 1.35( 50.22%) -0.0000 0.0141 0.6104 0.0082 -0.2334 0.0250 -0.0395 0.0158 0.2608 0.1844 0.1683 0.4558 -0.4735 0.0890 39. (0.00023) RY*( 8) C 1 s( 3.04%)p 8.31( 25.30%)d23.54( 71.66%) -0.0000 -0.0098 0.1742 -0.0057 0.1717 0.0110 -0.1719 -0.0077 0.4402 -0.3379 -0.1439 -0.2582 -0.1658 -0.6982 40. (0.00005) RY*( 9) C 1 s( 1.72%)p 1.92( 3.30%)d55.33( 94.98%) 41. (0.00335) RY*( 1) C 2 s( 1.02%)p91.49( 93.74%)d 5.11( 5.24%) 0.0000 -0.0054 0.1011 0.0089 0.6426 0.0212 0.2569 -0.0066 -0.6767 -0.0960 0.0771 -0.1107 -0.1051 0.1178 42. (0.00256) RY*( 2) C 2 s( 6.58%)p12.77( 84.10%)d 1.41( 9.31%) -0.0000 0.0245 0.2554 -0.0186 -0.1170 -0.0084 -0.8034 0.0095 -0.4259 0.2110 0.1037 0.0537 0.1815 0.0453 43. (0.00097) RY*( 3) C 2 s( 22.43%)p 1.70( 38.12%)d 1.76( 39.45%) 0.0000 -0.0125 0.4735 -0.0026 0.4675 0.0091 -0.1989 0.0097 0.3506 -0.3475 -0.3718 0.0695 0.2417 -0.2687 44. (0.00051) RY*( 4) C 2 s( 44.14%)p 0.70( 30.79%)d 0.57( 25.07%) -0.0000 0.0045 0.6643 0.0149 -0.4744 -0.0093 0.2451 0.0035 -0.1500 -0.2405 0.1315 -0.3599 -0.1613 -0.1416 45. (0.00030) RY*( 5) C 2 s( 2.43%)p 8.94( 21.75%)d31.17( 75.82%) -0.0000 0.0026 0.1560 0.0085 -0.2336 -0.0057 0.3396 -0.0026 -0.2179 0.1932 -0.5141 0.2267 0.5397 0.3375 46. (0.00011) RY*( 6) C 2 s( 1.51%)p 2.18( 3.30%)d63.00( 95.19%) -0.0000 0.0043 0.1228 -0.0173 0.0059 0.0124 -0.1690 -0.0067 0.0624 0.1320 -0.5503 -0.0545 -0.6919 0.3873 47. (0.00006) RY*( 7) C 2 s( 1.91%)p 2.40( 4.58%)d48.94( 93.51%) 48. (0.00004) RY*( 8) C 2 s( 0.92%)p 3.49( 3.21%)d99.99( 95.87%) 49. (0.00002) RY*( 9) C 2 s( 19.14%)p 1.07( 20.46%)d 3.16( 60.40%) 50. (0.00406) RY*( 1) C 3 s( 5.66%)p14.09( 79.75%)d 2.58( 14.59%) 0.0000 0.0182 0.2372 -0.0042 0.5396 0.0486 0.7015 0.0071 0.1091 0.2047 -0.0314 -0.2182 -0.2299 -0.0504 51. (0.00380) RY*( 2) C 3 s( 0.27%)p99.99( 86.92%)d47.57( 12.81%) -0.0000 -0.0265 0.0446 -0.0427 0.6434 0.0003 -0.5742 0.0070 -0.3517 0.2649 -0.0241 -0.1159 -0.0590 0.2011 52. (0.00207) RY*( 3) C 3 s( 26.47%)p 0.13( 3.50%)d 2.65( 70.03%) 0.0000 -0.0114 0.5144 -0.0227 0.1409 -0.0004 -0.1141 0.0273 0.0298 -0.0275 0.3664 0.0987 0.4838 -0.5670 53. (0.00115) RY*( 4) C 3 s( 10.38%)p 6.23( 64.59%)d 2.41( 25.04%) 0.0000 0.0133 0.3218 0.0127 -0.1538 0.0034 0.2111 0.0093 -0.7599 -0.3626 0.2195 0.0553 -0.1882 0.1794 54. (0.00107) RY*( 5) C 3 s( 4.25%)p 2.86( 12.15%)d19.68( 83.60%) 0.0000 -0.0106 0.2059 -0.0305 0.2994 0.0029 -0.0656 0.0131 0.1626 -0.6632 -0.5854 0.2185 0.0673 0.0343 55. (0.00028) RY*( 6) C 3 s( 11.89%)p 1.36( 16.11%)d 6.06( 72.00%) 0.0000 -0.0018 0.3448 -0.0363 -0.2988 -0.0025 0.0785 0.0219 -0.2527 0.4991 -0.6294 0.0319 0.2710 0.0178 56. (0.00027) RY*( 7) C 3 s( 9.56%)p 1.00( 9.54%)d 8.47( 80.90%) -0.0000 0.0022 0.3091 0.0053 0.0249 -0.0062 0.0499 -0.0130 0.3034 0.1416 0.2711 0.4599 0.1738 0.6884 57. (0.00003) RY*( 8) C 3 s( 26.61%)p 0.86( 23.01%)d 1.89( 50.38%) 58. (0.00003) RY*( 9) C 3 s( 4.96%)p 0.97( 4.82%)d18.17( 90.21%) 59. (0.00515) RY*( 1) C 4 s( 1.72%)p54.35( 93.26%)d 2.93( 5.02%) -0.0000 0.0104 0.1306 -0.0141 -0.4607 -0.0195 -0.5386 0.0159 0.6553 0.0498 0.0844 -0.1370 -0.1405 -0.0458 60. (0.00241) RY*( 2) C 4 s( 0.83%)p98.69( 81.67%)d21.15( 17.50%) -0.0000 0.0253 0.0874 0.0093 0.1040 -0.0089 -0.7314 0.0025 -0.5204 -0.1659 -0.3073 0.0910 -0.1734 -0.1214 61. (0.00115) RY*( 3) C 4 s( 6.38%)p10.81( 68.90%)d 3.88( 24.72%) 0.0000 -0.0057 0.2525 0.0083 -0.6740 0.0101 0.0800 0.0135 -0.4774 0.0390 0.2786 -0.1757 0.3223 -0.1826 62. (0.00065) RY*( 4) C 4 s( 30.53%)p 0.52( 15.82%)d 1.76( 53.65%) 0.0000 0.0015 0.5525 -0.0120 0.3625 0.0098 -0.0534 -0.0022 0.1538 0.3823 -0.0236 0.1688 0.3602 -0.4813 63. (0.00042) RY*( 5) C 4 s( 34.34%)p 0.12( 4.13%)d 1.79( 61.53%) 0.0000 0.0018 0.5860 -0.0079 0.1844 0.0121 -0.0843 -0.0037 0.0034 -0.3338 0.3026 0.0301 0.1063 0.6326 64. (0.00014) RY*( 6) C 4 s( 3.24%)p 3.23( 10.47%)d26.63( 86.29%) 0.0000 -0.0039 0.1800 0.0258 -0.2893 0.0031 0.0998 0.0134 -0.1010 0.5481 -0.2044 0.5487 -0.3162 0.3458 65. (0.00002) RY*( 7) C 4 s( 0.06%)p85.97( 5.22%)d99.99( 94.72%) 66. (0.00003) RY*( 8) C 4 s( 1.64%)p 5.29( 8.66%)d54.78( 89.70%) 67. (0.00001) RY*( 9) C 4 s( 21.36%)p 0.56( 11.94%)d 3.12( 66.70%) 68. (0.00445) RY*( 1) C 5 s( 0.88%)p99.99( 91.62%)d 8.52( 7.50%) -0.0000 0.0098 0.0933 -0.0041 -0.1511 0.0182 0.5152 0.0231 0.7918 0.0682 0.1984 0.1640 -0.0622 0.0154 69. (0.00211) RY*( 2) C 5 s( 3.67%)p22.49( 82.60%)d 3.74( 13.73%) -0.0000 0.0217 0.1904 0.0022 0.8938 0.0051 0.1610 -0.0015 0.0330 0.1765 -0.1326 0.2028 0.1360 -0.1701 70. (0.00126) RY*( 3) C 5 s( 16.98%)p 3.76( 63.87%)d 1.13( 19.16%) 0.0000 -0.0050 0.4120 -0.0180 0.0642 0.0084 -0.6636 -0.0109 0.4401 -0.1545 -0.0847 -0.1372 -0.2927 -0.2367 71. (0.00091) RY*( 4) C 5 s( 27.08%)p 1.15( 31.21%)d 1.54( 41.71%) 0.0000 -0.0002 0.5204 -0.0131 -0.0348 -0.0123 0.4339 0.0031 -0.3498 -0.4254 0.1865 -0.1467 -0.3213 -0.2767 72. (0.00030) RY*( 5) C 5 s( 32.08%)p 0.00( 0.08%)d 2.11( 67.84%) 0.0000 -0.0019 0.5664 -0.0075 -0.0106 -0.0010 0.0252 -0.0058 -0.0004 0.1904 -0.0301 -0.3865 0.3246 0.6217 73. (0.00011) RY*( 6) C 5 s( 0.13%)p24.02( 3.12%)d99.99( 96.75%) -0.0000 0.0004 0.0361 -0.0033 0.0357 0.0210 -0.1526 -0.0152 0.0774 -0.6539 0.2728 0.2892 0.6162 0.0455 74. (0.00009) RY*( 7) C 5 s( 10.32%)p 1.51( 15.58%)d 7.18( 74.11%) 75. (0.00002) RY*( 8) C 5 s( 5.13%)p 1.51( 7.77%)d16.96( 87.09%) 76. (0.00001) RY*( 9) C 5 s( 3.78%)p 1.13( 4.25%)d24.35( 91.97%) 77. (0.00447) RY*( 1) C 6 s( 3.48%)p25.92( 90.18%)d 1.82( 6.34%) -0.0000 0.0234 0.1851 0.0326 0.8437 -0.0166 -0.4303 0.0031 0.0589 -0.1012 0.1991 -0.0978 -0.0331 -0.0538 78. (0.00179) RY*( 2) C 6 s( 3.68%)p16.58( 61.07%)d 9.57( 35.25%) 0.0000 -0.0215 0.1907 0.0003 0.0377 0.0049 0.0618 -0.0119 -0.7780 0.2951 0.1215 0.1813 -0.2195 -0.4117 79. (0.00105) RY*( 3) C 6 s( 1.39%)p58.31( 80.88%)d12.78( 17.73%) 0.0000 0.0005 0.1178 -0.0083 0.3762 -0.0169 0.7957 -0.0070 0.1836 0.1909 -0.1248 -0.2867 0.0625 -0.1980 80. (0.00057) RY*( 4) C 6 s( 45.32%)p 0.32( 14.47%)d 0.89( 40.21%) 0.0000 0.0056 0.6731 -0.0037 -0.1197 0.0061 -0.0215 -0.0157 0.3600 0.0512 -0.1899 0.2866 -0.5303 0.0073 81. (0.00031) RY*( 5) C 6 s( 11.54%)p 1.44( 16.68%)d 6.22( 71.78%) -0.0000 0.0028 0.3397 0.0066 -0.1846 0.0161 -0.3508 -0.0030 0.0966 0.5561 -0.1763 -0.3555 0.4755 -0.1580 82. (0.00017) RY*( 6) C 6 s( 3.78%)p 1.27( 4.80%)d24.15( 91.41%) 0.0000 0.0007 0.1945 -0.0136 0.1203 -0.0243 0.1776 -0.0047 0.0352 0.1736 0.2665 0.6757 0.5268 0.2809 83. (0.00005) RY*( 7) C 6 s( 2.94%)p 4.32( 12.72%)d28.67( 84.34%) 84. (0.00002) RY*( 8) C 6 s( 21.72%)p 0.65( 14.02%)d 2.96( 64.25%) 85. (0.00002) RY*( 9) C 6 s( 6.24%)p 0.84( 5.23%)d14.18( 88.52%) 86. (0.00243) RY*( 1) H 7 s( 99.62%)p 0.00( 0.38%) 0.0042 0.9981 0.0481 0.0374 0.0100 87. (0.00019) RY*( 2) H 7 s( 0.01%)p 1.00( 99.99%) 0.0061 -0.0041 0.5414 -0.3890 -0.7453 88. (0.00011) RY*( 3) H 7 s( 0.01%)p 1.00( 99.99%) 0.0073 -0.0025 -0.3597 0.6942 -0.6235 89. (0.00004) RY*( 4) H 7 s( 0.47%)p99.99( 99.53%) 90. (0.00230) RY*( 1) H 8 s( 99.31%)p 0.01( 0.69%) 0.0057 0.9965 -0.0632 -0.0133 0.0525 91. (0.00017) RY*( 2) H 8 s( 0.16%)p99.99( 99.84%) -0.0054 0.0397 0.0558 0.8847 -0.4611 92. (0.00014) RY*( 3) H 8 s( 0.05%)p99.99( 99.95%) 0.0009 0.0225 0.7797 0.2490 0.5741 93. (0.00004) RY*( 4) H 8 s( 0.58%)p99.99( 99.42%) 94. (0.00279) RY*( 1) H 9 s( 99.05%)p 0.01( 0.95%) 0.0059 0.9952 -0.0260 0.0935 0.0074 95. (0.00022) RY*( 2) H 9 s( 0.84%)p99.99( 99.16%) -0.0051 0.0915 0.0270 -0.9804 0.1724 96. (0.00015) RY*( 3) H 9 s( 0.03%)p99.99( 99.97%) 0.0139 0.0122 0.9186 0.0937 0.3834 97. (0.00002) RY*( 4) H 9 s( 0.17%)p99.99( 99.83%) 98. (0.00222) RY*( 1) H 10 s( 99.27%)p 0.01( 0.73%) 0.0055 0.9963 -0.0683 -0.0022 0.0515 99. (0.00018) RY*( 2) H 10 s( 0.02%)p99.99( 99.98%) -0.0057 0.0131 -0.3633 -0.5415 -0.7580 100. (0.00015) RY*( 3) H 10 s( 0.01%)p 1.00( 99.99%) 0.0025 0.0080 -0.2663 0.8401 -0.4725 101. (0.00004) RY*( 4) H 10 s( 0.80%)p99.99( 99.20%) 102. (0.00160) RY*( 1) H 11 s( 98.74%)p 0.01( 1.26%) 0.0043 0.9937 -0.0562 -0.0755 0.0611 103. (0.00020) RY*( 2) H 11 s( 0.41%)p99.99( 99.59%) -0.0047 0.0636 0.9902 -0.0004 -0.1246 104. (0.00019) RY*( 3) H 11 s( 0.51%)p99.99( 99.49%) -0.0033 0.0712 0.0054 0.9945 0.0767 105. (0.00004) RY*( 4) H 11 s( 0.45%)p99.99( 99.55%) 106. (0.00148) RY*( 1) H 12 s( 99.29%)p 0.01( 0.71%) 0.0041 0.9964 0.0536 -0.0541 0.0360 107. (0.00020) RY*( 2) H 12 s( 0.08%)p99.99( 99.92%) 0.0077 0.0266 -0.2029 -0.3242 -0.9235 108. (0.00010) RY*( 3) H 12 s( 0.62%)p99.99( 99.38%) -0.0149 0.0775 -0.7719 0.6289 -0.0491 109. (0.00003) RY*( 4) H 12 s( 0.11%)p99.99( 99.89%) 110. (0.00189) RY*( 1) H 13 s( 99.08%)p 0.01( 0.92%) 0.0050 0.9954 -0.0206 0.0711 -0.0613 111. (0.00019) RY*( 2) H 13 s( 0.02%)p99.99( 99.98%) -0.0041 0.0151 -0.5501 0.3008 0.7789 112. (0.00013) RY*( 3) H 13 s( 0.14%)p99.99( 99.86%) 0.0025 0.0367 0.8345 0.1761 0.5208 113. (0.00004) RY*( 4) H 13 s( 0.86%)p99.99( 99.14%) 114. (0.00246) RY*( 1) H 14 s( 99.43%)p 0.01( 0.57%) 0.0054 0.9971 -0.0542 -0.0240 -0.0465 115. (0.00018) RY*( 2) H 14 s( 0.05%)p99.99( 99.95%) 0.0071 0.0203 0.8615 -0.2807 -0.4225 116. (0.00011) RY*( 3) H 14 s( 0.01%)p 1.00( 99.99%) 0.0008 0.0098 0.0283 -0.8048 0.5928 117. (0.00004) RY*( 4) H 14 s( 0.61%)p99.99( 99.39%) 118. (0.00183) RY*( 1) H 15 s( 99.49%)p 0.01( 0.51%) 0.0046 0.9974 -0.0622 0.0263 -0.0228 119. (0.00019) RY*( 2) H 15 s( 0.03%)p99.99( 99.97%) -0.0048 0.0172 0.5014 -0.1977 -0.8422 120. (0.00013) RY*( 3) H 15 s( 0.01%)p 1.00( 99.99%) 0.0004 0.0094 0.4877 0.8686 0.0866 121. (0.00004) RY*( 4) H 15 s( 0.56%)p99.99( 99.44%) 122. (0.00233) RY*( 1) H 16 s( 99.17%)p 0.01( 0.83%) 0.0058 0.9958 0.0823 -0.0358 -0.0159 123. (0.00018) RY*( 2) H 16 s( 0.52%)p99.99( 99.48%) -0.0041 0.0722 -0.6980 0.5829 -0.4096 124. (0.00012) RY*( 3) H 16 s( 0.01%)p 1.00( 99.99%) 0.0020 0.0091 -0.5165 -0.8115 -0.2731 125. (0.00004) RY*( 4) H 16 s( 0.40%)p99.99( 99.60%) 126. (0.00235) RY*( 1) O 17 s( 9.59%)p 9.20( 88.22%)d 0.23( 2.19%) 0.0000 0.0059 0.3096 -0.0031 -0.6697 0.0048 0.5363 0.0003 -0.3822 -0.1146 0.0545 0.0452 0.0470 -0.0397 127. (0.00214) RY*( 2) O 17 s( 2.34%)p38.73( 90.78%)d 2.93( 6.87%) -0.0000 -0.0096 0.1528 0.0042 0.0639 -0.0017 -0.5403 -0.0020 -0.7822 0.1605 0.0100 -0.1273 0.1119 -0.1190 128. (0.00139) RY*( 3) O 17 s( 81.37%)p 0.15( 12.04%)d 0.08( 6.59%) -0.0000 -0.0055 0.9021 0.0031 0.1570 0.0045 -0.0908 -0.0037 0.2957 0.0687 -0.1630 -0.0645 0.1730 0.0224 129. (0.00033) RY*( 4) O 17 s( 0.04%)p99.99( 63.98%)d99.99( 35.98%) -0.0000 -0.0018 0.0201 -0.0060 -0.5792 -0.0031 -0.4314 0.0013 0.3437 0.3797 0.2731 -0.0255 -0.2610 -0.2688 130. (0.00016) RY*( 5) O 17 s( 0.03%)p69.92( 2.26%)d99.99( 97.71%) 0.0000 -0.0012 0.0179 -0.0092 -0.0305 -0.0045 0.1128 0.0035 -0.0939 0.3121 -0.4618 -0.4103 -0.6048 0.3638 131. (0.00008) RY*( 6) O 17 s( 0.75%)p49.63( 37.33%)d82.32( 61.92%) 132. (0.00003) RY*( 7) O 17 s( 5.79%)p 0.77( 4.44%)d15.50( 89.77%) 133. (0.00001) RY*( 8) O 17 s( 0.02%)p13.06( 0.31%)d99.99( 99.67%) 134. (0.00001) RY*( 9) O 17 s( 0.08%)p10.80( 0.86%)d99.99( 99.06%) 135. (0.00218) RY*( 1) O 18 s( 0.25%)p99.99( 98.79%)d 3.86( 0.96%) -0.0000 0.0027 0.0498 0.0021 0.0955 0.0068 0.9615 0.0018 0.2327 -0.0770 -0.0063 0.0495 -0.0271 0.0212 136. (0.00065) RY*( 2) O 18 s( 1.87%)p51.52( 96.32%)d 0.97( 1.81%) -0.0000 0.0000 0.1367 -0.0035 0.5062 0.0039 -0.2514 -0.0108 0.8023 -0.0099 -0.0615 -0.0823 -0.0808 0.0297 137. (0.00033) RY*( 3) O 18 s( 95.80%)p 0.03( 2.97%)d 0.01( 1.23%) -0.0000 -0.0048 0.9788 0.0173 -0.1558 -0.0012 -0.0183 -0.0080 -0.0687 0.0461 0.0389 0.0587 -0.0567 -0.0444 138. (0.00014) RY*( 4) O 18 s( 0.62%)p99.99( 94.10%)d 8.45( 5.28%) 0.0000 0.0166 0.0772 -0.0134 0.8194 -0.0032 0.0266 0.0078 -0.5182 -0.0569 0.1179 0.1050 -0.1566 -0.0068 139. (0.00004) RY*( 5) O 18 s( 1.14%)p 3.62( 4.14%)d82.89( 94.72%) 140. (0.00000) RY*( 6) O 18 s( 0.01%)p77.10( 1.04%)d99.99( 98.95%) 141. (0.00000) RY*( 7) O 18 s( 0.13%)p10.30( 1.35%)d99.99( 98.52%) 142. (0.00000) RY*( 8) O 18 s( 0.07%)p18.77( 1.35%)d99.99( 98.57%) 143. (0.00000) RY*( 9) O 18 s( 0.09%)p 3.35( 0.30%)d99.99( 99.62%) 144. (0.06567) BD*( 1) C 1 - C 2 ( 52.33%) 0.7234* C 1 s( 40.21%)p 1.49( 59.73%)d 0.00( 0.06%) 0.0001 0.6329 -0.0385 -0.2787 0.0373 0.6037 0.0041 0.3922 -0.0037 -0.0157 -0.0077 0.0150 -0.0058 -0.0002 ( 47.67%) -0.6904* C 2 s( 25.80%)p 2.87( 74.15%)d 0.00( 0.06%) 0.0002 0.5079 0.0027 0.2748 0.0225 -0.6782 0.0008 -0.4533 0.0048 -0.0112 -0.0043 0.0165 -0.0117 -0.0018 145. (0.10749) BD*( 1) C 1 - O 17 ( 70.22%) 0.8380* C 1 s( 26.80%)p 2.72( 72.86%)d 0.01( 0.34%) -0.0001 0.5176 0.0104 -0.4364 0.0059 -0.7315 -0.0503 -0.0167 -0.0168 0.0480 0.0038 -0.0056 -0.0163 -0.0272 ( 29.78%) -0.5457* O 17 s( 33.51%)p 1.98( 66.42%)d 0.00( 0.07%) -0.0001 0.5789 0.0019 0.4217 0.0103 0.6973 0.0012 0.0018 -0.0046 0.0137 0.0020 0.0053 -0.0180 -0.0127 146. (0.01898) BD*( 1) C 1 - O 18 ( 67.03%) 0.8187* C 1 s( 32.84%)p 2.04( 66.97%)d 0.01( 0.19%) 0.0002 -0.5704 -0.0548 -0.6931 -0.0484 -0.0020 0.0133 0.4308 0.0358 0.0029 0.0321 0.0014 -0.0290 0.0009 ( 32.97%) -0.5742* O 18 s( 44.45%)p 1.25( 55.46%)d 0.00( 0.09%) -0.0000 -0.6665 -0.0177 0.6554 0.0163 0.0199 0.0018 -0.3525 -0.0091 -0.0009 0.0209 0.0020 -0.0207 0.0033 147. (0.19402) BD*( 2) C 1 - O 18 ( 68.31%) 0.8265* C 1 s( 0.02%)p99.99( 99.42%)d29.17( 0.57%) -0.0000 0.0103 0.0094 0.4946 -0.0214 -0.3063 0.0102 0.8089 -0.0289 -0.0190 0.0350 0.0134 0.0335 -0.0525 ( 31.69%) -0.5630* O 18 s( 0.02%)p99.99( 99.82%)d 8.08( 0.16%) -0.0000 0.0139 0.0002 0.4687 0.0040 -0.3049 -0.0025 0.8279 0.0067 0.0103 -0.0189 -0.0064 -0.0161 0.0283 148. (0.01647) BD*( 1) C 2 - C 4 ( 49.05%) 0.7004* C 2 s( 28.57%)p 2.50( 71.40%)d 0.00( 0.04%) -0.0001 -0.5344 -0.0085 0.7404 -0.0009 -0.2901 -0.0266 0.2843 -0.0099 0.0072 -0.0119 0.0006 -0.0127 0.0041 ( 50.95%) -0.7138* C 4 s( 26.95%)p 2.71( 72.99%)d 0.00( 0.05%) -0.0003 -0.5191 -0.0091 -0.7364 -0.0122 0.3284 -0.0210 -0.2810 -0.0155 0.0144 -0.0112 0.0039 -0.0102 0.0081 149. (0.00947) BD*( 1) C 2 - H 7 ( 36.89%) 0.6073* C 2 s( 23.30%)p 3.29( 76.67%)d 0.00( 0.02%) 0.0002 -0.4827 0.0007 -0.6075 0.0043 -0.6295 0.0092 0.0331 -0.0129 -0.0136 0.0013 0.0008 -0.0025 0.0069 ( 63.11%) -0.7944* H 7 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0023 0.0240 0.0212 -0.0019 150. (0.01231) BD*( 1) C 2 - H 11 ( 37.95%) 0.6160* C 2 s( 22.24%)p 3.49( 77.73%)d 0.00( 0.03%) 0.0002 -0.4716 0.0068 0.0778 -0.0176 0.2419 -0.0191 -0.8438 -0.0067 0.0002 0.0024 0.0123 0.0035 -0.0115 ( 62.05%) -0.7877* H 11 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0019 -0.0009 -0.0058 0.0313 151. (0.02392) BD*( 1) C 3 - C 5 ( 50.24%) 0.7088* C 3 s( 30.90%)p 2.23( 69.06%)d 0.00( 0.04%) 0.0002 0.5559 0.0025 -0.5693 -0.0233 0.3847 -0.0215 -0.4663 0.0040 -0.0117 0.0133 -0.0103 0.0032 0.0001 ( 49.76%) -0.7054* C 5 s( 26.97%)p 2.71( 72.98%)d 0.00( 0.05%) 0.0002 0.5192 0.0112 0.6132 -0.0044 -0.3873 -0.0227 0.4509 0.0048 -0.0112 0.0153 -0.0097 0.0067 -0.0021 152. (0.02362) BD*( 1) C 3 - H 9 ( 39.79%) 0.6308* C 3 s( 24.84%)p 3.02( 75.12%)d 0.00( 0.04%) 0.0000 -0.4980 0.0193 -0.0863 0.0069 -0.3568 0.0322 -0.7844 -0.0109 -0.0022 -0.0045 -0.0124 0.0046 -0.0129 ( 60.21%) -0.7760* H 9 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0048 0.0016 0.0109 0.0297 153. (0.01349) BD*( 1) C 3 - H 12 ( 38.45%) 0.6201* C 3 s( 24.46%)p 3.09( 75.51%)d 0.00( 0.04%) -0.0002 0.4945 0.0030 -0.1659 0.0235 -0.8476 0.0159 0.0908 0.0047 0.0047 0.0014 -0.0028 -0.0168 -0.0070 ( 61.55%) -0.7845* H 12 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0026 0.0060 0.0311 -0.0039 154. (0.02935) BD*( 1) C 3 - O 17 ( 69.18%) 0.8317* C 3 s( 19.77%)p 4.04( 79.92%)d 0.02( 0.31%) 0.0000 0.4437 0.0281 0.7974 0.0354 0.0600 -0.0349 -0.3963 -0.0162 0.0084 -0.0381 -0.0036 0.0380 -0.0127 ( 30.82%) -0.5552* O 17 s( 30.72%)p 2.25( 69.21%)d 0.00( 0.07%) -0.0002 0.5543 0.0020 -0.7366 -0.0012 -0.0152 -0.0161 0.3860 -0.0013 -0.0095 -0.0191 0.0068 0.0126 -0.0038 155. (0.01551) BD*( 1) C 4 - C 6 ( 49.73%) 0.7052* C 4 s( 28.29%)p 2.53( 71.67%)d 0.00( 0.04%) -0.0002 -0.5318 -0.0061 0.3931 0.0152 0.5103 -0.0214 0.5486 0.0128 -0.0089 -0.0104 -0.0142 0.0037 -0.0015 ( 50.27%) -0.7090* C 6 s( 27.68%)p 2.61( 72.28%)d 0.00( 0.04%) -0.0002 -0.5261 -0.0075 -0.3996 0.0084 -0.4873 -0.0299 -0.5697 0.0098 -0.0097 -0.0128 -0.0127 0.0017 -0.0049 156. (0.01428) BD*( 1) C 4 - H 8 ( 38.53%) 0.6207* C 4 s( 22.34%)p 3.48( 77.63%)d 0.00( 0.03%) 0.0001 -0.4726 0.0081 0.5258 -0.0028 -0.1576 -0.0193 -0.6889 0.0069 0.0020 0.0146 -0.0045 -0.0047 -0.0073 ( 61.47%) -0.7841* H 8 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0034 -0.0188 0.0073 0.0238 157. (0.01103) BD*( 1) C 4 - H 13 ( 37.92%) 0.6158* C 4 s( 22.34%)p 3.48( 77.63%)d 0.00( 0.03%) 0.0001 -0.4726 0.0044 -0.1593 0.0120 -0.7784 0.0025 0.3804 -0.0136 -0.0050 0.0031 0.0120 0.0110 0.0027 ( 62.08%) -0.7879* H 13 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0024 0.0049 0.0281 -0.0127 158. (0.01694) BD*( 1) C 5 - C 6 ( 49.75%) 0.7053* C 5 s( 28.27%)p 2.54( 71.69%)d 0.00( 0.04%) -0.0003 -0.5316 -0.0071 -0.2484 0.0197 -0.7486 -0.0018 0.3068 0.0181 -0.0109 0.0029 0.0102 0.0104 0.0084 ( 50.25%) -0.7089* C 6 s( 27.64%)p 2.62( 72.32%)d 0.00( 0.05%) -0.0002 -0.5256 -0.0076 0.2458 0.0262 0.7458 0.0080 -0.3248 0.0184 -0.0088 0.0026 0.0137 0.0131 0.0047 159. (0.01359) BD*( 1) C 5 - H 10 ( 38.51%) 0.6206* C 5 s( 22.10%)p 3.52( 77.87%)d 0.00( 0.03%) -0.0001 0.4700 -0.0091 -0.7067 -0.0079 0.1119 -0.0111 0.5161 -0.0160 -0.0022 -0.0154 0.0017 0.0085 0.0031 ( 61.49%) -0.7841* H 10 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0029 0.0260 -0.0043 -0.0170 160. (0.01358) BD*( 1) C 5 - H 14 ( 38.12%) 0.6174* C 5 s( 22.63%)p 3.42( 77.34%)d 0.00( 0.03%) -0.0001 0.4757 -0.0057 -0.2490 -0.0111 -0.5253 0.0066 -0.6597 0.0133 0.0043 0.0054 0.0141 -0.0040 0.0059 ( 61.88%) -0.7866* H 14 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0034 0.0094 0.0185 0.0234 161. (0.01138) BD*( 1) C 6 - H 15 ( 37.92%) 0.6158* C 6 s( 22.52%)p 3.44( 77.45%)d 0.00( 0.03%) -0.0001 0.4746 -0.0010 -0.7015 0.0171 0.4291 -0.0065 -0.3126 -0.0091 -0.0118 0.0082 -0.0048 0.0063 -0.0052 ( 62.08%) -0.7879* H 15 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0024 0.0243 -0.0153 0.0123 162. (0.01633) BD*( 1) C 6 - H 16 ( 38.21%) 0.6181* C 6 s( 22.06%)p 3.53( 77.90%)d 0.00( 0.03%) -0.0001 0.4695 -0.0116 0.5351 -0.0202 -0.1439 0.0119 -0.6865 -0.0143 -0.0044 -0.0151 0.0041 0.0069 0.0061 ( 61.79%) -0.7861* H 16 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0038 -0.0174 0.0048 0.0259 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 58.9 114.8 59.3 111.7 2.8 -- -- -- 2. BD ( 1) C 1 - O 17 89.9 238.0 92.1 241.2 3.9 -- -- -- 3. BD ( 1) C 1 - O 18 120.1 1.4 122.2 359.1 2.9 61.7 181.8 1.8 4. BD ( 2) C 1 - O 18 120.1 1.4 35.6 328.0 89.3 34.0 327.0 89.1 6. BD ( 1) C 2 - H 7 92.4 44.3 91.3 45.8 1.9 -- -- -- 7. BD ( 1) C 2 - H 11 16.6 254.8 15.2 254.9 1.4 -- -- -- 8. BD ( 1) C 3 - C 5 122.5 147.5 123.6 148.5 1.4 58.2 326.0 1.4 9. BD ( 1) C 3 - H 9 23.7 80.9 22.8 76.3 2.0 -- -- -- 10. BD ( 1) C 3 - H 12 83.5 258.3 83.5 260.3 2.0 -- -- -- 12. BD ( 1) C 4 - C 6 131.2 231.0 -- -- -- 49.2 52.9 1.5 15. BD ( 1) C 5 - C 6 111.7 71.5 112.5 73.1 1.6 69.1 250.2 1.5 16. BD ( 1) C 5 - H 10 53.7 171.4 55.3 172.0 1.7 -- -- -- 19. BD ( 1) C 6 - H 16 141.6 345.3 142.8 345.6 1.3 -- -- -- 28. LP ( 1) O 17 -- -- 118.9 291.8 -- -- -- -- 29. LP ( 2) O 17 -- -- 33.0 327.1 -- -- -- -- 30. LP ( 1) O 18 -- -- 120.4 0.1 -- -- -- -- 31. LP ( 2) O 18 -- -- 74.1 82.0 -- -- -- -- 145. BD*( 1) C 1 - O 17 89.9 238.0 92.1 241.2 3.9 -- -- -- 147. BD*( 2) C 1 - O 18 120.1 1.4 35.6 328.0 89.3 34.0 327.0 89.1 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 / 50. RY*( 1) C 3 0.61 1.88 0.030 1. BD ( 1) C 1 - C 2 / 60. RY*( 2) C 4 1.01 1.59 0.036 1. BD ( 1) C 1 - C 2 /127. RY*( 2) O 17 0.61 2.09 0.032 1. BD ( 1) C 1 - C 2 /135. RY*( 1) O 18 1.63 2.02 0.051 1. BD ( 1) C 1 - C 2 /146. BD*( 1) C 1 - O 18 1.06 1.46 0.035 1. BD ( 1) C 1 - C 2 /148. BD*( 1) C 2 - C 4 0.78 1.19 0.027 1. BD ( 1) C 1 - C 2 /154. BD*( 1) C 3 - O 17 0.76 1.10 0.026 1. BD ( 1) C 1 - C 2 /156. BD*( 1) C 4 - H 8 1.30 1.27 0.036 2. BD ( 1) C 1 - O 17 / 51. RY*( 2) C 3 1.40 1.80 0.045 2. BD ( 1) C 1 - O 17 /149. BD*( 1) C 2 - H 7 0.91 1.56 0.034 2. BD ( 1) C 1 - O 17 /153. BD*( 1) C 3 - H 12 0.76 1.56 0.031 3. BD ( 1) C 1 - O 18 / 32. RY*( 1) C 1 1.80 1.81 0.051 3. BD ( 1) C 1 - O 18 /144. BD*( 1) C 1 - C 2 1.00 1.66 0.037 3. BD ( 1) C 1 - O 18 /154. BD*( 1) C 3 - O 17 2.33 1.55 0.054 4. BD ( 2) C 1 - O 18 /147. BD*( 2) C 1 - O 18 0.51 0.56 0.016 4. BD ( 2) C 1 - O 18 /148. BD*( 1) C 2 - C 4 2.07 0.91 0.039 4. BD ( 2) C 1 - O 18 /150. BD*( 1) C 2 - H 11 1.88 0.98 0.038 5. BD ( 1) C 2 - C 4 / 77. RY*( 1) C 6 0.63 1.75 0.030 5. BD ( 1) C 2 - C 4 /144. BD*( 1) C 1 - C 2 0.52 1.17 0.022 5. BD ( 1) C 2 - C 4 /146. BD*( 1) C 1 - O 18 1.67 1.41 0.043 5. BD ( 1) C 2 - C 4 /147. BD*( 2) C 1 - O 18 2.98 0.79 0.045 5. BD ( 1) C 2 - C 4 /149. BD*( 1) C 2 - H 7 0.65 1.25 0.025 5. BD ( 1) C 2 - C 4 /150. BD*( 1) C 2 - H 11 0.62 1.21 0.025 5. BD ( 1) C 2 - C 4 /155. BD*( 1) C 4 - C 6 0.67 1.16 0.025 5. BD ( 1) C 2 - C 4 /161. BD*( 1) C 6 - H 15 2.21 1.24 0.047 6. BD ( 1) C 2 - H 7 / 32. RY*( 1) C 1 0.86 1.20 0.029 6. BD ( 1) C 2 - H 7 /145. BD*( 1) C 1 - O 17 7.16 1.03 0.078 6. BD ( 1) C 2 - H 7 /146. BD*( 1) C 1 - O 18 0.89 1.30 0.030 6. BD ( 1) C 2 - H 7 /155. BD*( 1) C 4 - C 6 2.41 1.05 0.045 6. BD ( 1) C 2 - H 7 /157. BD*( 1) C 4 - H 13 0.74 1.13 0.026 7. BD ( 1) C 2 - H 11 / 59. RY*( 1) C 4 0.69 1.57 0.030 7. BD ( 1) C 2 - H 11 /146. BD*( 1) C 1 - O 18 2.54 1.31 0.052 7. BD ( 1) C 2 - H 11 /147. BD*( 2) C 1 - O 18 6.13 0.69 0.060 7. BD ( 1) C 2 - H 11 /155. BD*( 1) C 4 - C 6 0.99 1.06 0.029 7. BD ( 1) C 2 - H 11 /156. BD*( 1) C 4 - H 8 0.59 1.12 0.023 7. BD ( 1) C 2 - H 11 /157. BD*( 1) C 4 - H 13 1.47 1.13 0.037 8. BD ( 1) C 3 - C 5 / 77. RY*( 1) C 6 1.05 1.77 0.039 8. BD ( 1) C 3 - C 5 /126. RY*( 1) O 17 1.02 2.12 0.042 8. BD ( 1) C 3 - C 5 /145. BD*( 1) C 1 - O 17 0.62 1.16 0.025 8. BD ( 1) C 3 - C 5 /153. BD*( 1) C 3 - H 12 0.59 1.27 0.024 8. BD ( 1) C 3 - C 5 /158. BD*( 1) C 5 - C 6 0.86 1.19 0.029 8. BD ( 1) C 3 - C 5 /161. BD*( 1) C 6 - H 15 2.25 1.26 0.048 9. BD ( 1) C 3 - H 9 / 68. RY*( 1) C 5 0.76 1.59 0.031 9. BD ( 1) C 3 - H 9 /149. BD*( 1) C 2 - H 7 0.62 1.17 0.024 9. BD ( 1) C 3 - H 9 /154. BD*( 1) C 3 - O 17 0.60 0.97 0.022 9. BD ( 1) C 3 - H 9 /160. BD*( 1) C 5 - H 14 3.51 1.15 0.057 10. BD ( 1) C 3 - H 12 /145. BD*( 1) C 1 - O 17 4.21 1.05 0.061 10. BD ( 1) C 3 - H 12 /158. BD*( 1) C 5 - C 6 4.16 1.08 0.060 11. BD ( 1) C 3 - O 17 / 33. RY*( 2) C 1 1.00 2.27 0.042 11. BD ( 1) C 3 - O 17 / 36. RY*( 5) C 1 0.62 2.02 0.032 11. BD ( 1) C 3 - O 17 / 37. RY*( 6) C 1 0.89 2.37 0.041 11. BD ( 1) C 3 - O 17 /146. BD*( 1) C 1 - O 18 3.17 1.65 0.065 11. BD ( 1) C 3 - O 17 /159. BD*( 1) C 5 - H 10 1.44 1.45 0.041 12. BD ( 1) C 4 - C 6 / 42. RY*( 2) C 2 1.33 1.56 0.041 12. BD ( 1) C 4 - C 6 / 68. RY*( 1) C 5 1.16 1.68 0.040 12. BD ( 1) C 4 - C 6 /148. BD*( 1) C 2 - C 4 0.66 1.15 0.025 12. BD ( 1) C 4 - C 6 /149. BD*( 1) C 2 - H 7 1.29 1.25 0.036 12. BD ( 1) C 4 - C 6 /150. BD*( 1) C 2 - H 11 0.65 1.22 0.025 12. BD ( 1) C 4 - C 6 /157. BD*( 1) C 4 - H 13 0.56 1.24 0.024 12. BD ( 1) C 4 - C 6 /158. BD*( 1) C 5 - C 6 0.78 1.17 0.027 12. BD ( 1) C 4 - C 6 /160. BD*( 1) C 5 - H 14 2.11 1.24 0.046 12. BD ( 1) C 4 - C 6 /161. BD*( 1) C 6 - H 15 0.67 1.24 0.026 13. BD ( 1) C 4 - H 8 /144. BD*( 1) C 1 - C 2 2.54 1.05 0.047 13. BD ( 1) C 4 - H 8 /150. BD*( 1) C 2 - H 11 0.59 1.10 0.023 13. BD ( 1) C 4 - H 8 /162. BD*( 1) C 6 - H 16 4.10 1.12 0.060 14. BD ( 1) C 4 - H 13 / 41. RY*( 1) C 2 0.67 1.53 0.029 14. BD ( 1) C 4 - H 13 / 78. RY*( 2) C 6 0.65 1.66 0.029 14. BD ( 1) C 4 - H 13 /144. BD*( 1) C 1 - C 2 0.93 1.05 0.028 14. BD ( 1) C 4 - H 13 /149. BD*( 1) C 2 - H 7 0.70 1.13 0.025 14. BD ( 1) C 4 - H 13 /150. BD*( 1) C 2 - H 11 1.90 1.10 0.041 14. BD ( 1) C 4 - H 13 /158. BD*( 1) C 5 - C 6 4.97 1.05 0.065 15. BD ( 1) C 5 - C 6 / 50. RY*( 1) C 3 1.06 1.83 0.040 15. BD ( 1) C 5 - C 6 / 59. RY*( 1) C 4 1.49 1.68 0.045 15. BD ( 1) C 5 - C 6 /151. BD*( 1) C 3 - C 5 0.72 1.17 0.026 15. BD ( 1) C 5 - C 6 /153. BD*( 1) C 3 - H 12 2.07 1.25 0.045 15. BD ( 1) C 5 - C 6 /154. BD*( 1) C 3 - O 17 0.70 1.06 0.024 15. BD ( 1) C 5 - C 6 /155. BD*( 1) C 4 - C 6 0.76 1.17 0.027 15. BD ( 1) C 5 - C 6 /157. BD*( 1) C 4 - H 13 1.96 1.24 0.044 15. BD ( 1) C 5 - C 6 /159. BD*( 1) C 5 - H 10 0.58 1.22 0.024 15. BD ( 1) C 5 - C 6 /160. BD*( 1) C 5 - H 14 0.50 1.24 0.022 15. BD ( 1) C 5 - C 6 /161. BD*( 1) C 6 - H 15 0.57 1.24 0.024 16. BD ( 1) C 5 - H 10 /154. BD*( 1) C 3 - O 17 6.43 0.94 0.069 16. BD ( 1) C 5 - H 10 /162. BD*( 1) C 6 - H 16 3.64 1.12 0.057 17. BD ( 1) C 5 - H 14 / 51. RY*( 2) C 3 0.52 1.38 0.024 17. BD ( 1) C 5 - H 14 / 78. RY*( 2) C 6 0.72 1.66 0.031 17. BD ( 1) C 5 - H 14 /152. BD*( 1) C 3 - H 9 3.71 1.09 0.057 17. BD ( 1) C 5 - H 14 /155. BD*( 1) C 4 - C 6 4.69 1.05 0.063 18. BD ( 1) C 6 - H 15 / 69. RY*( 2) C 5 0.59 1.40 0.026 18. BD ( 1) C 6 - H 15 /148. BD*( 1) C 2 - C 4 5.17 1.03 0.065 18. BD ( 1) C 6 - H 15 /151. BD*( 1) C 3 - C 5 4.63 1.04 0.062 19. BD ( 1) C 6 - H 16 / 68. RY*( 1) C 5 0.63 1.55 0.028 19. BD ( 1) C 6 - H 16 /147. BD*( 2) C 1 - O 18 0.90 0.67 0.023 19. BD ( 1) C 6 - H 16 /156. BD*( 1) C 4 - H 8 4.28 1.10 0.061 19. BD ( 1) C 6 - H 16 /159. BD*( 1) C 5 - H 10 3.97 1.10 0.059 20. CR ( 1) C 1 / 42. RY*( 2) C 2 0.76 11.17 0.082 20. CR ( 1) C 1 /145. BD*( 1) C 1 - O 17 0.53 10.76 0.069 20. CR ( 1) C 1 /154. BD*( 1) C 3 - O 17 1.52 10.67 0.114 21. CR ( 1) C 2 / 32. RY*( 1) C 1 0.50 10.81 0.066 21. CR ( 1) C 2 / 33. RY*( 2) C 1 0.82 11.53 0.087 22. CR ( 1) C 3 / 70. RY*( 3) C 5 0.91 11.23 0.090 22. CR ( 1) C 3 /145. BD*( 1) C 1 - O 17 1.16 10.70 0.102 22. CR ( 1) C 3 /154. BD*( 1) C 3 - O 17 1.11 10.61 0.097 23. CR ( 1) C 4 / 44. RY*( 4) C 2 0.78 11.48 0.084 23. CR ( 1) C 4 / 79. RY*( 3) C 6 0.88 11.02 0.088 24. CR ( 1) C 5 / 53. RY*( 4) C 3 0.75 11.18 0.082 24. CR ( 1) C 5 / 79. RY*( 3) C 6 0.62 11.02 0.074 25. CR ( 1) C 6 / 60. RY*( 2) C 4 0.51 11.03 0.067 25. CR ( 1) C 6 / 61. RY*( 3) C 4 0.71 11.15 0.080 25. CR ( 1) C 6 / 71. RY*( 4) C 5 0.70 11.54 0.080 26. CR ( 1) O 17 / 33. RY*( 2) C 1 2.29 20.44 0.194 26. CR ( 1) O 17 / 35. RY*( 4) C 1 0.70 20.54 0.107 26. CR ( 1) O 17 / 51. RY*( 2) C 3 1.03 19.90 0.128 27. CR ( 1) O 18 / 32. RY*( 1) C 1 6.98 19.60 0.332 27. CR ( 1) O 18 /144. BD*( 1) C 1 - C 2 0.70 19.45 0.106 28. LP ( 1) O 17 / 33. RY*( 2) C 1 2.86 1.96 0.067 28. LP ( 1) O 17 / 35. RY*( 4) C 1 0.85 2.06 0.038 28. LP ( 1) O 17 / 50. RY*( 1) C 3 0.77 1.76 0.033 28. LP ( 1) O 17 / 51. RY*( 2) C 3 1.70 1.42 0.044 28. LP ( 1) O 17 /144. BD*( 1) C 1 - C 2 7.77 1.09 0.083 28. LP ( 1) O 17 /146. BD*( 1) C 1 - O 18 3.17 1.34 0.059 28. LP ( 1) O 17 /151. BD*( 1) C 3 - C 5 0.73 1.09 0.025 28. LP ( 1) O 17 /152. BD*( 1) C 3 - H 9 3.11 1.14 0.053 28. LP ( 1) O 17 /153. BD*( 1) C 3 - H 12 2.32 1.17 0.047 29. LP ( 2) O 17 / 34. RY*( 3) C 1 3.10 1.93 0.072 29. LP ( 2) O 17 / 39. RY*( 8) C 1 0.57 1.73 0.029 29. LP ( 2) O 17 / 52. RY*( 3) C 3 0.95 1.96 0.041 29. LP ( 2) O 17 /147. BD*( 2) C 1 - O 18 59.77 0.49 0.152 29. LP ( 2) O 17 /151. BD*( 1) C 3 - C 5 7.18 0.86 0.073 29. LP ( 2) O 17 /152. BD*( 1) C 3 - H 9 4.45 0.90 0.059 29. LP ( 2) O 17 /153. BD*( 1) C 3 - H 12 0.54 0.94 0.021 29. LP ( 2) O 17 /159. BD*( 1) C 5 - H 10 0.75 0.91 0.025 30. LP ( 1) O 18 / 32. RY*( 1) C 1 19.78 1.37 0.147 30. LP ( 1) O 18 /144. BD*( 1) C 1 - C 2 3.15 1.22 0.056 30. LP ( 1) O 18 /145. BD*( 1) C 1 - O 17 0.96 1.20 0.031 31. LP ( 2) O 18 / 33. RY*( 2) C 1 4.52 1.66 0.080 31. LP ( 2) O 18 / 35. RY*( 4) C 1 1.93 1.76 0.054 31. LP ( 2) O 18 /142. RY*( 8) O 18 0.51 3.32 0.038 31. LP ( 2) O 18 /144. BD*( 1) C 1 - C 2 22.39 0.79 0.121 31. LP ( 2) O 18 /145. BD*( 1) C 1 - O 17 43.09 0.77 0.164 31. LP ( 2) O 18 /154. BD*( 1) C 3 - O 17 0.84 0.68 0.022 145. BD*( 1) C 1 - O 17 / 33. RY*( 2) C 1 1.87 0.89 0.149 145. BD*( 1) C 1 - O 17 / 35. RY*( 4) C 1 0.62 0.99 0.094 145. BD*( 1) C 1 - O 17 / 38. RY*( 7) C 1 0.97 0.98 0.118 145. BD*( 1) C 1 - O 17 /128. RY*( 3) O 17 0.68 1.60 0.126 145. BD*( 1) C 1 - O 17 /131. RY*( 6) O 17 0.99 1.96 0.170 145. BD*( 1) C 1 - O 17 /144. BD*( 1) C 1 - C 2 5.14 0.02 0.034 145. BD*( 1) C 1 - O 17 /149. BD*( 1) C 2 - H 7 1.20 0.11 0.042 145. BD*( 1) C 1 - O 17 /150. BD*( 1) C 2 - H 11 0.54 0.07 0.023 145. BD*( 1) C 1 - O 17 /152. BD*( 1) C 3 - H 9 1.25 0.07 0.032 147. BD*( 2) C 1 - O 18 / 34. RY*( 3) C 1 1.62 1.44 0.136 147. BD*( 2) C 1 - O 18 / 39. RY*( 8) C 1 0.69 1.25 0.084 147. BD*( 2) C 1 - O 18 /136. RY*( 2) O 18 1.52 1.13 0.119 147. BD*( 2) C 1 - O 18 /148. BD*( 1) C 2 - C 4 1.23 0.35 0.057 147. BD*( 2) C 1 - O 18 /150. BD*( 1) C 2 - H 11 0.75 0.42 0.049 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H10O2) 1. BD ( 1) C 1 - C 2 1.98758 -0.73850 135(v),156(v),146(g),60(v) 148(g),154(v),127(v),50(r) 2. BD ( 1) C 1 - O 17 1.99252 -1.00212 51(v),149(v),153(v) 3. BD ( 1) C 1 - O 18 1.99486 -1.18457 154(v),32(g),144(g) 4. BD ( 2) C 1 - O 18 1.99006 -0.45585 148(v),150(v),147(g) 5. BD ( 1) C 2 - C 4 1.97603 -0.69103 147(v),161(v),146(v),155(g) 149(g),77(v),150(g),144(g) 6. BD ( 1) C 2 - H 7 1.97537 -0.58019 145(v),155(v),146(v),32(v) 157(v) 7. BD ( 1) C 2 - H 11 1.96651 -0.58738 147(v),146(v),157(v),155(v) 59(v),156(v) 8. BD ( 1) C 3 - C 5 1.98718 -0.71441 161(v),77(v),126(v),158(g) 145(v),153(g) 9. BD ( 1) C 3 - H 9 1.98547 -0.60842 160(v),68(v),149(r),154(g) 10. BD ( 1) C 3 - H 12 1.98191 -0.60018 145(v),158(v) 11. BD ( 1) C 3 - O 17 1.98898 -0.92541 146(v),159(v),33(v),37(v) 36(v) 12. BD ( 1) C 4 - C 6 1.98456 -0.69571 160(v),42(v),149(v),68(v) 158(g),161(g),148(g),150(v) 157(g) 13. BD ( 1) C 4 - H 8 1.98099 -0.57844 162(v),144(v),150(v) 14. BD ( 1) C 4 - H 13 1.97850 -0.57448 158(v),150(v),144(v),149(v) 41(v),78(v) 15. BD ( 1) C 5 - C 6 1.98216 -0.69490 153(v),157(v),59(v),50(v) 155(g),151(g),154(v),159(g) 161(g) 16. BD ( 1) C 5 - H 10 1.97308 -0.57853 154(v),162(v) 17. BD ( 1) C 5 - H 14 1.97865 -0.57674 155(v),152(v),78(v),51(v) 18. BD ( 1) C 6 - H 15 1.97674 -0.57335 148(v),151(v),69(v) 19. BD ( 1) C 6 - H 16 1.97574 -0.57098 156(v),159(v),147(r),68(v) 20. CR ( 1) C 1 1.99927 -10.30678 154(v),42(v),145(g) 21. CR ( 1) C 2 1.99919 -10.18708 33(v),32(v) 22. CR ( 1) C 3 1.99917 -10.24616 145(v),154(g),70(v) 23. CR ( 1) C 4 1.99928 -10.18575 79(v),44(v) 24. CR ( 1) C 5 1.99925 -10.17979 53(v),79(v) 25. CR ( 1) C 6 1.99926 -10.17725 61(v),71(v),60(v) 26. CR ( 1) O 17 1.99971 -19.09406 33(v),51(v),35(v) 27. CR ( 1) O 18 1.99977 -18.97495 32(v),144(v) 28. LP ( 1) O 17 1.95746 -0.61864 144(v),146(v),152(v),33(v) 153(v),51(v),35(v),50(v) 151(v) 29. LP ( 2) O 17 1.80668 -0.38557 147(v),151(v),152(v),34(v) 52(v),159(r),39(v),153(v) 30. LP ( 1) O 18 1.97366 -0.74586 32(v),144(v),145(v) 31. LP ( 2) O 18 1.84962 -0.31615 145(v),144(v),33(v),35(v) 154(r),142(g) 32. RY*( 1) C 1 0.02076 0.62098 33. RY*( 2) C 1 0.01279 1.34142 34. RY*( 3) C 1 0.00638 1.53967 35. RY*( 4) C 1 0.00363 1.44387 36. RY*( 5) C 1 0.00301 1.09506 37. RY*( 6) C 1 0.00230 1.44442 38. RY*( 7) C 1 0.00102 1.43018 39. RY*( 8) C 1 0.00023 1.34795 40. RY*( 9) C 1 0.00005 1.87990 41. RY*( 1) C 2 0.00335 0.96044 42. RY*( 2) C 2 0.00256 0.86735 43. RY*( 3) C 2 0.00097 1.26120 44. RY*( 4) C 2 0.00051 1.29810 45. RY*( 5) C 2 0.00030 1.53983 46. RY*( 6) C 2 0.00011 1.84809 47. RY*( 7) C 2 0.00006 1.79973 48. RY*( 8) C 2 0.00004 2.02033 49. RY*( 9) C 2 0.00002 1.53032 50. RY*( 1) C 3 0.00406 1.13814 51. RY*( 2) C 3 0.00380 0.80099 52. RY*( 3) C 3 0.00207 1.57754 53. RY*( 4) C 3 0.00115 0.99756 54. RY*( 5) C 3 0.00107 1.62042 55. RY*( 6) C 3 0.00028 1.57272 56. RY*( 7) C 3 0.00027 1.82401 57. RY*( 8) C 3 0.00003 1.54708 58. RY*( 9) C 3 0.00003 1.71181 59. RY*( 1) C 4 0.00515 0.98178 60. RY*( 2) C 4 0.00241 0.85029 61. RY*( 3) C 4 0.00115 0.97475 62. RY*( 4) C 4 0.00065 1.49844 63. RY*( 5) C 4 0.00042 1.62686 64. RY*( 6) C 4 0.00014 1.74483 65. RY*( 7) C 4 0.00002 1.78090 66. RY*( 8) C 4 0.00003 1.87269 67. RY*( 9) C 4 0.00001 1.69919 68. RY*( 1) C 5 0.00445 0.98172 69. RY*( 2) C 5 0.00211 0.82233 70. RY*( 3) C 5 0.00126 0.97985 71. RY*( 4) C 5 0.00091 1.36182 72. RY*( 5) C 5 0.00030 1.64371 73. RY*( 6) C 5 0.00011 1.86072 74. RY*( 7) C 5 0.00009 1.73037 75. RY*( 8) C 5 0.00002 1.72245 76. RY*( 9) C 5 0.00001 1.90084 77. RY*( 1) C 6 0.00447 1.05517 78. RY*( 2) C 6 0.00179 1.08508 79. RY*( 3) C 6 0.00105 0.83791 80. RY*( 4) C 6 0.00057 1.48322 81. RY*( 5) C 6 0.00031 1.55316 82. RY*( 6) C 6 0.00017 1.80486 83. RY*( 7) C 6 0.00005 1.88650 84. RY*( 8) C 6 0.00002 1.74279 85. RY*( 9) C 6 0.00002 1.68805 86. RY*( 1) H 7 0.00243 0.48067 87. RY*( 2) H 7 0.00019 1.80832 88. RY*( 3) H 7 0.00011 1.83245 89. RY*( 4) H 7 0.00004 2.21728 90. RY*( 1) H 8 0.00230 0.49679 91. RY*( 2) H 8 0.00017 1.86272 92. RY*( 3) H 8 0.00014 1.77575 93. RY*( 4) H 8 0.00004 2.21663 94. RY*( 1) H 9 0.00279 0.52404 95. RY*( 2) H 9 0.00022 1.83146 96. RY*( 3) H 9 0.00015 1.84565 97. RY*( 4) H 9 0.00002 2.13863 98. RY*( 1) H 10 0.00222 0.49968 99. RY*( 2) H 10 0.00018 1.88060 100. RY*( 3) H 10 0.00015 1.76566 101. RY*( 4) H 10 0.00004 2.20903 102. RY*( 1) H 11 0.00160 0.53484 103. RY*( 2) H 11 0.00020 1.84725 104. RY*( 3) H 11 0.00019 1.80795 105. RY*( 4) H 11 0.00004 2.20364 106. RY*( 1) H 12 0.00148 0.44356 107. RY*( 2) H 12 0.00020 1.83664 108. RY*( 3) H 12 0.00010 1.82679 109. RY*( 4) H 12 0.00003 2.12674 110. RY*( 1) H 13 0.00189 0.50059 111. RY*( 2) H 13 0.00019 1.83915 112. RY*( 3) H 13 0.00013 1.79021 113. RY*( 4) H 13 0.00004 2.21887 114. RY*( 1) H 14 0.00246 0.48810 115. RY*( 2) H 14 0.00018 1.86641 116. RY*( 3) H 14 0.00011 1.77541 117. RY*( 4) H 14 0.00004 2.22046 118. RY*( 1) H 15 0.00183 0.48664 119. RY*( 2) H 15 0.00019 1.83369 120. RY*( 3) H 15 0.00013 1.80084 121. RY*( 4) H 15 0.00004 2.22931 122. RY*( 1) H 16 0.00233 0.54005 123. RY*( 2) H 16 0.00018 1.84027 124. RY*( 3) H 16 0.00012 1.77464 125. RY*( 4) H 16 0.00004 2.24300 126. RY*( 1) O 17 0.00235 1.40927 127. RY*( 2) O 17 0.00214 1.35374 128. RY*( 3) O 17 0.00139 2.05038 129. RY*( 4) O 17 0.00033 2.30263 130. RY*( 5) O 17 0.00016 2.86451 131. RY*( 6) O 17 0.00008 2.40666 132. RY*( 7) O 17 0.00003 3.03403 133. RY*( 8) O 17 0.00001 2.80335 134. RY*( 9) O 17 0.00001 2.83939 135. RY*( 1) O 18 0.00218 1.27665 136. RY*( 2) O 18 0.00065 1.23005 137. RY*( 3) O 18 0.00033 2.14586 138. RY*( 4) O 18 0.00014 1.18542 139. RY*( 5) O 18 0.00004 3.23262 140. RY*( 6) O 18 0.00000 2.90672 141. RY*( 7) O 18 0.00000 2.84205 142. RY*( 8) O 18 0.00000 3.00705 143. RY*( 9) O 18 0.00000 2.93231 144. BD*( 1) C 1 - C 2 0.06567 0.47424 145. BD*( 1) C 1 - O 17 0.10749 0.44956 148(v),154(g),144(g),33(g) 149(v),152(v),131(g),38(g) 128(g),35(g) 146. BD*( 1) C 1 - O 18 0.01898 0.72316 147. BD*( 2) C 1 - O 18 0.19402 0.10033 34(g),136(g),148(v),150(v) 39(g) 148. BD*( 1) C 2 - C 4 0.01647 0.45169 149. BD*( 1) C 2 - H 7 0.00947 0.55667 150. BD*( 1) C 2 - H 11 0.01231 0.52257 151. BD*( 1) C 3 - C 5 0.02392 0.47024 152. BD*( 1) C 3 - H 9 0.02362 0.51774 153. BD*( 1) C 3 - H 12 0.01349 0.55406 154. BD*( 1) C 3 - O 17 0.02935 0.36204 155. BD*( 1) C 4 - C 6 0.01551 0.47395 156. BD*( 1) C 4 - H 8 0.01428 0.53232 157. BD*( 1) C 4 - H 13 0.01103 0.54635 158. BD*( 1) C 5 - C 6 0.01694 0.47515 159. BD*( 1) C 5 - H 10 0.01359 0.52779 160. BD*( 1) C 5 - H 14 0.01358 0.54228 161. BD*( 1) C 6 - H 15 0.01138 0.54817 162. BD*( 1) C 6 - H 16 0.01633 0.53825 ------------------------------- Total Lewis 61.23925 ( 98.7730%) Valence non-Lewis 0.62743 ( 1.0120%) Rydberg non-Lewis 0.13332 ( 0.2150%) ------------------------------- Total unit 1 62.00000 (100.0000%) Charge unit 1 0.00000 Leave Link 607 at Wed Oct 9 13:18:31 2024, MaxMem= 104857600 cpu: 4.6 elap: 0.3 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-MN445\FOpt\RwB97XD\CC-pVDZ\C6H10O2\JOAQBF\09-Oct-2024\0\\#p o pt freq wb97xd/cc-pvdz geom=connectivity pop=NBORead\\E-COPROLACTONA\\ 0,1\C,0.0211089881,-0.0082708199,-0.0099452627\C,-0.0121698616,-0.0102 358095,1.5109442042\C,2.4224216077,-0.0021308953,0.1687146636\C,0.6431 065482,-1.2474971784,2.181699697\C,2.7242295294,-1.4087337162,0.678949 0125\C,1.4881426413,-2.1143957142,1.2439121095\H,-1.0732909765,0.06052 84253,1.7762556488\H,1.2584358599,-0.9190862368,3.0354117853\H,2.35629 63535,0.7143010052,1.0035257065\H,3.5052359514,-1.3231196645,1.4534680 749\H,0.4630170728,0.9195988698,1.8616050892\H,3.2179644326,0.35303844 78,-0.4988699707\H,-0.1541796873,-1.8773191188,2.6028883574\H,3.146897 8867,-2.0171095648,-0.1354503166\H,1.8043310661,-3.0246006501,1.776337 7613\H,0.8541101244,-2.4588760952,0.409449439\O,1.233645827,0.04315865 49,-0.6169983452\O,-0.9647174438,-0.0296280693,-0.6962945241\\Version= ES64L-G16RevC.01\State=1-A\HF=-385.0192934\RMSD=7.224e-09\RMSF=1.029e- 05\Dipole=1.1694503,-0.2067902,1.2854637\Quadrupole=-0.5809951,2.28661 25,-1.7056174,1.2624486,-3.7845671,1.3874152\PG=C01 [X(C6H10O2)]\\@ The archive entry for this job was punched. CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND Leave Link 9999 at Wed Oct 9 13:18:32 2024, MaxMem= 104857600 cpu: 3.9 elap: 0.5 Job cpu time: 0 days 1 hours 1 minutes 15.7 seconds. Elapsed time: 0 days 0 hours 3 minutes 55.2 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 9 13:18:32 2024. (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe) Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/CC-pVDZ Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,11=2,14=-4,25=1,30=1,70=2,71=2,74=-58,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,8=2,9=2,10=2,28=1,40=2/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Wed Oct 9 13:18:32 2024, MaxMem= 104857600 cpu: 0.5 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l101.exe) Structure from the checkpoint file: "caprolactona.chk" -------------- E-COPROLACTONA -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0211089881,-0.0082708199,-0.0099452627 C,0,-0.0121698616,-0.0102358095,1.5109442042 C,0,2.4224216077,-0.0021308953,0.1687146636 C,0,0.6431065482,-1.2474971784,2.181699697 C,0,2.7242295294,-1.4087337162,0.6789490125 C,0,1.4881426413,-2.1143957142,1.2439121095 H,0,-1.0732909765,0.0605284253,1.7762556488 H,0,1.2584358599,-0.9190862368,3.0354117853 H,0,2.3562963535,0.7143010052,1.0035257065 H,0,3.5052359514,-1.3231196645,1.4534680749 H,0,0.4630170728,0.9195988698,1.8616050892 H,0,3.2179644326,0.3530384478,-0.4988699707 H,0,-0.1541796873,-1.8773191188,2.6028883574 H,0,3.1468978867,-2.0171095648,-0.1354503166 H,0,1.8043310661,-3.0246006501,1.7763377613 H,0,0.8541101244,-2.4588760952,0.409449439 O,0,1.233645827,0.0431586549,-0.6169983452 O,0,-0.9647174438,-0.0296280693,-0.6962945241 Recover connectivity data from disk. ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 18 NQM= 18 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 IAtWgt= 1 1 1 1 1 1 16 16 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 NucSpn= 1 1 1 1 1 1 0 0 AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 Leave Link 101 at Wed Oct 9 13:18:32 2024, MaxMem= 104857600 cpu: 1.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5213 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.357 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.2014 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.5525 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0961 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.1015 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.5264 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1021 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.0976 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.4257 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.5314 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.1024 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0999 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5314 calculate D2E/DX2 analytically ! ! R15 R(5,10) 1.1033 calculate D2E/DX2 analytically ! ! R16 R(5,14) 1.1009 calculate D2E/DX2 analytically ! ! R17 R(6,15) 1.1009 calculate D2E/DX2 analytically ! ! R18 R(6,16) 1.1032 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 117.8296 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 123.5852 calculate D2E/DX2 analytically ! ! A3 A(17,1,18) 118.5756 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 115.0718 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 105.2537 calculate D2E/DX2 analytically ! ! A6 A(1,2,11) 107.9229 calculate D2E/DX2 analytically ! ! A7 A(4,2,7) 110.8242 calculate D2E/DX2 analytically ! ! A8 A(4,2,11) 110.6784 calculate D2E/DX2 analytically ! ! A9 A(7,2,11) 106.6233 calculate D2E/DX2 analytically ! ! A10 A(5,3,9) 110.9595 calculate D2E/DX2 analytically ! ! A11 A(5,3,12) 110.9891 calculate D2E/DX2 analytically ! ! A12 A(5,3,17) 112.2321 calculate D2E/DX2 analytically ! ! A13 A(9,3,12) 107.0891 calculate D2E/DX2 analytically ! ! A14 A(9,3,17) 110.2907 calculate D2E/DX2 analytically ! ! A15 A(12,3,17) 105.0039 calculate D2E/DX2 analytically ! ! A16 A(2,4,6) 114.8026 calculate D2E/DX2 analytically ! ! A17 A(2,4,8) 109.4369 calculate D2E/DX2 analytically ! ! A18 A(2,4,13) 108.4124 calculate D2E/DX2 analytically ! ! A19 A(6,4,8) 109.5647 calculate D2E/DX2 analytically ! ! A20 A(6,4,13) 108.0805 calculate D2E/DX2 analytically ! ! A21 A(8,4,13) 106.1792 calculate D2E/DX2 analytically ! ! A22 A(3,5,6) 112.8525 calculate D2E/DX2 analytically ! ! A23 A(3,5,10) 107.6454 calculate D2E/DX2 analytically ! ! A24 A(3,5,14) 109.747 calculate D2E/DX2 analytically ! ! A25 A(6,5,10) 110.3756 calculate D2E/DX2 analytically ! ! A26 A(6,5,14) 109.1575 calculate D2E/DX2 analytically ! ! A27 A(10,5,14) 106.8833 calculate D2E/DX2 analytically ! ! A28 A(4,6,5) 114.2355 calculate D2E/DX2 analytically ! ! A29 A(4,6,15) 109.2911 calculate D2E/DX2 analytically ! ! A30 A(4,6,16) 108.8351 calculate D2E/DX2 analytically ! ! A31 A(5,6,15) 109.1226 calculate D2E/DX2 analytically ! ! A32 A(5,6,16) 109.1926 calculate D2E/DX2 analytically ! ! A33 A(15,6,16) 105.8266 calculate D2E/DX2 analytically ! ! A34 A(1,17,3) 119.823 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,4) -63.9717 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,7) 173.7256 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,11) 60.1568 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,4) 117.1735 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,7) -5.1292 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,11) -118.6979 calculate D2E/DX2 analytically ! ! D7 D(2,1,17,3) 4.4105 calculate D2E/DX2 analytically ! ! D8 D(18,1,17,3) -176.6759 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,6) 12.9402 calculate D2E/DX2 analytically ! ! D10 D(1,2,4,8) 136.6004 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,13) -108.002 calculate D2E/DX2 analytically ! ! D12 D(7,2,4,6) 132.1954 calculate D2E/DX2 analytically ! ! D13 D(7,2,4,8) -104.1444 calculate D2E/DX2 analytically ! ! D14 D(7,2,4,13) 11.2532 calculate D2E/DX2 analytically ! ! D15 D(11,2,4,6) -109.7245 calculate D2E/DX2 analytically ! ! D16 D(11,2,4,8) 13.9357 calculate D2E/DX2 analytically ! ! D17 D(11,2,4,13) 129.3333 calculate D2E/DX2 analytically ! ! D18 D(9,3,5,6) 78.7928 calculate D2E/DX2 analytically ! ! D19 D(9,3,5,10) -43.2492 calculate D2E/DX2 analytically ! ! D20 D(9,3,5,14) -159.225 calculate D2E/DX2 analytically ! ! D21 D(12,3,5,6) -162.2602 calculate D2E/DX2 analytically ! ! D22 D(12,3,5,10) 75.6978 calculate D2E/DX2 analytically ! ! D23 D(12,3,5,14) -40.278 calculate D2E/DX2 analytically ! ! D24 D(17,3,5,6) -45.1075 calculate D2E/DX2 analytically ! ! D25 D(17,3,5,10) -167.1494 calculate D2E/DX2 analytically ! ! D26 D(17,3,5,14) 76.8748 calculate D2E/DX2 analytically ! ! D27 D(5,3,17,1) 75.877 calculate D2E/DX2 analytically ! ! D28 D(9,3,17,1) -48.3952 calculate D2E/DX2 analytically ! ! D29 D(12,3,17,1) -163.448 calculate D2E/DX2 analytically ! ! D30 D(2,4,6,5) 64.3629 calculate D2E/DX2 analytically ! ! D31 D(2,4,6,15) -173.0766 calculate D2E/DX2 analytically ! ! D32 D(2,4,6,16) -57.9452 calculate D2E/DX2 analytically ! ! D33 D(8,4,6,5) -59.2292 calculate D2E/DX2 analytically ! ! D34 D(8,4,6,15) 63.3313 calculate D2E/DX2 analytically ! ! D35 D(8,4,6,16) 178.4627 calculate D2E/DX2 analytically ! ! D36 D(13,4,6,5) -174.513 calculate D2E/DX2 analytically ! ! D37 D(13,4,6,15) -51.9525 calculate D2E/DX2 analytically ! ! D38 D(13,4,6,16) 63.1789 calculate D2E/DX2 analytically ! ! D39 D(3,5,6,4) -45.832 calculate D2E/DX2 analytically ! ! D40 D(3,5,6,15) -168.4843 calculate D2E/DX2 analytically ! ! D41 D(3,5,6,16) 76.2805 calculate D2E/DX2 analytically ! ! D42 D(10,5,6,4) 74.6607 calculate D2E/DX2 analytically ! ! D43 D(10,5,6,15) -47.9916 calculate D2E/DX2 analytically ! ! D44 D(10,5,6,16) -163.2268 calculate D2E/DX2 analytically ! ! D45 D(14,5,6,4) -168.1455 calculate D2E/DX2 analytically ! ! D46 D(14,5,6,15) 69.2021 calculate D2E/DX2 analytically ! ! D47 D(14,5,6,16) -46.033 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 9 13:18:32 2024, MaxMem= 104857600 cpu: 0.2 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021109 -0.008271 -0.009945 2 6 0 -0.012170 -0.010236 1.510944 3 6 0 2.422422 -0.002131 0.168715 4 6 0 0.643107 -1.247497 2.181700 5 6 0 2.724230 -1.408734 0.678949 6 6 0 1.488143 -2.114396 1.243912 7 1 0 -1.073291 0.060528 1.776256 8 1 0 1.258436 -0.919086 3.035412 9 1 0 2.356296 0.714301 1.003526 10 1 0 3.505236 -1.323120 1.453468 11 1 0 0.463017 0.919599 1.861605 12 1 0 3.217964 0.353038 -0.498870 13 1 0 -0.154180 -1.877319 2.602888 14 1 0 3.146898 -2.017110 -0.135450 15 1 0 1.804331 -3.024601 1.776338 16 1 0 0.854110 -2.458876 0.409449 17 8 0 1.233646 0.043159 -0.616998 18 8 0 -0.964717 -0.029628 -0.696295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521255 0.000000 3 C 2.407958 2.780087 0.000000 4 C 2.593428 1.552455 2.961251 0.000000 5 C 3.121335 3.183692 1.526420 2.572028 0.000000 6 C 2.856590 2.598025 2.547664 1.531354 1.531357 7 H 2.095939 1.096073 3.848132 2.195754 4.217105 8 H 3.410977 2.182762 3.227014 1.102410 2.818017 9 H 2.646192 2.528252 1.102069 2.858630 2.178991 10 H 4.001193 3.754878 2.137309 2.954289 1.103259 11 H 2.135164 1.101525 2.748587 2.197999 3.454402 12 H 3.254148 3.821660 1.097590 4.046858 2.175976 13 H 3.217292 2.167604 4.010038 1.099882 3.493759 14 H 3.717760 4.088749 2.162758 3.497207 1.100916 15 H 3.933057 3.529377 3.478766 2.161217 2.159051 16 H 2.622070 2.821271 2.924577 2.157043 2.161660 17 O 1.356983 2.466383 1.425687 3.138031 2.451390 18 O 1.201410 2.404085 3.495956 3.514421 4.171517 6 7 8 9 10 6 C 0.000000 7 H 3.402150 0.000000 8 H 2.165872 2.825256 0.000000 9 H 2.968670 3.575835 2.828748 0.000000 10 H 2.176855 4.793911 2.777391 2.381931 0.000000 11 H 3.261526 1.762251 2.321912 2.088769 3.801507 12 H 3.481064 4.865864 4.236650 1.769230 2.589142 13 H 2.144818 2.298552 1.760900 3.946764 3.875516 14 H 2.159531 5.077518 3.850495 3.063155 1.770506 15 H 1.100875 4.218854 2.513257 3.857627 2.427418 16 H 1.103174 3.454046 3.070848 3.560694 3.067309 17 O 2.860559 3.324143 3.777119 2.082516 3.363580 18 O 3.758614 2.476574 4.433867 3.804202 5.125923 11 12 13 14 15 11 H 0.000000 12 H 3.671862 0.000000 13 H 2.958578 5.095759 0.000000 14 H 4.451483 2.398901 4.291288 0.000000 15 H 4.166906 4.310844 2.415617 2.544103 0.000000 16 H 3.698081 3.784140 2.483149 2.397697 1.758223 17 O 2.739615 2.011840 3.997745 2.852565 3.932542 18 O 3.079336 4.204787 3.867240 4.601088 4.769843 16 17 18 16 H 0.000000 17 O 2.730901 0.000000 18 O 3.229868 2.200997 0.000000 Stoichiometry C6H10O2 Framework group C1[X(C6H10O2)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.02D-15 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 1.288404 -0.138346 -0.042250 2 6 0 0.740879 1.043904 0.743064 3 6 0 -0.702250 -1.328297 0.605494 4 6 0 -0.610608 1.607246 0.227073 5 6 0 -1.788131 -0.636399 -0.214323 6 6 0 -1.336424 0.712377 -0.781612 7 1 0 1.524793 1.808584 0.697035 8 1 0 -1.273890 1.811490 1.083607 9 1 0 -0.632087 -0.891757 1.614983 10 1 0 -2.666903 -0.503307 0.439302 11 1 0 0.658181 0.740538 1.798758 12 1 0 -0.924230 -2.395913 0.730482 13 1 0 -0.421552 2.578776 -0.252642 14 1 0 -2.101935 -1.289956 -1.042819 15 1 0 -2.212302 1.248112 -1.178792 16 1 0 -0.672838 0.538520 -1.645568 17 8 0 0.568451 -1.288591 -0.039740 18 8 0 2.327992 -0.112409 -0.643889 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0289752 2.0163727 1.4944644 Leave Link 202 at Wed Oct 9 13:18:32 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 16 primitive shells out of 226 were deleted. There are 170 symmetry adapted cartesian basis functions of A symmetry. There are 162 symmetry adapted basis functions of A symmetry. 162 basis functions, 334 primitive gaussians, 170 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 400.1191827554 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 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. R6Disp: Grimme-D2 Dispersion energy= -0.0114010222 Hartrees. Nuclear repulsion after empirical dispersion term = 400.1077817333 Hartrees. Leave Link 301 at Wed Oct 9 13:18:32 2024, MaxMem= 104857600 cpu: 0.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 162 RedAO= T EigKep= 2.35D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 18 MxSgA2= 18. Leave Link 302 at Wed Oct 9 13:18:33 2024, MaxMem= 104857600 cpu: 2.9 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 9 13:18:33 2024, MaxMem= 104857600 cpu: 0.5 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) Initial guess from the checkpoint file: "caprolactona.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Oct 9 13:18:33 2024, MaxMem= 104857600 cpu: 1.8 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104794682 LenY= 104765341 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -385.019293398282 DIIS: error= 1.19D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -385.019293398282 IErMin= 1 ErrMin= 1.19D-08 ErrMax= 1.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-14 BMatP= 1.63D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=2.09D-09 MaxDP=6.04D-08 OVMax= 2.17D-07 SCF Done: E(RwB97XD) = -385.019293398 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0067 KE= 3.824550707525D+02 PE=-1.698271206706D+03 EE= 5.306890608223D+02 Leave Link 502 at Wed Oct 9 13:18:34 2024, MaxMem= 104857600 cpu: 26.3 elap: 1.7 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 162 NOA= 31 NOB= 31 NVA= 131 NVB= 131 Leave Link 801 at Wed Oct 9 13:18:35 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1101.exe) Using compressed storage, NAtomX= 18. Will process 19 centers per pass. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Wed Oct 9 13:18:35 2024, MaxMem= 104857600 cpu: 2.4 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Oct 9 13:18:35 2024, MaxMem= 104857600 cpu: 0.4 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 18. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 104855610. G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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. Leave Link 1110 at Wed Oct 9 13:18:58 2024, MaxMem= 104857600 cpu: 370.2 elap: 23.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5330 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 104857600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 54 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 54 NMatS0= 54 NMatT0= 0 NMatD0= 54 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.12D-15 1.75D-09 XBig12= 2.81D+01 1.98D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.12D-15 1.75D-09 XBig12= 2.45D+00 3.84D-01. 54 vectors produced by pass 2 Test12= 7.12D-15 1.75D-09 XBig12= 8.17D-02 7.24D-02. 54 vectors produced by pass 3 Test12= 7.12D-15 1.75D-09 XBig12= 1.10D-03 7.49D-03. 54 vectors produced by pass 4 Test12= 7.12D-15 1.75D-09 XBig12= 8.32D-06 3.62D-04. 54 vectors produced by pass 5 Test12= 7.12D-15 1.75D-09 XBig12= 3.84D-08 1.79D-05. 33 vectors produced by pass 6 Test12= 7.12D-15 1.75D-09 XBig12= 1.77D-10 1.39D-06. 5 vectors produced by pass 7 Test12= 7.12D-15 1.75D-09 XBig12= 6.99D-13 7.63D-08. 3 vectors produced by pass 8 Test12= 7.12D-15 1.75D-09 XBig12= 2.83D-15 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 365 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.40 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. Leave Link 1002 at Wed Oct 9 13:19:36 2024, MaxMem= 104857600 cpu: 590.6 elap: 36.9 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.29948 -19.23704 -10.41980 -10.36116 -10.31513 Alpha occ. eigenvalues -- -10.31479 -10.31012 -10.30847 -1.19998 -1.11540 Alpha occ. eigenvalues -- -0.92422 -0.87689 -0.80940 -0.76035 -0.68226 Alpha occ. eigenvalues -- -0.64865 -0.60006 -0.58759 -0.56316 -0.52834 Alpha occ. eigenvalues -- -0.52190 -0.50636 -0.49933 -0.49095 -0.46338 Alpha occ. eigenvalues -- -0.43436 -0.42120 -0.41207 -0.41014 -0.37016 Alpha occ. eigenvalues -- -0.34212 Alpha virt. eigenvalues -- 0.09018 0.12082 0.14176 0.16646 0.17605 Alpha virt. eigenvalues -- 0.18267 0.20204 0.20685 0.21354 0.22031 Alpha virt. eigenvalues -- 0.23720 0.25498 0.26994 0.30794 0.31504 Alpha virt. eigenvalues -- 0.31640 0.36272 0.40834 0.44661 0.47217 Alpha virt. eigenvalues -- 0.50452 0.51608 0.53052 0.54927 0.55320 Alpha virt. eigenvalues -- 0.58042 0.60070 0.62294 0.66038 0.66227 Alpha virt. eigenvalues -- 0.67814 0.68527 0.70104 0.70197 0.71815 Alpha virt. eigenvalues -- 0.72599 0.73275 0.74246 0.75325 0.75527 Alpha virt. eigenvalues -- 0.75996 0.77139 0.78513 0.80067 0.81526 Alpha virt. eigenvalues -- 0.85826 0.89583 0.92605 0.95336 0.99903 Alpha virt. eigenvalues -- 1.07666 1.09470 1.14209 1.16249 1.18719 Alpha virt. eigenvalues -- 1.21231 1.23161 1.24641 1.26617 1.29714 Alpha virt. eigenvalues -- 1.32500 1.33775 1.37431 1.40839 1.44114 Alpha virt. eigenvalues -- 1.44950 1.49073 1.53944 1.54578 1.58146 Alpha virt. eigenvalues -- 1.61706 1.63913 1.65344 1.67466 1.68555 Alpha virt. eigenvalues -- 1.70099 1.71128 1.72337 1.73416 1.74117 Alpha virt. eigenvalues -- 1.75334 1.76985 1.77565 1.80713 1.81966 Alpha virt. eigenvalues -- 1.82547 1.83958 1.86496 1.87953 1.91013 Alpha virt. eigenvalues -- 1.91739 1.94766 1.97918 2.01717 2.03108 Alpha virt. eigenvalues -- 2.05368 2.06829 2.10721 2.13501 2.16330 Alpha virt. eigenvalues -- 2.17158 2.21683 2.22082 2.25470 2.29465 Alpha virt. eigenvalues -- 2.31501 2.32190 2.36861 2.39023 2.42177 Alpha virt. eigenvalues -- 2.45927 2.50319 2.51594 2.54082 2.57923 Alpha virt. eigenvalues -- 2.60305 2.63588 2.66196 2.70833 2.74214 Alpha virt. eigenvalues -- 2.75890 2.80291 2.85124 2.94441 3.10381 Alpha virt. eigenvalues -- 3.14555 3.21152 3.23826 3.45922 3.57903 Alpha virt. eigenvalues -- 3.63541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.462985 0.334838 -0.065259 -0.036663 -0.004299 -0.003086 2 C 0.334838 4.892543 0.012070 0.386878 -0.007004 -0.060592 3 C -0.065259 0.012070 4.541340 -0.008268 0.417692 -0.053116 4 C -0.036663 0.386878 -0.008268 4.628059 -0.059146 0.437733 5 C -0.004299 -0.007004 0.417692 -0.059146 4.688998 0.417150 6 C -0.003086 -0.060592 -0.053116 0.437733 0.417150 4.662617 7 H -0.010545 0.368891 0.000129 -0.014251 -0.000151 0.003330 8 H 0.003058 -0.021791 -0.002556 0.382295 -0.002969 -0.032242 9 H -0.014318 0.011369 0.379114 0.000699 -0.035818 -0.007534 10 H 0.000784 -0.001774 -0.020705 -0.003220 0.368690 -0.023158 11 H -0.011026 0.356940 -0.000836 -0.017618 0.000259 0.001786 12 H 0.003655 -0.000606 0.396698 -0.000094 -0.021734 0.006101 13 H -0.000282 -0.022139 0.000087 0.381655 0.006216 -0.011833 14 H -0.001050 0.000585 -0.020668 0.005611 0.374718 -0.017941 15 H -0.000773 0.007702 0.006412 -0.014925 -0.018071 0.379674 16 H 0.013509 -0.014957 -0.009096 -0.022373 -0.019222 0.380834 17 O 0.366127 -0.081744 0.314174 -0.001650 -0.049842 0.007007 18 O 0.786661 -0.082318 0.001741 0.002294 0.000092 -0.001403 7 8 9 10 11 12 1 C -0.010545 0.003058 -0.014318 0.000784 -0.011026 0.003655 2 C 0.368891 -0.021791 0.011369 -0.001774 0.356940 -0.000606 3 C 0.000129 -0.002556 0.379114 -0.020705 -0.000836 0.396698 4 C -0.014251 0.382295 0.000699 -0.003220 -0.017618 -0.000094 5 C -0.000151 -0.002969 -0.035818 0.368690 0.000259 -0.021734 6 C 0.003330 -0.032242 -0.007534 -0.023158 0.001786 0.006101 7 H 0.622591 0.004045 0.000245 -0.000014 -0.025769 -0.000014 8 H 0.004045 0.681491 0.000498 0.004299 -0.017541 -0.000091 9 H 0.000245 0.000498 0.692585 -0.006348 -0.000632 -0.034305 10 H -0.000014 0.004299 -0.006348 0.675244 -0.000017 0.001911 11 H -0.025769 -0.017541 -0.000632 -0.000017 0.647734 0.000396 12 H -0.000014 -0.000091 -0.034305 0.001911 0.000396 0.622322 13 H -0.016880 -0.033776 -0.000002 -0.000044 0.006770 0.000012 14 H 0.000037 0.000087 0.008612 -0.031116 -0.000094 -0.012230 15 H -0.000126 -0.005645 -0.000034 -0.010678 -0.000321 -0.000191 16 H 0.000235 0.008209 -0.000216 0.007697 0.000007 -0.000050 17 O 0.004193 -0.000100 -0.029151 0.003241 -0.000166 -0.017728 18 O 0.006429 -0.000130 0.000045 -0.000004 0.001556 -0.000176 13 14 15 16 17 18 1 C -0.000282 -0.001050 -0.000773 0.013509 0.366127 0.786661 2 C -0.022139 0.000585 0.007702 -0.014957 -0.081744 -0.082318 3 C 0.000087 -0.020668 0.006412 -0.009096 0.314174 0.001741 4 C 0.381655 0.005611 -0.014925 -0.022373 -0.001650 0.002294 5 C 0.006216 0.374718 -0.018071 -0.019222 -0.049842 0.000092 6 C -0.011833 -0.017941 0.379674 0.380834 0.007007 -0.001403 7 H -0.016880 0.000037 -0.000126 0.000235 0.004193 0.006429 8 H -0.033776 0.000087 -0.005645 0.008209 -0.000100 -0.000130 9 H -0.000002 0.008612 -0.000034 -0.000216 -0.029151 0.000045 10 H -0.000044 -0.031116 -0.010678 0.007697 0.003241 -0.000004 11 H 0.006770 -0.000094 -0.000321 0.000007 -0.000166 0.001556 12 H 0.000012 -0.012230 -0.000191 -0.000050 -0.017728 -0.000176 13 H 0.651966 -0.000345 -0.006295 -0.004071 -0.000221 0.000159 14 H -0.000345 0.656127 -0.000535 -0.008652 0.001025 -0.000010 15 H -0.006295 -0.000535 0.658829 -0.030667 0.000285 -0.000015 16 H -0.004071 -0.008652 -0.030667 0.640505 -0.000526 0.000145 17 O -0.000221 0.001025 0.000285 -0.000526 7.805340 -0.063476 18 O 0.000159 -0.000010 -0.000015 0.000145 -0.063476 7.576061 Mulliken charges: 1 1 C 0.175684 2 C -0.078890 3 C 0.111046 4 C -0.047017 5 C -0.055558 6 C -0.085327 7 H 0.057623 8 H 0.032859 9 H 0.035191 10 H 0.035211 11 H 0.058572 12 H 0.056123 13 H 0.049022 14 H 0.045838 15 H 0.035372 16 H 0.058689 17 O -0.256788 18 O -0.227650 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.175684 2 C 0.037305 3 C 0.202360 4 C 0.034864 5 C 0.025491 6 C 0.008734 17 O -0.256788 18 O -0.227650 APT charges: 1 1 C 1.141399 2 C -0.059073 3 C 0.481941 4 C 0.115340 5 C 0.054334 6 C 0.084343 7 H 0.010053 8 H -0.039334 9 H -0.047959 10 H -0.032439 11 H -0.001134 12 H -0.021259 13 H -0.031983 14 H -0.030441 15 H -0.031695 16 H -0.024486 17 O -0.819944 18 O -0.747663 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.141399 2 C -0.050153 3 C 0.412723 4 C 0.044023 5 C -0.008546 6 C 0.028162 17 O -0.819944 18 O -0.747663 Electronic spatial extent (au): = 893.4129 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8593 Y= 1.0343 Z= 1.9552 Tot= 4.4483 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.7412 YY= -46.8512 ZZ= -47.1493 XY= 2.8208 XZ= 3.2721 YZ= -1.1334 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1606 YY= 2.7294 ZZ= 2.4312 XY= 2.8208 XZ= 3.2721 YZ= -1.1334 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.8605 YYY= -4.6711 ZZZ= -0.4189 XYY= -0.0056 XXY= 0.0782 XXZ= 7.0302 XZZ= 0.9322 YZZ= -2.0426 YYZ= 0.4113 XYZ= 0.0702 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -622.9529 YYYY= -381.7516 ZZZZ= -164.3204 XXXY= -1.3060 XXXZ= 12.7920 YYYX= 8.7038 YYYZ= -5.5180 ZZZX= -4.2585 ZZZY= 0.6216 XXYY= -159.1700 XXZZ= -126.3223 YYZZ= -93.9511 XXYZ= -0.9098 YYXZ= -0.4545 ZZXY= -0.1906 N-N= 4.001077817333D+02 E-N=-1.698271206801D+03 KE= 3.824550707525D+02 Exact polarizability: 73.807 4.078 66.442 -2.366 -0.265 58.964 Approx polarizability: 79.966 3.872 70.425 -7.002 0.028 68.836 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Oct 9 13:19:36 2024, MaxMem= 104857600 cpu: 1.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) ******************************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 /E2PERT / : Analyze NBO Fock matrix /BOAO / : Print the AO bond-order matrix /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: E-COPROLACTONA Storage needed: 79884 in NPA, 105800 in NBO ( 104855800 available) Spinless AO bond-order matrix: AO 1 2 3 4 5 6 7 8 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 2.0584 -0.1027 -0.1199 -0.0053 -0.0123 -0.0018 0.0431 -0.0281 2. C 1 (S) -0.1027 0.3568 0.2193 0.0122 0.0250 0.0032 -0.0746 0.0400 3. C 1 (S) -0.1199 0.2193 0.1742 -0.0525 0.0440 0.0431 -0.0589 0.0295 4. C 1 (px) -0.0053 0.0122 -0.0525 0.4079 -0.0132 -0.0660 0.0477 -0.0138 5. C 1 (py) -0.0123 0.0250 0.0440 -0.0132 0.3778 0.0371 -0.0197 0.0690 6. C 1 (pz) -0.0018 0.0032 0.0431 -0.0660 0.0371 0.3548 0.0590 -0.0223 7. C 1 (px) 0.0431 -0.0746 -0.0589 0.0477 -0.0197 0.0590 0.0532 -0.0172 8. C 1 (py) -0.0281 0.0400 0.0295 -0.0138 0.0690 -0.0223 -0.0172 0.0604 9. C 1 (pz) -0.0314 0.0551 0.0355 0.0585 -0.0211 0.1166 0.0164 0.0020 10. C 1 (d5) 0.0019 -0.0063 -0.0019 -0.0026 0.0144 -0.0159 -0.0063 -0.0000 11. C 1 (d2) 0.0025 -0.0103 -0.0039 -0.0079 -0.0051 0.0133 0.0035 -0.0015 12. C 1 (d3) -0.0010 0.0033 0.0044 -0.0042 0.0035 0.0018 -0.0028 -0.0088 13. C 1 (d4) -0.0006 0.0035 -0.0039 0.0225 0.0031 -0.0031 0.0040 0.0039 14. C 1 (d1) -0.0010 0.0029 0.0002 -0.0137 -0.0147 -0.0087 -0.0002 0.0153 15. C 2 (S) 0.0132 -0.0249 -0.0057 0.0225 -0.0422 -0.0286 0.0047 0.0086 16. C 2 (S) -0.0269 0.0491 0.0508 -0.0450 0.0829 0.0572 -0.0146 0.0058 17. C 2 (S) 0.0156 -0.0117 -0.0016 -0.0733 0.1016 0.0700 0.0083 -0.0484 18. C 2 (px) -0.0233 0.0479 0.0687 -0.0191 0.0743 0.0648 -0.0130 0.0116 19. C 2 (py) 0.0590 -0.1356 -0.1224 0.0962 -0.1725 -0.1431 0.0377 -0.0101 20. C 2 (pz) 0.0394 -0.0941 -0.0638 0.0821 -0.1424 -0.0564 0.0097 -0.0030 21. C 2 (px) -0.0026 0.0138 0.0262 0.0169 0.0349 0.0166 -0.0095 -0.0080 22. C 2 (py) 0.0067 -0.0244 -0.0318 0.0664 -0.0862 -0.0807 0.0023 0.0094 23. C 2 (pz) 0.0061 -0.0242 -0.0136 0.0365 -0.0771 -0.0334 -0.0023 0.0116 24. C 2 (d5) 0.0010 -0.0011 -0.0011 -0.0004 0.0022 -0.0093 -0.0030 0.0009 25. C 2 (d2) 0.0027 -0.0046 -0.0042 -0.0030 -0.0069 0.0001 0.0010 -0.0026 26. C 2 (d3) -0.0061 0.0107 0.0087 -0.0084 0.0105 0.0022 -0.0028 0.0038 27. C 2 (d4) 0.0037 -0.0064 -0.0062 0.0096 -0.0018 -0.0078 0.0018 -0.0006 28. C 2 (d1) 0.0055 -0.0102 -0.0066 -0.0040 -0.0072 -0.0080 -0.0000 -0.0008 29. C 3 (S) -0.0033 0.0040 0.0180 -0.0074 -0.0063 0.0024 -0.0112 0.0010 30. C 3 (S) 0.0025 -0.0071 -0.0237 0.0254 0.0113 -0.0113 0.0101 -0.0025 31. C 3 (S) 0.0143 -0.0175 -0.0305 0.0149 0.0080 -0.0024 0.0118 -0.0014 32. C 3 (px) 0.0122 -0.0326 -0.0552 0.0385 0.0471 -0.0183 0.0019 0.0173 33. C 3 (py) 0.0077 -0.0255 -0.0626 0.0265 0.0181 -0.0027 0.0203 -0.0072 34. C 3 (pz) -0.0032 0.0037 -0.0001 -0.0211 -0.0165 -0.0165 -0.0101 -0.0184 35. C 3 (px) 0.0137 -0.0285 -0.0283 0.0175 0.0283 -0.0034 0.0049 0.0043 36. C 3 (py) 0.0186 -0.0297 -0.0370 0.0005 0.0051 0.0073 0.0124 -0.0037 37. C 3 (pz) -0.0005 0.0017 0.0048 -0.0154 -0.0154 -0.0129 -0.0080 -0.0040 38. C 3 (d5) 0.0005 -0.0013 -0.0025 0.0015 0.0033 -0.0046 0.0004 -0.0017 39. C 3 (d2) -0.0018 0.0044 0.0050 -0.0020 -0.0081 0.0036 -0.0005 -0.0018 40. C 3 (d3) 0.0008 -0.0024 -0.0017 0.0042 0.0054 0.0002 0.0006 -0.0019 41. C 3 (d4) 0.0020 -0.0053 -0.0067 0.0063 0.0044 0.0017 0.0026 0.0018 42. C 3 (d1) -0.0007 0.0038 0.0018 -0.0111 -0.0092 0.0003 -0.0015 0.0032 43. C 4 (S) -0.0024 0.0035 0.0132 -0.0047 0.0058 0.0039 -0.0063 0.0062 44. C 4 (S) 0.0051 -0.0094 -0.0289 0.0096 -0.0140 -0.0089 0.0159 -0.0085 45. C 4 (S) -0.0002 -0.0080 -0.0240 0.0508 -0.0277 -0.0126 0.0134 -0.0067 46. C 4 (px) 0.0087 -0.0222 -0.0393 0.0129 -0.0262 -0.0271 0.0051 -0.0172 47. C 4 (py) -0.0088 0.0252 0.0303 -0.0130 0.0200 0.0260 -0.0085 -0.0046 48. C 4 (pz) -0.0014 0.0054 0.0211 -0.0050 0.0042 -0.0025 0.0123 0.0160 49. C 4 (px) 0.0087 -0.0156 -0.0162 0.0117 -0.0211 -0.0098 0.0034 -0.0076 50. C 4 (py) -0.0003 0.0091 0.0146 -0.0319 0.0185 0.0246 -0.0016 -0.0021 51. C 4 (pz) 0.0003 0.0028 0.0077 0.0054 0.0069 -0.0002 0.0050 0.0054 52. C 4 (d5) 0.0010 -0.0025 0.0004 0.0027 -0.0028 -0.0016 -0.0002 0.0008 53. C 4 (d2) 0.0022 -0.0045 -0.0057 0.0029 -0.0065 -0.0049 0.0010 -0.0001 54. C 4 (d3) 0.0002 -0.0007 0.0013 -0.0003 0.0000 -0.0001 -0.0001 0.0005 55. C 4 (d4) 0.0008 -0.0017 -0.0019 -0.0004 -0.0005 -0.0024 0.0013 0.0007 56. C 4 (d1) 0.0013 -0.0035 -0.0038 0.0038 -0.0061 -0.0034 0.0011 -0.0002 57. C 5 (S) -0.0002 -0.0003 0.0030 -0.0035 0.0011 -0.0039 -0.0049 0.0001 58. C 5 (S) 0.0009 0.0016 -0.0050 0.0045 -0.0025 0.0105 0.0078 -0.0012 59. C 5 (S) -0.0113 0.0082 0.0043 0.0306 0.0027 0.0021 0.0033 -0.0052 60. C 5 (px) 0.0003 0.0014 -0.0102 0.0140 -0.0081 0.0183 0.0182 -0.0116 61. C 5 (py) -0.0007 0.0028 0.0062 -0.0044 0.0057 -0.0056 -0.0118 -0.0043 62. C 5 (pz) 0.0006 -0.0030 0.0195 0.0060 -0.0005 0.0081 -0.0053 -0.0037 63. C 5 (px) -0.0041 0.0019 0.0025 0.0150 0.0009 0.0069 0.0076 -0.0072 64. C 5 (py) -0.0090 0.0112 0.0037 0.0101 0.0101 -0.0056 -0.0057 -0.0055 65. C 5 (pz) -0.0005 -0.0028 0.0085 0.0039 0.0045 0.0074 0.0009 -0.0014 66. C 5 (d5) -0.0000 -0.0001 0.0005 -0.0013 0.0006 -0.0001 -0.0002 -0.0006 67. C 5 (d2) 0.0006 -0.0005 -0.0041 0.0005 -0.0001 0.0002 0.0023 -0.0007 68. C 5 (d3) 0.0001 -0.0008 -0.0032 0.0015 0.0005 -0.0010 0.0003 0.0003 69. C 5 (d4) 0.0000 -0.0011 -0.0007 0.0020 0.0016 -0.0004 -0.0003 0.0001 70. C 5 (d1) -0.0004 -0.0007 -0.0003 0.0015 -0.0009 -0.0008 -0.0006 -0.0003 71. C 6 (S) -0.0024 0.0030 0.0085 -0.0033 0.0066 0.0006 -0.0068 0.0008 72. C 6 (S) 0.0001 -0.0090 0.0055 0.0148 -0.0143 -0.0047 -0.0014 0.0000 73. C 6 (S) 0.0221 -0.0256 -0.0065 -0.0189 -0.0312 0.0171 0.0072 0.0025 74. C 6 (px) 0.0045 -0.0231 0.0174 0.0184 -0.0153 -0.0020 -0.0145 -0.0032 75. C 6 (py) 0.0043 -0.0090 -0.0245 0.0072 -0.0062 -0.0093 0.0082 0.0037 76. C 6 (pz) 0.0037 -0.0025 -0.0445 0.0044 -0.0155 -0.0129 0.0096 -0.0051 77. C 6 (px) 0.0091 -0.0149 0.0001 0.0043 -0.0089 0.0038 -0.0021 -0.0022 78. C 6 (py) -0.0029 -0.0009 -0.0090 0.0171 0.0015 -0.0091 0.0004 -0.0006 79. C 6 (pz) 0.0103 -0.0070 -0.0197 -0.0179 -0.0113 -0.0081 0.0029 -0.0003 80. C 6 (d5) 0.0003 -0.0007 0.0020 0.0007 -0.0001 0.0006 0.0001 0.0006 81. C 6 (d2) 0.0003 -0.0004 -0.0043 -0.0000 -0.0016 -0.0012 0.0016 -0.0006 82. C 6 (d3) -0.0000 0.0001 0.0004 0.0001 0.0013 0.0005 0.0001 0.0002 83. C 6 (d4) 0.0003 -0.0010 0.0003 -0.0005 -0.0004 -0.0017 -0.0006 0.0003 84. C 6 (d1) 0.0005 -0.0011 -0.0020 0.0016 0.0001 -0.0005 -0.0002 -0.0009 85. H 7 (S) 0.0083 -0.0312 -0.0098 0.0099 -0.0288 -0.0182 0.0094 0.0030 86. H 7 (S) 0.0116 -0.0324 -0.0190 -0.0145 -0.0314 -0.0040 0.0148 0.0107 87. H 7 (px) -0.0001 0.0013 0.0010 -0.0011 0.0017 0.0019 -0.0003 0.0006 88. H 7 (py) 0.0016 -0.0028 -0.0035 0.0011 -0.0057 -0.0038 0.0003 -0.0016 89. H 7 (pz) 0.0008 -0.0024 -0.0016 0.0022 -0.0042 -0.0014 0.0000 -0.0008 90. H 8 (S) -0.0068 0.0200 0.0370 -0.0155 0.0248 0.0182 0.0087 0.0154 91. H 8 (S) -0.0051 0.0130 0.0302 -0.0147 0.0222 0.0147 -0.0014 0.0069 92. H 8 (px) 0.0001 0.0000 -0.0005 0.0005 -0.0004 -0.0005 0.0009 0.0003 93. H 8 (py) -0.0007 0.0010 0.0008 0.0002 0.0002 0.0002 -0.0007 -0.0004 94. H 8 (pz) 0.0000 -0.0006 -0.0004 0.0003 -0.0002 -0.0004 -0.0005 -0.0003 95. H 9 (S) 0.0044 -0.0173 -0.0430 0.0125 0.0184 -0.0263 0.0062 -0.0212 96. H 9 (S) 0.0024 -0.0107 -0.0211 0.0146 0.0241 -0.0124 0.0054 -0.0115 97. H 9 (px) 0.0001 -0.0004 -0.0009 0.0017 0.0005 -0.0011 -0.0004 0.0004 98. H 9 (py) -0.0003 -0.0001 -0.0006 0.0021 0.0004 -0.0005 0.0001 0.0002 99. H 9 (pz) -0.0005 0.0012 0.0030 -0.0015 -0.0009 0.0015 -0.0008 0.0008 100. H10 (S) 0.0010 -0.0033 0.0194 -0.0029 0.0077 -0.0044 -0.0154 0.0065 101. H10 (S) 0.0009 -0.0043 0.0126 0.0010 0.0070 -0.0030 -0.0090 0.0041 102. H10 (px) 0.0006 -0.0006 0.0001 0.0002 0.0005 0.0007 0.0001 -0.0001 103. H10 (py) 0.0002 0.0000 0.0004 -0.0006 -0.0002 -0.0001 -0.0004 -0.0001 104. H10 (pz) 0.0000 -0.0001 0.0001 0.0006 -0.0000 0.0005 0.0002 -0.0003 105. H11 (S) 0.0085 -0.0308 -0.0116 0.0279 -0.0355 -0.0124 -0.0119 0.0034 106. H11 (S) 0.0096 -0.0204 -0.0151 0.0186 -0.0181 -0.0313 -0.0079 0.0048 107. H11 (px) -0.0005 0.0007 0.0019 -0.0022 0.0016 0.0026 -0.0003 0.0002 108. H11 (py) 0.0010 -0.0037 -0.0027 0.0028 -0.0051 -0.0026 0.0011 0.0003 109. H11 (pz) 0.0007 -0.0011 -0.0023 0.0016 -0.0020 -0.0038 0.0009 -0.0003 110. H12 (S) -0.0099 0.0318 0.0556 -0.0370 -0.0391 -0.0010 -0.0171 0.0048 111. H12 (S) -0.0005 0.0082 0.0211 -0.0290 -0.0222 0.0060 -0.0067 0.0037 112. H12 (px) -0.0004 0.0007 0.0001 -0.0001 0.0001 -0.0004 -0.0005 0.0001 113. H12 (py) -0.0004 0.0006 0.0012 0.0003 -0.0003 -0.0005 -0.0001 -0.0004 114. H12 (pz) 0.0001 -0.0005 -0.0010 0.0000 0.0004 -0.0002 0.0001 -0.0005 115. H13 (S) -0.0036 0.0126 -0.0032 -0.0031 0.0076 0.0159 -0.0046 -0.0171 116. H13 (S) -0.0051 0.0114 0.0044 0.0016 0.0081 0.0045 -0.0077 -0.0069 117. H13 (px) 0.0001 -0.0007 -0.0012 0.0005 -0.0012 -0.0008 0.0003 -0.0003 118. H13 (py) -0.0003 0.0005 0.0018 -0.0001 0.0004 0.0001 -0.0004 0.0011 119. H13 (pz) -0.0003 0.0006 0.0008 -0.0002 0.0001 0.0003 0.0003 -0.0001 120. H14 (S) 0.0016 -0.0027 -0.0242 0.0005 -0.0004 -0.0047 0.0113 0.0051 121. H14 (S) -0.0000 -0.0031 -0.0161 0.0043 0.0066 -0.0053 0.0064 -0.0013 122. H14 (px) 0.0002 0.0001 -0.0007 -0.0001 -0.0000 0.0006 0.0008 -0.0003 123. H14 (py) 0.0002 -0.0002 -0.0004 -0.0003 0.0004 0.0001 0.0002 0.0001 124. H14 (pz) -0.0000 0.0001 -0.0000 -0.0001 -0.0001 0.0002 0.0004 0.0003 125. H15 (S) -0.0010 0.0078 -0.0104 -0.0057 0.0057 -0.0020 0.0123 0.0045 126. H15 (S) 0.0034 0.0010 -0.0111 -0.0085 0.0012 0.0008 0.0092 0.0008 127. H15 (px) 0.0003 -0.0005 0.0004 0.0005 0.0001 0.0000 0.0002 0.0003 128. H15 (py) 0.0002 -0.0006 -0.0007 0.0002 -0.0006 -0.0003 -0.0001 -0.0000 129. H15 (pz) -0.0001 0.0002 -0.0017 0.0006 -0.0002 -0.0005 0.0007 -0.0000 130. H16 (S) -0.0018 -0.0111 0.0532 0.0078 0.0005 0.0053 -0.0190 0.0039 131. H16 (S) 0.0015 -0.0044 0.0254 -0.0049 0.0093 -0.0061 -0.0112 0.0037 132. H16 (px) -0.0002 0.0005 -0.0009 -0.0005 0.0004 -0.0006 -0.0001 0.0000 133. H16 (py) 0.0004 -0.0007 -0.0003 0.0004 -0.0003 0.0003 0.0003 0.0001 134. H16 (pz) 0.0001 -0.0010 0.0015 0.0010 -0.0008 -0.0010 -0.0010 -0.0000 135. O17 (S) 0.0081 -0.0097 0.0211 0.0193 0.0351 0.0014 -0.0172 0.0010 136. O17 (S) -0.0127 0.0151 -0.0234 -0.0387 -0.0751 -0.0038 0.0218 -0.0171 137. O17 (S) -0.0023 -0.0269 -0.0553 -0.0173 -0.0615 -0.0121 0.0435 -0.0028 138. O17 (px) -0.0338 0.0731 0.0773 -0.0429 -0.1588 0.0515 -0.0020 -0.0430 139. O17 (py) -0.0634 0.1418 0.0822 -0.1911 -0.2487 -0.0354 -0.0516 0.0587 140. O17 (pz) -0.0035 0.0052 -0.0048 0.0441 -0.0509 0.1065 0.0172 0.0250 141. O17 (px) -0.0171 0.0270 0.0292 -0.0007 -0.0639 0.0275 0.0052 -0.0155 142. O17 (py) -0.0326 0.0646 0.0299 -0.0968 -0.1486 -0.0283 -0.0235 0.0461 143. O17 (pz) -0.0019 0.0045 0.0011 0.0174 -0.0446 0.0587 0.0073 0.0151 144. O17 (d5) 0.0033 -0.0050 -0.0029 0.0040 0.0041 0.0017 0.0014 -0.0006 145. O17 (d2) -0.0003 0.0012 0.0025 -0.0011 -0.0011 0.0041 0.0004 -0.0007 146. O17 (d3) -0.0010 0.0016 0.0009 -0.0014 -0.0034 0.0082 0.0011 0.0004 147. O17 (d4) 0.0037 -0.0067 -0.0059 0.0119 0.0046 -0.0001 0.0032 -0.0018 148. O17 (d1) -0.0041 0.0060 0.0045 0.0014 -0.0066 0.0011 -0.0005 -0.0018 149. O18 (S) 0.0137 -0.0160 0.0122 -0.0436 0.0021 0.0264 -0.0135 0.0049 150. O18 (S) -0.0227 0.0268 -0.0089 0.0872 -0.0071 -0.0538 0.0579 -0.0090 151. O18 (S) -0.0152 -0.0226 -0.0311 0.0171 -0.0191 -0.0168 0.0683 -0.0134 152. O18 (px) 0.0874 -0.2021 -0.0803 -0.2128 -0.0272 0.3115 0.1098 -0.0393 153. O18 (py) 0.0080 -0.0288 -0.0170 -0.0235 0.1483 -0.0570 0.0102 0.1700 154. O18 (pz) -0.0477 0.1117 0.0235 0.3138 -0.0537 0.1328 0.0562 0.0159 155. O18 (px) 0.0459 -0.1000 -0.0389 -0.1013 -0.0149 0.1729 0.0683 -0.0228 156. O18 (py) 0.0128 -0.0304 -0.0205 -0.0105 0.0789 -0.0419 0.0115 0.1079 157. O18 (pz) -0.0236 0.0516 0.0055 0.1761 -0.0374 0.0873 0.0353 0.0100 158. O18 (d5) 0.0009 -0.0015 -0.0008 0.0047 -0.0015 0.0132 0.0044 -0.0011 159. O18 (d2) 0.0057 -0.0107 -0.0039 -0.0188 0.0008 0.0005 -0.0002 -0.0011 160. O18 (d3) 0.0003 -0.0008 0.0000 -0.0009 0.0068 -0.0007 -0.0002 0.0032 161. O18 (d4) -0.0051 0.0098 0.0040 0.0081 0.0007 -0.0142 -0.0043 0.0020 162. O18 (d1) -0.0003 0.0005 -0.0004 0.0014 -0.0112 0.0010 0.0002 -0.0055 AO 9 10 11 12 13 14 15 16 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0314 0.0019 0.0025 -0.0010 -0.0006 -0.0010 0.0132 -0.0269 2. C 1 (S) 0.0551 -0.0063 -0.0103 0.0033 0.0035 0.0029 -0.0249 0.0491 3. C 1 (S) 0.0355 -0.0019 -0.0039 0.0044 -0.0039 0.0002 -0.0057 0.0508 4. C 1 (px) 0.0585 -0.0026 -0.0079 -0.0042 0.0225 -0.0137 0.0225 -0.0450 5. C 1 (py) -0.0211 0.0144 -0.0051 0.0035 0.0031 -0.0147 -0.0422 0.0829 6. C 1 (pz) 0.1166 -0.0159 0.0133 0.0018 -0.0031 -0.0087 -0.0286 0.0572 7. C 1 (px) 0.0164 -0.0063 0.0035 -0.0028 0.0040 -0.0002 0.0047 -0.0146 8. C 1 (py) 0.0020 -0.0000 -0.0015 -0.0088 0.0039 0.0153 0.0086 0.0058 9. C 1 (pz) 0.0749 -0.0094 0.0031 -0.0032 0.0043 -0.0006 -0.0020 0.0132 10. C 1 (d5) -0.0094 0.0045 -0.0028 0.0004 -0.0009 -0.0026 -0.0009 0.0013 11. C 1 (d2) 0.0031 -0.0028 0.0045 0.0013 -0.0008 0.0017 0.0018 -0.0037 12. C 1 (d3) -0.0032 0.0004 0.0013 0.0049 -0.0000 -0.0041 -0.0080 0.0126 13. C 1 (d4) 0.0043 -0.0009 -0.0008 -0.0000 0.0068 -0.0006 0.0051 -0.0077 14. C 1 (d1) -0.0006 -0.0026 0.0017 -0.0041 -0.0006 0.0105 0.0075 -0.0125 15. C 2 (S) -0.0020 -0.0009 0.0018 -0.0080 0.0051 0.0075 2.0587 -0.0822 16. C 2 (S) 0.0132 0.0013 -0.0037 0.0126 -0.0077 -0.0125 -0.0822 0.2987 17. C 2 (S) -0.0185 0.0060 -0.0036 0.0205 -0.0085 -0.0323 -0.1598 0.2066 18. C 2 (px) 0.0055 0.0032 0.0061 0.0103 -0.0150 0.0039 0.0008 -0.0015 19. C 2 (py) -0.0300 -0.0129 0.0076 -0.0096 -0.0044 0.0172 -0.0020 0.0068 20. C 2 (pz) -0.0004 0.0120 -0.0051 -0.0014 0.0067 0.0160 0.0033 -0.0042 21. C 2 (px) -0.0011 0.0036 0.0030 0.0080 -0.0066 -0.0040 0.0101 -0.0093 22. C 2 (py) -0.0009 -0.0053 0.0018 -0.0068 -0.0009 0.0105 0.0109 -0.0006 23. C 2 (pz) 0.0049 0.0027 -0.0007 -0.0020 0.0047 0.0123 0.0129 -0.0062 24. C 2 (d5) -0.0039 0.0013 -0.0007 0.0002 0.0002 0.0002 0.0012 -0.0009 25. C 2 (d2) -0.0003 -0.0005 0.0004 0.0000 -0.0001 -0.0001 -0.0011 0.0016 26. C 2 (d3) -0.0004 -0.0002 -0.0001 0.0000 -0.0003 0.0002 -0.0018 0.0016 27. C 2 (d4) -0.0016 -0.0000 -0.0001 -0.0002 0.0005 -0.0007 -0.0003 0.0004 28. C 2 (d1) -0.0049 0.0002 0.0004 0.0002 -0.0008 0.0008 0.0029 -0.0021 29. C 3 (S) 0.0061 -0.0015 0.0008 0.0003 -0.0024 0.0022 -0.0017 0.0023 30. C 3 (S) -0.0060 0.0021 -0.0032 -0.0010 0.0058 -0.0038 0.0002 -0.0084 31. C 3 (S) 0.0003 0.0018 -0.0027 -0.0004 0.0078 -0.0049 0.0143 -0.0053 32. C 3 (px) -0.0071 0.0040 -0.0083 -0.0044 0.0183 -0.0032 0.0027 -0.0092 33. C 3 (py) -0.0027 -0.0008 -0.0027 -0.0024 0.0025 0.0017 0.0020 -0.0145 34. C 3 (pz) -0.0269 -0.0029 0.0053 0.0033 -0.0087 0.0044 0.0041 -0.0172 35. C 3 (px) -0.0057 0.0045 -0.0055 -0.0043 0.0022 -0.0022 0.0037 -0.0039 36. C 3 (py) -0.0014 0.0006 -0.0016 -0.0010 0.0037 -0.0004 0.0104 -0.0058 37. C 3 (pz) -0.0122 -0.0008 0.0010 -0.0010 -0.0048 0.0036 0.0005 -0.0080 38. C 3 (d5) -0.0034 -0.0003 0.0013 0.0018 0.0004 -0.0004 -0.0002 -0.0004 39. C 3 (d2) 0.0025 0.0002 -0.0005 -0.0008 -0.0022 -0.0000 -0.0004 -0.0002 40. C 3 (d3) -0.0013 0.0004 -0.0001 0.0004 -0.0006 -0.0010 -0.0007 0.0011 41. C 3 (d4) 0.0013 0.0006 -0.0014 -0.0016 0.0005 0.0001 0.0006 -0.0008 42. C 3 (d1) 0.0005 -0.0009 0.0004 -0.0004 0.0012 0.0020 0.0009 -0.0017 43. C 4 (S) -0.0015 0.0015 0.0003 0.0011 -0.0006 0.0010 0.0105 -0.0176 44. C 4 (S) 0.0034 -0.0032 0.0001 -0.0025 0.0026 -0.0021 -0.0186 0.0240 45. C 4 (S) 0.0117 -0.0048 0.0014 -0.0026 0.0017 -0.0009 0.0024 0.0242 46. C 4 (px) 0.0039 -0.0085 -0.0013 -0.0041 0.0045 -0.0070 -0.0526 0.1121 47. C 4 (py) 0.0060 0.0062 0.0001 0.0008 -0.0020 0.0041 0.0253 -0.0584 48. C 4 (pz) -0.0018 -0.0033 -0.0009 -0.0026 0.0016 -0.0020 -0.0184 0.0388 49. C 4 (px) 0.0038 -0.0046 0.0004 -0.0022 0.0021 -0.0017 -0.0152 0.0455 50. C 4 (py) -0.0009 0.0027 0.0006 0.0013 -0.0010 0.0017 0.0067 -0.0273 51. C 4 (pz) 0.0008 -0.0014 -0.0000 -0.0006 0.0018 -0.0013 -0.0075 0.0143 52. C 4 (d5) -0.0001 0.0004 -0.0001 -0.0003 0.0002 0.0006 0.0031 -0.0050 53. C 4 (d2) -0.0002 -0.0001 -0.0002 -0.0002 0.0002 0.0006 -0.0051 0.0084 54. C 4 (d3) -0.0005 -0.0003 0.0003 -0.0000 -0.0003 0.0001 0.0015 -0.0026 55. C 4 (d4) -0.0010 -0.0006 0.0002 0.0001 -0.0005 0.0000 -0.0054 0.0089 56. C 4 (d1) -0.0005 -0.0000 0.0002 -0.0004 -0.0003 0.0012 0.0043 -0.0075 57. C 5 (S) -0.0024 -0.0008 0.0007 0.0008 0.0011 0.0002 -0.0004 0.0013 58. C 5 (S) 0.0083 0.0018 -0.0020 -0.0021 -0.0025 -0.0009 0.0023 0.0002 59. C 5 (S) 0.0083 0.0046 -0.0053 -0.0059 -0.0103 -0.0003 -0.0106 0.0002 60. C 5 (px) 0.0111 0.0017 -0.0014 -0.0023 -0.0064 -0.0021 0.0010 -0.0040 61. C 5 (py) -0.0050 -0.0001 0.0014 0.0020 0.0026 0.0005 0.0028 -0.0039 62. C 5 (pz) 0.0091 -0.0004 -0.0014 -0.0012 -0.0019 -0.0003 -0.0008 0.0061 63. C 5 (px) 0.0031 0.0003 0.0006 -0.0005 -0.0061 -0.0004 -0.0045 0.0002 64. C 5 (py) -0.0017 -0.0008 0.0019 0.0035 0.0025 -0.0014 -0.0027 -0.0022 65. C 5 (pz) 0.0038 0.0008 -0.0023 -0.0031 -0.0048 -0.0002 -0.0021 0.0017 66. C 5 (d5) -0.0011 -0.0002 0.0003 0.0002 -0.0004 0.0001 -0.0001 -0.0002 67. C 5 (d2) -0.0003 -0.0000 -0.0001 -0.0002 -0.0004 0.0001 -0.0002 -0.0005 68. C 5 (d3) -0.0003 0.0001 -0.0002 -0.0001 0.0003 0.0000 -0.0000 -0.0008 69. C 5 (d4) -0.0000 -0.0000 -0.0002 -0.0001 0.0006 -0.0001 -0.0003 -0.0005 70. C 5 (d1) -0.0004 -0.0000 0.0001 -0.0001 -0.0001 0.0002 0.0004 -0.0013 71. C 6 (S) 0.0004 -0.0004 -0.0006 0.0004 0.0002 -0.0004 -0.0025 0.0044 72. C 6 (S) 0.0028 0.0003 0.0007 -0.0004 -0.0015 0.0009 0.0030 -0.0065 73. C 6 (S) 0.0046 -0.0018 0.0023 -0.0019 0.0013 0.0043 0.0121 -0.0187 74. C 6 (px) -0.0015 -0.0006 0.0025 -0.0011 0.0004 0.0011 0.0104 -0.0223 75. C 6 (py) 0.0007 0.0000 -0.0011 0.0007 0.0004 0.0016 -0.0006 -0.0015 76. C 6 (pz) -0.0040 0.0009 0.0003 0.0015 -0.0015 0.0027 0.0047 -0.0133 77. C 6 (px) -0.0001 -0.0019 0.0031 0.0008 0.0031 0.0014 0.0088 -0.0222 78. C 6 (py) 0.0012 0.0017 -0.0018 0.0005 -0.0003 -0.0004 -0.0050 0.0041 79. C 6 (pz) -0.0074 0.0002 0.0012 0.0016 0.0003 0.0027 0.0059 -0.0105 80. C 6 (d5) 0.0001 -0.0001 0.0000 -0.0001 -0.0001 -0.0000 -0.0001 -0.0000 81. C 6 (d2) 0.0000 -0.0002 -0.0001 -0.0001 0.0001 -0.0002 -0.0013 0.0024 82. C 6 (d3) -0.0005 0.0001 0.0001 0.0002 -0.0000 -0.0000 0.0008 -0.0023 83. C 6 (d4) -0.0005 -0.0005 0.0001 0.0000 0.0004 -0.0002 -0.0014 0.0036 84. C 6 (d1) -0.0002 0.0002 -0.0001 -0.0001 0.0000 -0.0001 -0.0003 -0.0005 85. H 7 (S) -0.0111 -0.0065 0.0069 0.0062 -0.0158 0.0073 -0.0717 0.1429 86. H 7 (S) -0.0069 -0.0060 0.0049 -0.0027 -0.0044 0.0120 -0.0052 0.0140 87. H 7 (px) 0.0005 0.0002 0.0000 -0.0004 0.0006 0.0002 0.0089 -0.0129 88. H 7 (py) -0.0008 0.0001 -0.0003 -0.0005 0.0008 -0.0003 0.0084 -0.0116 89. H 7 (pz) -0.0000 0.0005 -0.0003 0.0002 0.0002 0.0000 -0.0017 0.0020 90. H 8 (S) -0.0019 0.0012 0.0007 -0.0001 -0.0013 0.0006 0.0095 -0.0298 91. H 8 (S) -0.0025 0.0006 0.0007 0.0010 -0.0020 -0.0012 0.0068 -0.0135 92. H 8 (px) 0.0002 -0.0001 -0.0001 -0.0002 0.0002 -0.0001 -0.0011 0.0016 93. H 8 (py) 0.0003 0.0002 -0.0001 0.0000 -0.0000 0.0001 0.0007 -0.0012 94. H 8 (pz) 0.0000 -0.0002 -0.0000 -0.0000 0.0001 -0.0002 -0.0003 0.0017 95. H 9 (S) -0.0329 -0.0013 0.0040 0.0059 -0.0008 0.0001 0.0011 -0.0177 96. H 9 (S) -0.0175 -0.0011 0.0046 0.0061 -0.0003 -0.0009 0.0005 -0.0081 97. H 9 (px) 0.0000 0.0003 -0.0003 0.0000 0.0006 -0.0002 -0.0001 0.0006 98. H 9 (py) 0.0007 0.0002 -0.0003 -0.0000 0.0001 -0.0001 -0.0005 0.0013 99. H 9 (pz) 0.0014 -0.0000 0.0001 0.0000 -0.0001 -0.0001 -0.0004 0.0016 100. H10 (S) 0.0004 -0.0006 -0.0002 0.0007 0.0046 0.0004 0.0012 0.0045 101. H10 (S) -0.0013 -0.0013 0.0017 0.0020 0.0044 0.0002 0.0001 0.0020 102. H10 (px) 0.0004 0.0000 -0.0001 -0.0001 -0.0001 -0.0000 0.0003 0.0002 103. H10 (py) -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 -0.0000 104. H10 (pz) 0.0003 0.0001 -0.0001 -0.0001 -0.0001 -0.0001 0.0000 -0.0000 105. H11 (S) 0.0035 0.0155 -0.0092 0.0062 0.0036 0.0040 -0.0670 0.1336 106. H11 (S) -0.0062 0.0082 -0.0050 -0.0013 0.0011 0.0049 -0.0022 0.0111 107. H11 (px) 0.0001 0.0002 0.0001 0.0003 -0.0006 0.0001 -0.0019 0.0023 108. H11 (py) -0.0000 -0.0004 0.0003 -0.0001 -0.0001 0.0007 -0.0042 0.0054 109. H11 (pz) -0.0012 -0.0008 0.0006 -0.0007 0.0002 0.0004 0.0112 -0.0160 110. H12 (S) 0.0007 -0.0008 0.0033 0.0019 -0.0013 0.0012 0.0011 0.0052 111. H12 (S) 0.0015 -0.0009 0.0018 0.0003 0.0001 0.0025 0.0037 0.0019 112. H12 (px) -0.0003 0.0000 -0.0001 0.0001 0.0004 -0.0001 -0.0000 -0.0001 113. H12 (py) -0.0006 0.0001 0.0001 0.0001 -0.0002 -0.0002 0.0000 -0.0000 114. H12 (pz) -0.0008 -0.0001 0.0002 0.0001 -0.0001 0.0001 0.0002 -0.0007 115. H13 (S) 0.0083 0.0043 -0.0003 0.0002 0.0006 0.0013 0.0087 -0.0312 116. H13 (S) 0.0033 0.0039 -0.0015 0.0007 0.0004 -0.0005 0.0065 -0.0145 117. H13 (px) 0.0001 -0.0003 0.0000 -0.0001 0.0002 -0.0001 -0.0011 0.0028 118. H13 (py) -0.0002 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0008 -0.0004 119. H13 (pz) 0.0002 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0003 0.0003 120. H14 (S) -0.0049 0.0006 -0.0002 -0.0005 -0.0004 0.0002 0.0003 -0.0038 121. H14 (S) -0.0069 -0.0006 0.0013 0.0016 -0.0006 -0.0003 -0.0012 -0.0037 122. H14 (px) 0.0002 0.0001 -0.0001 -0.0000 -0.0002 -0.0002 0.0002 -0.0002 123. H14 (py) -0.0002 0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0002 -0.0002 124. H14 (pz) 0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0003 125. H15 (S) 0.0041 -0.0006 -0.0019 0.0002 -0.0000 -0.0013 -0.0111 0.0231 126. H15 (S) 0.0015 -0.0020 0.0000 0.0003 0.0012 -0.0009 -0.0063 0.0140 127. H15 (px) 0.0002 0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0001 0.0004 128. H15 (py) -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0001 0.0003 -0.0001 129. H15 (pz) 0.0001 0.0000 -0.0000 0.0001 -0.0001 0.0001 -0.0004 0.0004 130. H16 (S) 0.0008 -0.0004 0.0018 -0.0013 0.0005 -0.0007 0.0058 -0.0087 131. H16 (S) -0.0072 0.0015 0.0002 0.0003 -0.0006 0.0001 0.0035 -0.0055 132. H16 (px) -0.0005 0.0000 0.0000 0.0002 -0.0000 0.0001 -0.0001 -0.0003 133. H16 (py) 0.0003 0.0000 -0.0001 -0.0002 -0.0001 -0.0000 0.0002 -0.0003 134. H16 (pz) -0.0003 0.0001 0.0001 -0.0000 -0.0000 0.0001 0.0004 -0.0011 135. O17 (S) 0.0088 0.0060 -0.0045 0.0019 0.0073 -0.0117 -0.0023 0.0058 136. O17 (S) -0.0173 -0.0122 0.0074 -0.0031 -0.0150 0.0232 0.0051 -0.0103 137. O17 (S) -0.0238 -0.0174 0.0134 -0.0074 -0.0161 0.0347 0.0084 -0.0243 138. O17 (px) 0.0268 -0.0058 0.0008 -0.0103 -0.0431 0.0124 0.0023 -0.0038 139. O17 (py) 0.0236 -0.0202 0.0068 -0.0077 0.0178 0.0431 0.0220 -0.0432 140. O17 (pz) 0.0781 0.0109 -0.0328 -0.0407 -0.0064 0.0004 0.0070 -0.0128 141. O17 (px) 0.0175 -0.0007 -0.0029 -0.0105 -0.0247 0.0073 0.0056 -0.0030 142. O17 (py) 0.0165 -0.0130 0.0042 -0.0071 0.0169 0.0284 0.0176 -0.0361 143. O17 (pz) 0.0460 0.0084 -0.0228 -0.0278 -0.0072 0.0007 0.0043 -0.0108 144. O17 (d5) 0.0000 0.0006 -0.0005 -0.0006 -0.0006 -0.0006 -0.0000 -0.0001 145. O17 (d2) 0.0016 -0.0004 0.0006 0.0002 -0.0007 0.0001 -0.0004 0.0008 146. O17 (d3) 0.0042 -0.0002 -0.0005 -0.0010 0.0001 0.0002 -0.0002 0.0001 147. O17 (d4) 0.0003 0.0004 -0.0002 0.0001 0.0004 -0.0013 0.0003 -0.0004 148. O17 (d1) 0.0017 -0.0002 -0.0002 -0.0002 -0.0011 0.0002 0.0002 0.0001 149. O18 (S) 0.0085 0.0002 0.0116 0.0021 -0.0130 0.0006 -0.0023 0.0056 150. O18 (S) -0.0348 -0.0007 -0.0216 -0.0035 0.0235 -0.0009 0.0053 -0.0136 151. O18 (S) -0.0407 -0.0009 -0.0203 -0.0048 0.0224 0.0014 0.0018 -0.0112 152. O18 (px) 0.0320 -0.0232 0.0263 0.0039 -0.0009 0.0076 -0.0074 0.0146 153. O18 (py) -0.0080 -0.0079 0.0059 -0.0407 -0.0018 0.0704 0.0235 -0.0447 154. O18 (pz) 0.1522 -0.0347 0.0207 -0.0008 0.0312 0.0071 0.0142 -0.0263 155. O18 (px) 0.0182 -0.0152 0.0143 0.0031 0.0031 0.0045 -0.0033 0.0071 156. O18 (py) -0.0063 -0.0059 0.0044 -0.0278 -0.0021 0.0480 0.0169 -0.0362 157. O18 (pz) 0.0922 -0.0232 0.0166 0.0004 0.0190 0.0061 0.0092 -0.0187 158. O18 (d5) 0.0058 -0.0013 0.0009 0.0000 0.0007 -0.0001 -0.0003 0.0002 159. O18 (d2) -0.0058 0.0008 0.0001 0.0001 -0.0012 0.0002 -0.0003 0.0007 160. O18 (d3) -0.0007 0.0001 0.0001 -0.0005 -0.0001 0.0008 -0.0003 0.0004 161. O18 (d4) -0.0020 0.0008 -0.0012 -0.0002 0.0004 -0.0000 0.0003 -0.0009 162. O18 (d1) 0.0010 -0.0001 -0.0000 0.0009 0.0001 -0.0014 0.0007 -0.0006 AO 17 18 19 20 21 22 23 24 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0156 -0.0233 0.0590 0.0394 -0.0026 0.0067 0.0061 0.0010 2. C 1 (S) -0.0117 0.0479 -0.1356 -0.0941 0.0138 -0.0244 -0.0242 -0.0011 3. C 1 (S) -0.0016 0.0687 -0.1224 -0.0638 0.0262 -0.0318 -0.0136 -0.0011 4. C 1 (px) -0.0733 -0.0191 0.0962 0.0821 0.0169 0.0664 0.0365 -0.0004 5. C 1 (py) 0.1016 0.0743 -0.1725 -0.1424 0.0349 -0.0862 -0.0771 0.0022 6. C 1 (pz) 0.0700 0.0648 -0.1431 -0.0564 0.0166 -0.0807 -0.0334 -0.0093 7. C 1 (px) 0.0083 -0.0130 0.0377 0.0097 -0.0095 0.0023 -0.0023 -0.0030 8. C 1 (py) -0.0484 0.0116 -0.0101 -0.0030 -0.0080 0.0094 0.0116 0.0009 9. C 1 (pz) -0.0185 0.0055 -0.0300 -0.0004 -0.0011 -0.0009 0.0049 -0.0039 10. C 1 (d5) 0.0060 0.0032 -0.0129 0.0120 0.0036 -0.0053 0.0027 0.0013 11. C 1 (d2) -0.0036 0.0061 0.0076 -0.0051 0.0030 0.0018 -0.0007 -0.0007 12. C 1 (d3) 0.0205 0.0103 -0.0096 -0.0014 0.0080 -0.0068 -0.0020 0.0002 13. C 1 (d4) -0.0085 -0.0150 -0.0044 0.0067 -0.0066 -0.0009 0.0047 0.0002 14. C 1 (d1) -0.0323 0.0039 0.0172 0.0160 -0.0040 0.0105 0.0123 0.0002 15. C 2 (S) -0.1598 0.0008 -0.0020 0.0033 0.0101 0.0109 0.0129 0.0012 16. C 2 (S) 0.2066 -0.0015 0.0068 -0.0042 -0.0093 -0.0006 -0.0062 -0.0009 17. C 2 (S) 0.2665 -0.0167 -0.0481 -0.0894 -0.0078 -0.0532 -0.0693 -0.0019 18. C 2 (px) -0.0167 0.4028 0.0090 -0.0063 0.1783 0.0037 0.0105 -0.0024 19. C 2 (py) -0.0481 0.0090 0.3899 -0.0044 -0.0071 0.1738 0.0168 -0.0062 20. C 2 (pz) -0.0894 -0.0063 -0.0044 0.3942 0.0056 0.0151 0.1786 0.0107 21. C 2 (px) -0.0078 0.1783 -0.0071 0.0056 0.0904 -0.0032 0.0058 0.0002 22. C 2 (py) -0.0532 0.0037 0.1738 0.0151 -0.0032 0.0920 0.0220 -0.0021 23. C 2 (pz) -0.0693 0.0105 0.0168 0.1786 0.0058 0.0220 0.0908 0.0042 24. C 2 (d5) -0.0019 -0.0024 -0.0062 0.0107 0.0002 -0.0021 0.0042 0.0010 25. C 2 (d2) 0.0020 -0.0083 0.0049 -0.0018 -0.0032 0.0015 -0.0011 0.0001 26. C 2 (d3) 0.0019 0.0049 -0.0073 -0.0135 0.0010 -0.0031 -0.0051 -0.0003 27. C 2 (d4) 0.0001 -0.0079 0.0104 -0.0009 -0.0029 0.0047 0.0001 -0.0002 28. C 2 (d1) -0.0029 0.0088 0.0122 0.0053 0.0038 0.0049 0.0035 0.0002 29. C 3 (S) -0.0051 -0.0012 -0.0050 0.0029 -0.0025 -0.0017 0.0043 0.0003 30. C 3 (S) 0.0090 0.0078 0.0194 -0.0082 0.0016 0.0049 -0.0054 -0.0010 31. C 3 (S) 0.0172 -0.0202 0.0084 -0.0055 -0.0146 0.0021 -0.0068 -0.0001 32. C 3 (px) 0.0035 0.0056 0.0121 0.0018 0.0025 -0.0008 0.0037 0.0005 33. C 3 (py) 0.0304 0.0099 0.0128 -0.0157 -0.0050 -0.0100 -0.0248 -0.0013 34. C 3 (pz) -0.0003 0.0133 0.0108 -0.0223 0.0075 -0.0188 -0.0143 -0.0004 35. C 3 (px) 0.0046 0.0052 0.0005 0.0042 0.0027 -0.0043 -0.0018 0.0004 36. C 3 (py) 0.0154 -0.0081 -0.0013 0.0071 -0.0082 -0.0081 -0.0046 -0.0000 37. C 3 (pz) -0.0129 0.0166 0.0227 -0.0108 0.0079 0.0032 -0.0031 -0.0005 38. C 3 (d5) 0.0046 0.0022 -0.0009 -0.0005 0.0015 -0.0023 -0.0009 0.0001 39. C 3 (d2) -0.0018 -0.0000 0.0005 -0.0006 -0.0011 0.0010 -0.0008 -0.0002 40. C 3 (d3) 0.0047 0.0004 -0.0028 -0.0017 0.0010 -0.0026 -0.0021 0.0001 41. C 3 (d4) -0.0000 0.0010 0.0019 0.0009 -0.0000 0.0011 -0.0002 -0.0000 42. C 3 (d1) -0.0053 -0.0012 0.0033 0.0021 -0.0033 0.0019 0.0033 -0.0001 43. C 4 (S) -0.0042 0.0520 -0.0194 0.0206 0.0167 -0.0042 0.0074 0.0028 44. C 4 (S) 0.0308 -0.1107 0.0374 -0.0459 -0.0487 0.0104 -0.0240 -0.0044 45. C 4 (S) 0.0049 -0.0892 0.0489 -0.0182 -0.0353 0.0225 -0.0060 -0.0027 46. C 4 (px) 0.0942 -0.2450 0.0934 -0.0902 -0.1098 0.0360 -0.0562 0.0007 47. C 4 (py) -0.0223 0.1080 -0.0405 0.0441 0.0469 -0.0206 0.0036 0.0005 48. C 4 (pz) 0.0392 -0.0874 0.0412 -0.0337 -0.0597 0.0155 -0.0090 -0.0100 49. C 4 (px) 0.0259 -0.0969 0.0522 -0.0298 -0.0409 0.0218 -0.0168 -0.0001 50. C 4 (py) 0.0004 0.0605 -0.0301 0.0082 0.0236 -0.0189 -0.0049 -0.0001 51. C 4 (pz) 0.0152 -0.0425 0.0089 -0.0100 -0.0248 0.0027 -0.0038 -0.0036 52. C 4 (d5) -0.0072 0.0013 -0.0022 0.0102 0.0009 -0.0001 0.0055 0.0002 53. C 4 (d2) 0.0036 -0.0104 0.0070 0.0092 -0.0052 0.0039 0.0040 0.0005 54. C 4 (d3) -0.0040 0.0074 0.0039 -0.0050 0.0036 0.0019 -0.0004 -0.0003 55. C 4 (d4) 0.0078 -0.0007 0.0130 -0.0073 -0.0023 0.0055 -0.0026 -0.0005 56. C 4 (d1) -0.0079 0.0107 0.0073 0.0058 0.0049 0.0037 0.0032 0.0001 57. C 5 (S) -0.0020 -0.0030 0.0003 -0.0014 0.0009 0.0017 0.0015 0.0001 58. C 5 (S) -0.0022 0.0022 -0.0047 0.0038 0.0032 0.0014 -0.0027 0.0000 59. C 5 (S) -0.0066 0.0199 0.0033 0.0091 0.0132 0.0064 -0.0056 0.0003 60. C 5 (px) 0.0144 0.0092 -0.0015 0.0030 -0.0015 -0.0007 -0.0107 -0.0015 61. C 5 (py) -0.0155 0.0068 -0.0033 0.0078 0.0155 -0.0050 0.0032 0.0004 62. C 5 (pz) -0.0182 -0.0021 -0.0001 0.0027 0.0098 0.0101 0.0025 0.0000 63. C 5 (px) 0.0037 0.0234 0.0079 -0.0014 0.0107 0.0025 -0.0056 -0.0013 64. C 5 (py) 0.0033 0.0030 -0.0080 -0.0036 0.0079 -0.0065 -0.0044 0.0003 65. C 5 (pz) -0.0054 0.0047 0.0042 -0.0109 0.0045 0.0054 -0.0060 -0.0009 66. C 5 (d5) 0.0011 -0.0003 -0.0002 -0.0017 -0.0004 -0.0011 -0.0012 -0.0001 67. C 5 (d2) 0.0042 -0.0001 0.0012 -0.0022 -0.0015 -0.0004 -0.0024 -0.0001 68. C 5 (d3) 0.0001 0.0018 -0.0002 0.0003 0.0009 -0.0005 0.0000 0.0001 69. C 5 (d4) -0.0012 0.0010 0.0009 -0.0004 0.0011 0.0001 -0.0001 -0.0001 70. C 5 (d1) -0.0034 0.0021 0.0004 0.0013 0.0019 -0.0003 0.0011 0.0000 71. C 6 (S) 0.0054 -0.0081 -0.0029 -0.0071 -0.0035 -0.0012 -0.0074 -0.0009 72. C 6 (S) -0.0268 0.0206 0.0062 0.0220 0.0112 0.0111 0.0200 0.0015 73. C 6 (S) -0.0378 0.0233 0.0150 0.0211 0.0098 0.0102 0.0211 0.0004 74. C 6 (px) -0.0902 0.0364 0.0011 0.0291 0.0445 0.0019 0.0318 0.0012 75. C 6 (py) 0.0171 0.0118 0.0014 0.0055 -0.0047 0.0071 0.0047 0.0022 76. C 6 (pz) -0.0079 0.0324 -0.0031 0.0135 0.0236 -0.0046 0.0040 0.0018 77. C 6 (px) -0.0416 0.0143 -0.0033 0.0120 0.0178 -0.0028 0.0131 0.0007 78. C 6 (py) 0.0085 0.0083 -0.0052 0.0166 0.0028 0.0020 0.0059 0.0018 79. C 6 (pz) -0.0091 0.0292 0.0038 0.0084 0.0165 -0.0007 0.0059 0.0009 80. C 6 (d5) -0.0024 0.0008 0.0008 0.0002 0.0006 0.0006 0.0013 -0.0004 81. C 6 (d2) 0.0052 -0.0079 0.0020 -0.0039 -0.0046 0.0006 -0.0025 0.0000 82. C 6 (d3) -0.0015 0.0039 -0.0021 0.0002 0.0019 -0.0014 0.0007 -0.0001 83. C 6 (d4) 0.0018 -0.0081 0.0032 -0.0039 -0.0037 0.0016 -0.0010 -0.0000 84. C 6 (d1) -0.0014 -0.0000 -0.0003 0.0007 0.0015 -0.0006 -0.0000 0.0002 85. H 7 (S) 0.0612 0.2493 0.2538 -0.0230 0.0969 0.1089 0.0091 -0.0066 86. H 7 (S) -0.0166 0.0819 0.1080 -0.0039 0.0245 0.0435 0.0096 -0.0031 87. H 7 (px) -0.0080 -0.0044 -0.0129 0.0008 -0.0013 -0.0055 -0.0000 0.0002 88. H 7 (py) -0.0061 -0.0125 -0.0030 -0.0002 -0.0049 -0.0012 -0.0006 0.0002 89. H 7 (pz) -0.0002 0.0009 -0.0002 0.0117 0.0008 0.0003 0.0051 0.0003 90. H 8 (S) -0.0108 0.0496 -0.0094 -0.0143 0.0094 -0.0078 0.0040 -0.0101 91. H 8 (S) -0.0066 0.0517 -0.0071 -0.0220 0.0188 -0.0048 -0.0028 -0.0046 92. H 8 (px) 0.0022 -0.0073 0.0019 -0.0015 -0.0040 0.0006 -0.0008 -0.0004 93. H 8 (py) -0.0008 0.0022 -0.0013 0.0015 0.0013 -0.0004 0.0001 0.0002 94. H 8 (pz) 0.0009 -0.0028 0.0006 -0.0014 -0.0011 0.0004 -0.0008 0.0003 95. H 9 (S) 0.0319 0.0172 0.0062 -0.0189 0.0081 -0.0277 -0.0215 -0.0003 96. H 9 (S) 0.0232 0.0079 -0.0153 -0.0039 0.0068 -0.0227 -0.0097 0.0006 97. H 9 (px) -0.0000 -0.0006 -0.0009 0.0032 -0.0000 -0.0001 0.0016 0.0002 98. H 9 (py) 0.0009 -0.0011 -0.0014 0.0032 -0.0005 -0.0001 0.0010 0.0001 99. H 9 (pz) -0.0009 -0.0008 -0.0015 0.0012 -0.0002 0.0006 0.0012 0.0001 100. H10 (S) -0.0295 -0.0023 -0.0026 0.0058 0.0134 0.0061 0.0122 0.0011 101. H10 (S) -0.0187 0.0052 0.0013 0.0058 0.0108 0.0031 0.0103 0.0003 102. H10 (px) -0.0006 -0.0004 -0.0005 0.0003 0.0004 0.0001 -0.0000 0.0000 103. H10 (py) -0.0005 0.0000 -0.0002 0.0007 0.0003 -0.0001 0.0003 0.0000 104. H10 (pz) 0.0003 -0.0002 -0.0003 0.0003 -0.0002 -0.0001 -0.0002 -0.0000 105. H11 (S) 0.0341 -0.0420 -0.0959 0.3378 -0.0105 -0.0304 0.1432 0.0120 106. H11 (S) -0.0214 -0.0225 -0.0380 0.1406 -0.0042 -0.0096 0.0585 0.0064 107. H11 (px) 0.0012 0.0119 0.0009 0.0009 0.0051 0.0004 0.0008 -0.0001 108. H11 (py) 0.0003 0.0004 0.0103 0.0056 -0.0003 0.0049 0.0032 -0.0001 109. H11 (pz) -0.0092 0.0018 0.0065 -0.0142 0.0009 0.0025 -0.0058 -0.0004 110. H12 (S) -0.0354 -0.0095 0.0010 0.0166 -0.0000 0.0127 0.0243 0.0004 111. H12 (S) -0.0190 -0.0112 -0.0055 0.0166 -0.0040 0.0022 0.0145 0.0005 112. H12 (px) -0.0000 0.0003 -0.0002 -0.0002 0.0003 -0.0002 0.0002 0.0000 113. H12 (py) -0.0004 0.0002 0.0001 0.0003 0.0004 0.0002 0.0005 0.0000 114. H12 (pz) 0.0004 0.0004 0.0001 -0.0010 0.0001 -0.0009 -0.0007 -0.0000 115. H13 (S) -0.0028 0.0146 -0.0380 0.0250 0.0161 -0.0218 -0.0099 0.0031 116. H13 (S) -0.0046 0.0071 -0.0401 0.0306 0.0100 -0.0178 0.0033 0.0029 117. H13 (px) 0.0022 -0.0064 0.0030 -0.0027 -0.0030 0.0013 -0.0014 0.0000 118. H13 (py) -0.0014 0.0025 -0.0014 0.0016 0.0007 -0.0002 0.0015 -0.0000 119. H13 (pz) 0.0011 -0.0016 0.0017 -0.0016 -0.0011 0.0005 -0.0010 -0.0003 120. H14 (S) 0.0178 0.0023 0.0020 -0.0077 -0.0100 -0.0051 -0.0045 0.0001 121. H14 (S) 0.0150 0.0100 0.0018 -0.0130 0.0005 -0.0061 -0.0073 -0.0003 122. H14 (px) 0.0013 -0.0001 -0.0007 -0.0002 -0.0005 -0.0004 -0.0006 -0.0000 123. H14 (py) 0.0002 0.0002 -0.0002 -0.0001 0.0001 -0.0004 -0.0001 -0.0000 124. H14 (pz) 0.0004 -0.0002 0.0001 -0.0004 -0.0004 0.0002 0.0000 -0.0000 125. H15 (S) 0.0700 -0.0424 0.0080 -0.0246 -0.0462 0.0098 -0.0188 0.0000 126. H15 (S) 0.0400 -0.0402 0.0095 -0.0276 -0.0310 0.0043 -0.0173 -0.0006 127. H15 (px) 0.0006 0.0007 0.0005 0.0005 -0.0004 0.0007 0.0006 0.0000 128. H15 (py) -0.0013 0.0009 0.0004 0.0006 0.0010 0.0001 0.0005 0.0000 129. H15 (pz) 0.0018 0.0004 0.0002 0.0004 -0.0003 0.0002 -0.0002 0.0001 130. H16 (S) -0.0633 0.0199 0.0039 0.0173 0.0206 0.0083 0.0263 -0.0008 131. H16 (S) -0.0253 0.0226 -0.0037 0.0135 0.0157 -0.0002 0.0132 -0.0004 132. H16 (px) -0.0001 0.0016 -0.0007 0.0001 0.0012 -0.0006 -0.0001 0.0000 133. H16 (py) -0.0002 0.0002 0.0005 -0.0004 -0.0003 0.0006 0.0000 0.0000 134. H16 (pz) -0.0042 0.0019 0.0002 0.0024 0.0018 0.0004 0.0021 0.0001 135. O17 (S) -0.0046 0.0007 -0.0112 -0.0037 0.0042 0.0056 0.0002 0.0002 136. O17 (S) 0.0046 -0.0031 0.0241 0.0110 0.0006 -0.0035 -0.0021 -0.0000 137. O17 (S) -0.0200 -0.0089 0.0662 0.0172 -0.0056 0.0100 0.0018 -0.0005 138. O17 (px) -0.0296 -0.0106 0.0161 -0.0015 -0.0095 0.0111 -0.0112 -0.0028 139. O17 (py) -0.1548 -0.0147 0.0937 0.0587 -0.0501 0.0720 0.0784 -0.0021 140. O17 (pz) -0.0619 -0.0105 0.0374 -0.0009 -0.0308 0.0423 -0.0009 -0.0054 141. O17 (px) -0.0199 -0.0139 0.0085 0.0026 -0.0104 0.0078 -0.0080 -0.0013 142. O17 (py) -0.1110 -0.0154 0.0797 0.0478 -0.0366 0.0554 0.0567 -0.0014 143. O17 (pz) -0.0440 -0.0075 0.0325 -0.0025 -0.0212 0.0326 -0.0013 -0.0034 144. O17 (d5) 0.0011 0.0007 0.0003 -0.0005 0.0006 -0.0005 -0.0012 -0.0000 145. O17 (d2) 0.0000 0.0004 -0.0020 -0.0002 0.0002 -0.0008 -0.0002 -0.0001 146. O17 (d3) -0.0013 0.0006 -0.0006 -0.0005 -0.0011 0.0002 -0.0000 -0.0003 147. O17 (d4) 0.0024 -0.0001 0.0018 0.0013 0.0013 0.0003 -0.0006 0.0000 148. O17 (d1) -0.0013 -0.0011 -0.0007 0.0008 -0.0001 0.0004 0.0003 -0.0001 149. O18 (S) -0.0039 0.0088 -0.0038 -0.0072 0.0050 0.0079 0.0015 -0.0009 150. O18 (S) 0.0174 -0.0202 0.0117 0.0172 -0.0207 -0.0213 0.0001 0.0009 151. O18 (S) 0.0308 -0.0315 0.0051 0.0234 -0.0318 -0.0345 -0.0002 0.0009 152. O18 (px) 0.0769 0.0116 -0.0275 -0.0419 -0.0194 -0.0733 -0.0289 -0.0089 153. O18 (py) -0.2059 -0.0498 0.0413 0.0653 -0.0626 0.0396 0.0521 0.0042 154. O18 (pz) -0.1105 -0.0429 0.0442 0.0094 -0.0125 0.0494 0.0288 -0.0080 155. O18 (px) 0.0424 0.0056 -0.0158 -0.0270 -0.0115 -0.0438 -0.0170 -0.0052 156. O18 (py) -0.1427 -0.0452 0.0386 0.0557 -0.0464 0.0303 0.0391 0.0030 157. O18 (pz) -0.0702 -0.0327 0.0348 0.0031 -0.0107 0.0319 0.0179 -0.0052 158. O18 (d5) -0.0002 0.0000 -0.0014 -0.0001 -0.0002 -0.0012 0.0000 -0.0004 159. O18 (d2) 0.0050 0.0005 -0.0011 -0.0008 -0.0006 -0.0029 -0.0013 0.0002 160. O18 (d3) -0.0016 0.0004 -0.0012 -0.0008 -0.0003 -0.0004 -0.0002 0.0001 161. O18 (d4) -0.0036 -0.0010 0.0015 0.0011 0.0003 0.0029 0.0011 0.0004 162. O18 (d1) 0.0029 0.0004 0.0026 0.0012 0.0011 0.0009 0.0003 -0.0002 AO 25 26 27 28 29 30 31 32 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0027 -0.0061 0.0037 0.0055 -0.0033 0.0025 0.0143 0.0122 2. C 1 (S) -0.0046 0.0107 -0.0064 -0.0102 0.0040 -0.0071 -0.0175 -0.0326 3. C 1 (S) -0.0042 0.0087 -0.0062 -0.0066 0.0180 -0.0237 -0.0305 -0.0552 4. C 1 (px) -0.0030 -0.0084 0.0096 -0.0040 -0.0074 0.0254 0.0149 0.0385 5. C 1 (py) -0.0069 0.0105 -0.0018 -0.0072 -0.0063 0.0113 0.0080 0.0471 6. C 1 (pz) 0.0001 0.0022 -0.0078 -0.0080 0.0024 -0.0113 -0.0024 -0.0183 7. C 1 (px) 0.0010 -0.0028 0.0018 -0.0000 -0.0112 0.0101 0.0118 0.0019 8. C 1 (py) -0.0026 0.0038 -0.0006 -0.0008 0.0010 -0.0025 -0.0014 0.0173 9. C 1 (pz) -0.0003 -0.0004 -0.0016 -0.0049 0.0061 -0.0060 0.0003 -0.0071 10. C 1 (d5) -0.0005 -0.0002 -0.0000 0.0002 -0.0015 0.0021 0.0018 0.0040 11. C 1 (d2) 0.0004 -0.0001 -0.0001 0.0004 0.0008 -0.0032 -0.0027 -0.0083 12. C 1 (d3) 0.0000 0.0000 -0.0002 0.0002 0.0003 -0.0010 -0.0004 -0.0044 13. C 1 (d4) -0.0001 -0.0003 0.0005 -0.0008 -0.0024 0.0058 0.0078 0.0183 14. C 1 (d1) -0.0001 0.0002 -0.0007 0.0008 0.0022 -0.0038 -0.0049 -0.0032 15. C 2 (S) -0.0011 -0.0018 -0.0003 0.0029 -0.0017 0.0002 0.0143 0.0027 16. C 2 (S) 0.0016 0.0016 0.0004 -0.0021 0.0023 -0.0084 -0.0053 -0.0092 17. C 2 (S) 0.0020 0.0019 0.0001 -0.0029 -0.0051 0.0090 0.0172 0.0035 18. C 2 (px) -0.0083 0.0049 -0.0079 0.0088 -0.0012 0.0078 -0.0202 0.0056 19. C 2 (py) 0.0049 -0.0073 0.0104 0.0122 -0.0050 0.0194 0.0084 0.0121 20. C 2 (pz) -0.0018 -0.0135 -0.0009 0.0053 0.0029 -0.0082 -0.0055 0.0018 21. C 2 (px) -0.0032 0.0010 -0.0029 0.0038 -0.0025 0.0016 -0.0146 0.0025 22. C 2 (py) 0.0015 -0.0031 0.0047 0.0049 -0.0017 0.0049 0.0021 -0.0008 23. C 2 (pz) -0.0011 -0.0051 0.0001 0.0035 0.0043 -0.0054 -0.0068 0.0037 24. C 2 (d5) 0.0001 -0.0003 -0.0002 0.0002 0.0003 -0.0010 -0.0001 0.0005 25. C 2 (d2) 0.0008 -0.0004 0.0002 0.0001 0.0002 -0.0010 0.0002 -0.0011 26. C 2 (d3) -0.0004 0.0011 -0.0001 -0.0002 0.0000 -0.0004 -0.0012 -0.0002 27. C 2 (d4) 0.0002 -0.0001 0.0011 0.0003 -0.0000 0.0003 0.0001 0.0020 28. C 2 (d1) 0.0001 -0.0002 0.0003 0.0016 -0.0004 0.0014 0.0010 0.0006 29. C 3 (S) 0.0002 0.0000 -0.0000 -0.0004 2.0573 -0.0888 -0.1313 0.0133 30. C 3 (S) -0.0010 -0.0004 0.0003 0.0014 -0.0888 0.3169 0.1893 -0.0251 31. C 3 (S) 0.0002 -0.0012 0.0001 0.0010 -0.1313 0.1893 0.1396 -0.0343 32. C 3 (px) -0.0011 -0.0002 0.0020 0.0006 0.0133 -0.0251 -0.0343 0.3354 33. C 3 (py) -0.0018 -0.0008 0.0001 0.0014 -0.0005 -0.0015 0.0368 -0.0079 34. C 3 (pz) -0.0001 -0.0004 -0.0010 0.0032 -0.0030 0.0033 -0.0254 0.0493 35. C 3 (px) -0.0006 -0.0003 0.0010 0.0004 0.0110 -0.0180 -0.0193 0.1101 36. C 3 (py) -0.0002 -0.0010 -0.0001 0.0010 -0.0168 0.0141 0.0301 0.0022 37. C 3 (pz) 0.0001 -0.0000 -0.0004 0.0017 0.0009 0.0074 -0.0137 0.0305 38. C 3 (d5) -0.0001 -0.0000 0.0001 0.0002 0.0009 -0.0020 0.0002 -0.0043 39. C 3 (d2) 0.0001 -0.0001 -0.0001 0.0000 0.0009 -0.0024 0.0004 -0.0230 40. C 3 (d3) -0.0001 -0.0000 0.0002 -0.0000 0.0017 -0.0026 -0.0028 0.0040 41. C 3 (d4) -0.0002 -0.0001 0.0002 -0.0000 -0.0032 0.0035 0.0018 0.0184 42. C 3 (d1) 0.0002 0.0002 -0.0002 0.0004 0.0006 0.0007 0.0013 0.0089 43. C 4 (S) -0.0041 0.0013 -0.0044 0.0051 -0.0017 0.0020 0.0065 -0.0023 44. C 4 (S) 0.0069 -0.0022 0.0072 -0.0080 0.0031 -0.0072 -0.0076 0.0063 45. C 4 (S) 0.0055 -0.0023 0.0071 -0.0036 0.0044 -0.0060 -0.0097 -0.0011 46. C 4 (px) 0.0090 -0.0052 0.0002 -0.0068 -0.0019 0.0026 0.0238 -0.0077 47. C 4 (py) -0.0053 -0.0047 -0.0127 -0.0110 -0.0046 0.0122 0.0061 -0.0087 48. C 4 (pz) -0.0096 0.0063 0.0071 -0.0055 -0.0013 0.0050 -0.0088 -0.0095 49. C 4 (px) 0.0039 -0.0026 0.0005 -0.0025 -0.0016 0.0019 0.0044 -0.0013 50. C 4 (py) -0.0026 -0.0012 -0.0067 -0.0048 -0.0033 0.0050 0.0042 -0.0013 51. C 4 (pz) -0.0037 0.0020 0.0024 -0.0033 -0.0004 0.0014 -0.0037 -0.0048 52. C 4 (d5) -0.0003 -0.0002 0.0001 0.0001 -0.0000 0.0000 -0.0010 -0.0016 53. C 4 (d2) 0.0007 -0.0006 0.0003 0.0005 0.0001 0.0001 0.0024 -0.0014 54. C 4 (d3) -0.0000 0.0004 0.0005 0.0006 0.0002 -0.0001 -0.0021 0.0010 55. C 4 (d4) -0.0000 0.0003 0.0006 0.0005 0.0000 0.0007 0.0014 -0.0008 56. C 4 (d1) 0.0001 -0.0004 -0.0001 0.0007 0.0002 0.0003 -0.0001 0.0010 57. C 5 (S) 0.0002 0.0001 0.0002 0.0004 0.0112 -0.0202 -0.0009 0.0409 58. C 5 (S) -0.0002 -0.0006 -0.0011 -0.0013 -0.0210 0.0295 0.0320 -0.0811 59. C 5 (S) -0.0010 -0.0015 -0.0020 -0.0024 0.0019 0.0266 0.0135 -0.0807 60. C 5 (px) -0.0001 -0.0005 -0.0009 -0.0011 -0.0502 0.1129 0.0865 -0.1502 61. C 5 (py) -0.0005 -0.0008 -0.0025 -0.0016 0.0280 -0.0588 -0.0631 0.1017 62. C 5 (pz) -0.0002 -0.0001 -0.0002 -0.0002 -0.0318 0.0698 0.0496 -0.1295 63. C 5 (px) -0.0010 0.0000 -0.0003 -0.0006 -0.0130 0.0452 0.0253 -0.0756 64. C 5 (py) -0.0007 -0.0005 -0.0016 -0.0016 0.0095 -0.0239 -0.0228 0.0399 65. C 5 (pz) -0.0007 0.0008 0.0005 0.0001 -0.0086 0.0285 0.0175 -0.0645 66. C 5 (d5) -0.0002 0.0000 -0.0001 -0.0001 0.0006 -0.0009 -0.0007 -0.0019 67. C 5 (d2) 0.0000 -0.0000 0.0000 0.0002 -0.0067 0.0118 0.0099 -0.0064 68. C 5 (d3) 0.0002 -0.0000 0.0002 0.0003 0.0046 -0.0079 -0.0044 0.0100 69. C 5 (d4) -0.0001 -0.0000 0.0000 -0.0001 -0.0008 0.0016 0.0008 0.0032 70. C 5 (d1) 0.0001 -0.0000 0.0002 0.0002 0.0051 -0.0089 -0.0076 0.0068 71. C 6 (S) -0.0008 0.0005 -0.0009 -0.0016 -0.0020 0.0029 0.0060 -0.0044 72. C 6 (S) 0.0021 -0.0007 0.0020 0.0036 0.0034 -0.0066 -0.0149 0.0085 73. C 6 (S) 0.0030 -0.0007 0.0010 0.0036 0.0019 -0.0102 -0.0140 0.0227 74. C 6 (px) 0.0039 -0.0006 0.0039 0.0028 0.0044 -0.0089 -0.0464 0.0051 75. C 6 (py) 0.0034 -0.0003 0.0032 0.0058 -0.0068 0.0180 0.0417 -0.0272 76. C 6 (pz) 0.0057 -0.0003 0.0033 0.0061 0.0049 -0.0153 -0.0048 0.0204 77. C 6 (px) 0.0021 -0.0006 0.0011 0.0011 0.0039 -0.0098 -0.0187 0.0090 78. C 6 (py) 0.0012 -0.0010 0.0008 0.0018 -0.0053 0.0119 0.0195 -0.0162 79. C 6 (pz) 0.0028 0.0001 0.0011 0.0036 0.0039 -0.0121 -0.0071 0.0212 80. C 6 (d5) -0.0003 0.0003 0.0005 0.0001 -0.0004 0.0004 -0.0016 -0.0021 81. C 6 (d2) 0.0006 -0.0000 0.0004 0.0002 -0.0004 0.0018 0.0039 -0.0015 82. C 6 (d3) 0.0000 0.0001 0.0003 0.0000 0.0008 -0.0024 -0.0030 0.0046 83. C 6 (d4) 0.0001 0.0001 0.0003 0.0002 0.0009 -0.0016 -0.0010 0.0021 84. C 6 (d1) 0.0005 -0.0003 -0.0000 -0.0001 0.0018 -0.0049 -0.0043 0.0065 85. H 7 (S) -0.0009 0.0002 0.0025 0.0129 -0.0031 0.0142 -0.0091 0.0098 86. H 7 (S) -0.0000 0.0004 0.0012 0.0063 0.0013 0.0038 -0.0037 0.0015 87. H 7 (px) -0.0002 0.0001 -0.0002 -0.0004 0.0001 -0.0005 0.0000 -0.0009 88. H 7 (py) 0.0002 -0.0002 0.0002 -0.0002 -0.0005 0.0007 0.0016 0.0012 89. H 7 (pz) -0.0000 -0.0004 -0.0000 0.0002 -0.0002 0.0002 0.0002 0.0010 90. H 8 (S) -0.0092 0.0065 0.0062 -0.0057 0.0012 0.0007 -0.0259 0.0005 91. H 8 (S) -0.0053 0.0042 0.0019 -0.0012 -0.0004 0.0016 -0.0151 0.0002 92. H 8 (px) -0.0001 0.0000 0.0004 -0.0006 0.0001 -0.0001 -0.0002 -0.0002 93. H 8 (py) 0.0000 -0.0003 -0.0005 -0.0003 0.0002 0.0003 0.0004 -0.0003 94. H 8 (pz) 0.0001 -0.0001 -0.0002 0.0003 -0.0002 0.0002 0.0012 -0.0003 95. H 9 (S) -0.0014 -0.0010 -0.0003 0.0036 -0.0707 0.1420 0.0774 0.0414 96. H 9 (S) -0.0010 -0.0003 0.0002 0.0010 -0.0003 0.0080 0.0009 0.0195 97. H 9 (px) -0.0000 -0.0001 0.0000 -0.0000 0.0008 -0.0017 -0.0012 0.0078 98. H 9 (py) -0.0000 -0.0001 0.0000 -0.0001 0.0059 -0.0085 -0.0037 -0.0016 99. H 9 (pz) 0.0001 0.0001 0.0000 -0.0002 0.0102 -0.0157 -0.0093 -0.0014 100. H10 (S) -0.0004 -0.0000 -0.0002 -0.0005 0.0125 -0.0379 -0.0328 0.0243 101. H10 (S) -0.0005 0.0001 0.0002 -0.0003 0.0105 -0.0228 -0.0249 0.0328 102. H10 (px) -0.0000 -0.0000 -0.0001 -0.0001 -0.0012 0.0016 0.0014 -0.0048 103. H10 (py) -0.0000 -0.0000 -0.0001 -0.0001 0.0004 -0.0009 -0.0013 0.0023 104. H10 (pz) -0.0000 -0.0000 -0.0000 -0.0001 -0.0005 0.0021 0.0014 -0.0025 105. H11 (S) -0.0006 -0.0099 -0.0029 0.0001 0.0046 -0.0161 -0.0077 -0.0039 106. H11 (S) 0.0002 -0.0049 -0.0017 0.0002 -0.0006 -0.0060 -0.0024 -0.0016 107. H11 (px) -0.0002 0.0001 -0.0002 0.0003 0.0004 -0.0003 -0.0008 0.0003 108. H11 (py) 0.0001 -0.0003 0.0003 0.0003 0.0008 -0.0009 -0.0008 -0.0009 109. H11 (pz) 0.0000 0.0003 0.0001 0.0002 -0.0000 0.0009 0.0006 0.0007 110. H12 (S) 0.0017 0.0005 -0.0010 -0.0000 -0.0753 0.1545 0.0653 -0.0581 111. H12 (S) 0.0010 0.0000 -0.0009 -0.0001 -0.0103 0.0250 0.0054 -0.0158 112. H12 (px) -0.0000 0.0000 0.0000 0.0000 -0.0021 0.0024 0.0006 0.0066 113. H12 (py) 0.0000 -0.0000 -0.0000 0.0000 -0.0119 0.0176 0.0092 -0.0046 114. H12 (pz) -0.0000 -0.0000 -0.0000 0.0001 0.0005 -0.0010 -0.0011 0.0029 115. H13 (S) 0.0043 -0.0082 -0.0096 -0.0121 -0.0012 0.0024 0.0066 -0.0009 116. H13 (S) 0.0009 -0.0035 -0.0052 -0.0047 0.0002 -0.0001 0.0022 0.0000 117. H13 (px) 0.0002 -0.0001 0.0001 0.0000 -0.0001 0.0000 0.0008 -0.0002 118. H13 (py) -0.0005 0.0004 0.0001 0.0006 -0.0001 0.0001 -0.0003 -0.0004 119. H13 (pz) -0.0001 -0.0000 0.0000 -0.0006 -0.0001 0.0004 -0.0002 -0.0005 120. H14 (S) 0.0006 0.0004 0.0017 0.0016 0.0077 -0.0290 -0.0054 0.0345 121. H14 (S) 0.0002 0.0006 0.0015 0.0017 0.0067 -0.0148 -0.0060 0.0263 122. H14 (px) 0.0000 -0.0000 -0.0000 -0.0000 -0.0013 0.0025 0.0026 -0.0040 123. H14 (py) -0.0000 -0.0000 -0.0000 -0.0001 0.0005 -0.0019 -0.0016 0.0028 124. H14 (pz) -0.0000 0.0000 0.0001 0.0000 -0.0005 0.0003 0.0011 -0.0033 125. H15 (S) -0.0015 0.0003 -0.0008 0.0002 -0.0096 0.0231 0.0541 -0.0309 126. H15 (S) 0.0000 0.0004 0.0000 -0.0004 -0.0065 0.0162 0.0327 -0.0244 127. H15 (px) -0.0000 -0.0000 0.0001 0.0001 -0.0001 0.0001 0.0006 -0.0006 128. H15 (py) 0.0001 0.0000 0.0001 0.0002 0.0002 -0.0004 -0.0004 -0.0002 129. H15 (pz) 0.0001 -0.0000 0.0000 0.0002 -0.0001 0.0001 0.0013 -0.0001 130. H16 (S) -0.0025 0.0005 0.0006 -0.0016 0.0032 -0.0022 -0.0405 0.0009 131. H16 (S) -0.0025 0.0008 0.0001 -0.0008 0.0030 -0.0057 -0.0228 0.0024 132. H16 (px) 0.0001 0.0001 0.0001 0.0001 -0.0003 -0.0000 0.0001 0.0005 133. H16 (py) 0.0001 0.0000 0.0001 0.0002 -0.0000 0.0007 0.0010 -0.0013 134. H16 (pz) 0.0001 -0.0001 0.0001 0.0001 0.0003 -0.0005 -0.0025 0.0007 135. O17 (S) -0.0009 -0.0008 0.0018 -0.0002 0.0050 -0.0064 0.0329 -0.0325 136. O17 (S) 0.0012 0.0008 -0.0020 0.0002 -0.0054 0.0021 -0.0516 0.0709 137. O17 (S) 0.0011 0.0003 -0.0007 0.0009 0.0003 -0.0147 -0.0684 0.0600 138. O17 (px) 0.0026 -0.0010 -0.0034 -0.0009 0.0531 -0.1144 -0.0906 -0.2762 139. O17 (py) 0.0033 0.0023 -0.0059 0.0059 -0.0051 0.0141 0.0341 0.0175 140. O17 (pz) -0.0005 -0.0010 -0.0002 -0.0028 -0.0283 0.0674 0.0365 0.1537 141. O17 (px) 0.0009 -0.0007 -0.0011 -0.0010 0.0272 -0.0579 -0.0447 -0.1480 142. O17 (py) 0.0020 0.0006 -0.0025 0.0042 -0.0100 0.0207 0.0335 0.0393 143. O17 (pz) -0.0001 -0.0005 -0.0001 -0.0013 -0.0197 0.0429 0.0231 0.0801 144. O17 (d5) -0.0001 -0.0001 0.0001 -0.0000 0.0011 -0.0013 -0.0014 0.0024 145. O17 (d2) 0.0000 0.0000 -0.0001 -0.0001 0.0044 -0.0069 -0.0038 -0.0097 146. O17 (d3) 0.0000 0.0000 -0.0002 -0.0001 -0.0007 0.0015 0.0017 0.0033 147. O17 (d4) -0.0001 -0.0003 0.0004 -0.0001 -0.0033 0.0053 0.0031 0.0030 148. O17 (d1) 0.0001 -0.0000 -0.0001 -0.0002 0.0007 -0.0020 -0.0031 -0.0059 149. O18 (S) 0.0010 -0.0004 -0.0010 0.0019 0.0009 -0.0029 -0.0020 -0.0064 150. O18 (S) -0.0008 0.0004 0.0010 -0.0019 -0.0030 0.0037 0.0080 0.0112 151. O18 (S) 0.0010 -0.0002 -0.0006 -0.0006 0.0019 -0.0021 0.0106 0.0166 152. O18 (px) 0.0056 -0.0006 -0.0060 0.0014 0.0062 -0.0274 -0.0028 -0.0406 153. O18 (py) -0.0032 0.0041 -0.0016 -0.0012 0.0093 -0.0271 -0.0254 -0.0553 154. O18 (pz) -0.0008 -0.0038 0.0040 -0.0096 -0.0015 0.0070 0.0083 0.0125 155. O18 (px) 0.0029 0.0000 -0.0032 0.0001 0.0050 -0.0183 -0.0041 -0.0278 156. O18 (py) -0.0015 0.0016 -0.0008 -0.0005 0.0076 -0.0208 -0.0187 -0.0481 157. O18 (pz) 0.0002 -0.0026 0.0026 -0.0052 -0.0008 0.0035 0.0052 0.0086 158. O18 (d5) 0.0001 -0.0002 -0.0001 -0.0003 0.0001 -0.0003 0.0002 -0.0004 159. O18 (d2) 0.0002 0.0001 -0.0002 0.0005 0.0004 -0.0010 -0.0003 -0.0009 160. O18 (d3) -0.0001 0.0002 -0.0000 -0.0001 0.0001 -0.0005 -0.0005 -0.0009 161. O18 (d4) -0.0002 0.0001 0.0002 -0.0001 -0.0003 0.0011 0.0001 0.0015 162. O18 (d1) 0.0002 -0.0003 0.0001 0.0002 -0.0002 0.0007 0.0006 0.0013 AO 33 34 35 36 37 38 39 40 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0077 -0.0032 0.0137 0.0186 -0.0005 0.0005 -0.0018 0.0008 2. C 1 (S) -0.0255 0.0037 -0.0285 -0.0297 0.0017 -0.0013 0.0044 -0.0024 3. C 1 (S) -0.0626 -0.0001 -0.0283 -0.0370 0.0048 -0.0025 0.0050 -0.0017 4. C 1 (px) 0.0265 -0.0211 0.0175 0.0005 -0.0154 0.0015 -0.0020 0.0042 5. C 1 (py) 0.0181 -0.0165 0.0283 0.0051 -0.0154 0.0033 -0.0081 0.0054 6. C 1 (pz) -0.0027 -0.0165 -0.0034 0.0073 -0.0129 -0.0046 0.0036 0.0002 7. C 1 (px) 0.0203 -0.0101 0.0049 0.0124 -0.0080 0.0004 -0.0005 0.0006 8. C 1 (py) -0.0072 -0.0184 0.0043 -0.0037 -0.0040 -0.0017 -0.0018 -0.0019 9. C 1 (pz) -0.0027 -0.0269 -0.0057 -0.0014 -0.0122 -0.0034 0.0025 -0.0013 10. C 1 (d5) -0.0008 -0.0029 0.0045 0.0006 -0.0008 -0.0003 0.0002 0.0004 11. C 1 (d2) -0.0027 0.0053 -0.0055 -0.0016 0.0010 0.0013 -0.0005 -0.0001 12. C 1 (d3) -0.0024 0.0033 -0.0043 -0.0010 -0.0010 0.0018 -0.0008 0.0004 13. C 1 (d4) 0.0025 -0.0087 0.0022 0.0037 -0.0048 0.0004 -0.0022 -0.0006 14. C 1 (d1) 0.0017 0.0044 -0.0022 -0.0004 0.0036 -0.0004 -0.0000 -0.0010 15. C 2 (S) 0.0020 0.0041 0.0037 0.0104 0.0005 -0.0002 -0.0004 -0.0007 16. C 2 (S) -0.0145 -0.0172 -0.0039 -0.0058 -0.0080 -0.0004 -0.0002 0.0011 17. C 2 (S) 0.0304 -0.0003 0.0046 0.0154 -0.0129 0.0046 -0.0018 0.0047 18. C 2 (px) 0.0099 0.0133 0.0052 -0.0081 0.0166 0.0022 -0.0000 0.0004 19. C 2 (py) 0.0128 0.0108 0.0005 -0.0013 0.0227 -0.0009 0.0005 -0.0028 20. C 2 (pz) -0.0157 -0.0223 0.0042 0.0071 -0.0108 -0.0005 -0.0006 -0.0017 21. C 2 (px) -0.0050 0.0075 0.0027 -0.0082 0.0079 0.0015 -0.0011 0.0010 22. C 2 (py) -0.0100 -0.0188 -0.0043 -0.0081 0.0032 -0.0023 0.0010 -0.0026 23. C 2 (pz) -0.0248 -0.0143 -0.0018 -0.0046 -0.0031 -0.0009 -0.0008 -0.0021 24. C 2 (d5) -0.0013 -0.0004 0.0004 -0.0000 -0.0005 0.0001 -0.0002 0.0001 25. C 2 (d2) -0.0018 -0.0001 -0.0006 -0.0002 0.0001 -0.0001 0.0001 -0.0001 26. C 2 (d3) -0.0008 -0.0004 -0.0003 -0.0010 -0.0000 -0.0000 -0.0001 -0.0000 27. C 2 (d4) 0.0001 -0.0010 0.0010 -0.0001 -0.0004 0.0001 -0.0001 0.0002 28. C 2 (d1) 0.0014 0.0032 0.0004 0.0010 0.0017 0.0002 0.0000 -0.0000 29. C 3 (S) -0.0005 -0.0030 0.0110 -0.0168 0.0009 0.0009 0.0009 0.0017 30. C 3 (S) -0.0015 0.0033 -0.0180 0.0141 0.0074 -0.0020 -0.0024 -0.0026 31. C 3 (S) 0.0368 -0.0254 -0.0193 0.0301 -0.0137 0.0002 0.0004 -0.0028 32. C 3 (px) -0.0079 0.0493 0.1101 0.0022 0.0305 -0.0043 -0.0230 0.0040 33. C 3 (py) 0.4308 0.0048 0.0104 0.1685 -0.0207 0.0092 0.0035 0.0013 34. C 3 (pz) 0.0048 0.3960 0.0243 -0.0160 0.1478 0.0099 0.0076 0.0132 35. C 3 (px) 0.0104 0.0243 0.0463 0.0044 0.0137 -0.0021 -0.0048 0.0025 36. C 3 (py) 0.1685 -0.0160 0.0044 0.0718 -0.0157 0.0028 0.0003 -0.0002 37. C 3 (pz) -0.0207 0.1478 0.0137 -0.0157 0.0623 0.0010 0.0022 0.0042 38. C 3 (d5) 0.0092 0.0099 -0.0021 0.0028 0.0010 0.0024 0.0002 0.0004 39. C 3 (d2) 0.0035 0.0076 -0.0048 0.0003 0.0022 0.0002 0.0035 0.0000 40. C 3 (d3) 0.0013 0.0132 0.0025 -0.0002 0.0042 0.0004 0.0000 0.0011 41. C 3 (d4) 0.0137 -0.0125 0.0075 0.0065 -0.0040 -0.0013 -0.0013 0.0003 42. C 3 (d1) -0.0036 0.0051 0.0010 -0.0004 0.0023 0.0002 -0.0003 -0.0004 43. C 4 (S) 0.0043 -0.0013 -0.0010 0.0061 -0.0025 0.0003 -0.0002 -0.0005 44. C 4 (S) -0.0103 0.0006 0.0022 -0.0078 0.0015 -0.0001 0.0008 0.0009 45. C 4 (S) -0.0165 0.0192 0.0012 -0.0111 0.0069 0.0008 0.0021 0.0021 46. C 4 (px) 0.0033 -0.0058 -0.0097 0.0057 -0.0028 -0.0021 -0.0001 -0.0014 47. C 4 (py) 0.0140 -0.0059 -0.0076 0.0017 0.0033 0.0007 -0.0007 -0.0014 48. C 4 (pz) 0.0001 -0.0116 -0.0031 -0.0043 -0.0045 -0.0008 -0.0004 -0.0002 49. C 4 (px) -0.0124 -0.0025 -0.0042 -0.0034 0.0028 -0.0023 -0.0008 -0.0012 50. C 4 (py) 0.0068 -0.0065 -0.0027 0.0020 -0.0004 0.0009 -0.0007 -0.0014 51. C 4 (pz) 0.0016 -0.0072 -0.0026 -0.0011 -0.0031 -0.0003 -0.0011 -0.0003 52. C 4 (d5) 0.0004 -0.0009 -0.0005 0.0004 -0.0002 -0.0001 0.0000 0.0002 53. C 4 (d2) -0.0001 -0.0017 -0.0010 0.0007 -0.0013 -0.0001 0.0000 -0.0001 54. C 4 (d3) -0.0010 0.0009 0.0006 -0.0010 0.0013 -0.0001 0.0000 0.0000 55. C 4 (d4) 0.0010 -0.0001 -0.0009 0.0002 -0.0003 0.0001 -0.0000 0.0002 56. C 4 (d1) 0.0006 0.0017 0.0007 -0.0001 0.0013 -0.0000 0.0001 -0.0002 57. C 5 (S) -0.0299 0.0360 0.0078 -0.0077 0.0103 0.0007 -0.0064 0.0036 58. C 5 (S) 0.0630 -0.0832 -0.0196 0.0262 -0.0348 -0.0016 0.0103 -0.0062 59. C 5 (S) 0.0566 -0.0516 -0.0103 0.0159 -0.0159 -0.0037 0.0106 -0.0034 60. C 5 (px) 0.1177 -0.1452 -0.0372 0.0473 -0.0595 0.0045 0.0094 -0.0100 61. C 5 (py) -0.0649 0.0867 0.0302 -0.0362 0.0518 -0.0059 -0.0107 -0.0043 62. C 5 (pz) 0.0775 -0.0935 -0.0554 0.0398 -0.0276 -0.0141 -0.0039 -0.0021 63. C 5 (px) 0.0484 -0.0461 -0.0177 0.0149 -0.0171 0.0020 0.0045 -0.0034 64. C 5 (py) -0.0025 0.0480 0.0090 -0.0071 0.0220 0.0001 -0.0052 -0.0013 65. C 5 (pz) 0.0427 -0.0402 -0.0197 0.0184 -0.0112 -0.0066 0.0011 -0.0002 66. C 5 (d5) 0.0070 0.0111 -0.0003 0.0022 0.0034 0.0006 0.0005 0.0006 67. C 5 (d2) 0.0121 -0.0001 -0.0014 0.0052 -0.0017 0.0007 0.0008 -0.0000 68. C 5 (d3) 0.0042 0.0038 0.0042 0.0017 0.0006 0.0003 -0.0001 0.0005 69. C 5 (d4) 0.0117 -0.0018 0.0009 0.0051 -0.0005 -0.0002 -0.0005 0.0002 70. C 5 (d1) 0.0028 0.0102 0.0036 -0.0001 0.0043 0.0004 0.0002 0.0002 71. C 6 (S) 0.0094 -0.0032 -0.0012 0.0081 -0.0051 -0.0002 -0.0001 0.0007 72. C 6 (S) -0.0200 0.0122 0.0025 -0.0160 0.0125 -0.0006 0.0006 -0.0022 73. C 6 (S) -0.0632 -0.0117 0.0056 -0.0254 0.0060 -0.0027 -0.0008 -0.0042 74. C 6 (px) -0.0038 0.0058 0.0110 -0.0031 0.0189 -0.0015 0.0011 0.0010 75. C 6 (py) 0.0348 -0.0238 -0.0182 0.0242 -0.0253 0.0005 -0.0009 0.0071 76. C 6 (pz) -0.0240 0.0075 0.0160 -0.0092 0.0001 -0.0001 0.0007 -0.0037 77. C 6 (px) 0.0036 -0.0010 0.0030 0.0021 0.0044 0.0008 -0.0012 -0.0002 78. C 6 (py) 0.0306 -0.0146 -0.0082 0.0160 -0.0120 -0.0004 -0.0006 0.0032 79. C 6 (pz) -0.0363 -0.0028 0.0079 -0.0128 0.0006 -0.0006 -0.0015 -0.0027 80. C 6 (d5) -0.0005 -0.0008 -0.0006 -0.0004 0.0004 -0.0004 -0.0002 0.0001 81. C 6 (d2) 0.0024 -0.0026 -0.0003 0.0014 -0.0023 0.0004 0.0003 -0.0000 82. C 6 (d3) -0.0039 0.0049 0.0020 -0.0019 0.0017 0.0005 0.0000 0.0006 83. C 6 (d4) -0.0031 0.0027 -0.0006 -0.0008 0.0012 -0.0004 -0.0007 0.0004 84. C 6 (d1) -0.0041 0.0067 0.0029 -0.0021 0.0031 -0.0001 0.0001 0.0001 85. H 7 (S) 0.0126 0.0133 0.0027 -0.0060 0.0231 0.0007 0.0005 -0.0010 86. H 7 (S) 0.0120 0.0226 0.0008 0.0019 0.0154 0.0006 0.0009 -0.0009 87. H 7 (px) -0.0002 0.0003 -0.0002 0.0002 -0.0006 0.0001 0.0000 0.0000 88. H 7 (py) 0.0000 -0.0004 0.0003 0.0007 -0.0005 -0.0001 -0.0000 -0.0001 89. H 7 (pz) -0.0001 -0.0013 0.0004 0.0004 -0.0005 -0.0000 -0.0001 -0.0001 90. H 8 (S) -0.0036 -0.0017 0.0033 -0.0105 0.0032 0.0005 -0.0001 0.0013 91. H 8 (S) -0.0016 0.0019 0.0013 -0.0051 0.0048 -0.0003 -0.0003 0.0010 92. H 8 (px) -0.0001 -0.0007 -0.0001 -0.0003 -0.0003 -0.0000 0.0000 -0.0000 93. H 8 (py) 0.0002 -0.0003 -0.0003 0.0001 0.0001 -0.0000 -0.0000 -0.0001 94. H 8 (pz) 0.0008 -0.0000 -0.0003 0.0007 -0.0002 -0.0000 -0.0000 -0.0000 95. H 9 (S) 0.1555 0.3223 0.0179 0.0536 0.1094 0.0145 0.0034 0.0109 96. H 9 (S) 0.0700 0.1399 0.0088 0.0208 0.0407 0.0103 0.0007 0.0064 97. H 9 (px) -0.0020 -0.0012 0.0024 -0.0005 -0.0002 -0.0001 -0.0006 0.0000 98. H 9 (py) 0.0092 -0.0090 -0.0000 0.0036 -0.0042 0.0001 0.0001 -0.0001 99. H 9 (pz) -0.0100 -0.0121 -0.0005 -0.0041 -0.0044 -0.0003 0.0000 -0.0003 100. H10 (S) -0.0252 0.0113 -0.0061 -0.0058 0.0147 -0.0125 -0.0070 0.0020 101. H10 (S) -0.0278 0.0120 0.0009 -0.0093 0.0114 -0.0049 -0.0066 0.0014 102. H10 (px) 0.0033 -0.0034 -0.0018 0.0016 -0.0011 -0.0006 0.0001 -0.0002 103. H10 (py) -0.0035 0.0015 0.0007 -0.0016 0.0012 -0.0002 -0.0003 -0.0002 104. H10 (pz) 0.0023 -0.0033 -0.0007 0.0010 -0.0012 0.0000 -0.0001 -0.0001 105. H11 (S) -0.0197 -0.0196 0.0031 0.0051 -0.0156 0.0001 -0.0008 0.0003 106. H11 (S) -0.0049 -0.0070 0.0041 0.0027 -0.0044 -0.0006 0.0003 -0.0001 107. H11 (px) -0.0008 -0.0017 0.0003 -0.0005 -0.0001 -0.0001 0.0000 -0.0001 108. H11 (py) -0.0012 -0.0018 -0.0005 -0.0005 -0.0003 -0.0000 -0.0000 -0.0001 109. H11 (pz) 0.0016 0.0022 -0.0002 0.0000 0.0012 0.0001 -0.0000 -0.0001 110. H12 (S) -0.3568 0.0236 -0.0372 -0.1335 0.0300 -0.0074 0.0004 -0.0040 111. H12 (S) -0.1326 0.0001 -0.0120 -0.0493 0.0084 -0.0034 -0.0005 -0.0026 112. H12 (px) -0.0041 0.0030 0.0017 -0.0014 0.0016 -0.0001 -0.0005 0.0001 113. H12 (py) -0.0145 0.0035 -0.0023 -0.0051 0.0022 -0.0002 0.0001 -0.0000 114. H12 (pz) 0.0037 0.0119 0.0013 0.0010 0.0041 0.0004 0.0001 0.0004 115. H13 (S) 0.0052 0.0009 -0.0041 0.0001 0.0042 0.0005 -0.0002 -0.0012 116. H13 (S) 0.0025 0.0005 -0.0003 0.0009 0.0011 -0.0001 -0.0002 -0.0009 117. H13 (px) 0.0003 -0.0001 -0.0003 0.0003 -0.0002 -0.0000 -0.0000 -0.0001 118. H13 (py) -0.0003 -0.0003 0.0001 0.0000 -0.0003 -0.0000 -0.0000 -0.0000 119. H13 (pz) 0.0001 -0.0003 -0.0004 -0.0003 0.0002 -0.0000 -0.0000 -0.0000 120. H14 (S) 0.0092 0.0354 0.0244 0.0024 -0.0042 0.0119 0.0115 0.0041 121. H14 (S) 0.0233 0.0504 0.0144 0.0065 0.0092 0.0073 0.0035 0.0038 122. H14 (px) 0.0030 -0.0045 -0.0007 0.0012 -0.0023 0.0004 0.0006 -0.0002 123. H14 (py) -0.0028 0.0016 0.0014 -0.0014 0.0006 0.0002 0.0003 -0.0000 124. H14 (pz) 0.0012 -0.0029 -0.0010 0.0007 -0.0018 0.0002 0.0006 0.0000 125. H15 (S) 0.0293 -0.0254 -0.0240 0.0142 -0.0255 0.0014 -0.0006 0.0018 126. H15 (S) 0.0240 -0.0260 -0.0152 0.0129 -0.0193 0.0013 -0.0002 0.0001 127. H15 (px) 0.0005 0.0001 -0.0007 0.0000 -0.0001 0.0000 0.0000 0.0002 128. H15 (py) 0.0012 -0.0006 0.0003 0.0008 -0.0003 0.0000 0.0001 0.0001 129. H15 (pz) -0.0001 0.0004 -0.0001 -0.0001 -0.0004 0.0001 0.0000 -0.0000 130. H16 (S) -0.0070 0.0103 -0.0014 -0.0096 0.0228 -0.0023 -0.0009 0.0012 131. H16 (S) -0.0079 0.0072 0.0002 -0.0057 0.0111 -0.0017 -0.0015 0.0012 132. H16 (px) -0.0005 0.0004 0.0004 0.0001 -0.0001 0.0000 -0.0001 0.0000 133. H16 (py) 0.0013 -0.0013 -0.0004 0.0007 -0.0007 -0.0001 0.0001 0.0002 134. H16 (pz) -0.0009 0.0014 0.0005 -0.0009 0.0015 0.0000 0.0001 -0.0000 135. O17 (S) -0.0057 0.0166 -0.0061 0.0073 -0.0001 0.0016 0.0080 -0.0012 136. O17 (S) 0.0132 -0.0384 0.0210 -0.0075 -0.0076 -0.0032 -0.0162 0.0022 137. O17 (S) 0.0155 -0.0197 0.0186 -0.0107 -0.0020 -0.0016 -0.0181 0.0036 138. O17 (px) -0.0169 0.1464 -0.0571 -0.0373 0.0569 -0.0019 0.0360 0.0046 139. O17 (py) 0.0017 -0.0074 -0.0407 0.0144 0.0100 -0.0021 0.0003 -0.0155 140. O17 (pz) 0.0087 -0.0753 0.0928 0.0143 0.0073 -0.0312 0.0095 -0.0019 141. O17 (px) 0.0113 0.0614 -0.0221 -0.0122 0.0239 -0.0027 0.0210 0.0029 142. O17 (py) -0.0059 -0.0164 -0.0179 0.0102 0.0022 -0.0016 -0.0023 -0.0104 143. O17 (pz) 0.0010 -0.0547 0.0563 0.0068 0.0047 -0.0214 0.0086 -0.0017 144. O17 (d5) 0.0016 0.0063 0.0028 0.0003 0.0025 -0.0002 0.0004 0.0005 145. O17 (d2) -0.0001 -0.0013 -0.0030 -0.0006 -0.0011 0.0002 0.0007 -0.0000 146. O17 (d3) 0.0047 -0.0016 0.0017 0.0024 -0.0001 -0.0007 0.0004 -0.0002 147. O17 (d4) 0.0016 -0.0052 0.0017 0.0009 -0.0022 -0.0000 -0.0005 0.0002 148. O17 (d1) -0.0095 0.0024 -0.0015 -0.0048 0.0014 -0.0004 0.0007 0.0001 149. O18 (S) -0.0015 0.0032 -0.0019 -0.0011 0.0008 0.0003 0.0003 0.0001 150. O18 (S) 0.0020 -0.0065 0.0077 0.0063 -0.0025 -0.0006 -0.0008 -0.0001 151. O18 (S) 0.0043 -0.0074 0.0111 0.0144 -0.0018 -0.0020 -0.0006 -0.0011 152. O18 (px) -0.0097 0.0239 -0.0179 0.0183 0.0014 0.0021 -0.0012 -0.0016 153. O18 (py) -0.0049 0.0243 -0.0025 -0.0102 0.0147 -0.0031 0.0026 -0.0025 154. O18 (pz) 0.0021 0.0040 -0.0272 -0.0086 -0.0154 0.0060 -0.0059 -0.0007 155. O18 (px) -0.0093 0.0194 -0.0139 0.0078 0.0018 0.0023 -0.0011 -0.0007 156. O18 (py) -0.0032 0.0221 -0.0044 -0.0070 0.0118 -0.0019 0.0029 -0.0016 157. O18 (pz) -0.0001 0.0108 -0.0193 -0.0049 -0.0071 0.0048 -0.0046 -0.0006 158. O18 (d5) -0.0000 0.0001 -0.0007 0.0003 -0.0006 0.0001 -0.0001 0.0000 159. O18 (d2) -0.0003 0.0004 0.0005 0.0009 0.0006 -0.0001 0.0001 -0.0001 160. O18 (d3) -0.0000 0.0006 0.0001 -0.0002 0.0001 0.0001 -0.0000 0.0001 161. O18 (d4) 0.0000 -0.0006 0.0003 -0.0009 0.0001 -0.0000 -0.0000 0.0000 162. O18 (d1) 0.0001 -0.0006 -0.0003 0.0003 -0.0001 -0.0000 0.0000 -0.0001 AO 41 42 43 44 45 46 47 48 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0020 -0.0007 -0.0024 0.0051 -0.0002 0.0087 -0.0088 -0.0014 2. C 1 (S) -0.0053 0.0038 0.0035 -0.0094 -0.0080 -0.0222 0.0252 0.0054 3. C 1 (S) -0.0067 0.0018 0.0132 -0.0289 -0.0240 -0.0393 0.0303 0.0211 4. C 1 (px) 0.0063 -0.0111 -0.0047 0.0096 0.0508 0.0129 -0.0130 -0.0050 5. C 1 (py) 0.0044 -0.0092 0.0058 -0.0140 -0.0277 -0.0262 0.0200 0.0042 6. C 1 (pz) 0.0017 0.0003 0.0039 -0.0089 -0.0126 -0.0271 0.0260 -0.0025 7. C 1 (px) 0.0026 -0.0015 -0.0063 0.0159 0.0134 0.0051 -0.0085 0.0123 8. C 1 (py) 0.0018 0.0032 0.0062 -0.0085 -0.0067 -0.0172 -0.0046 0.0160 9. C 1 (pz) 0.0013 0.0005 -0.0015 0.0034 0.0117 0.0039 0.0060 -0.0018 10. C 1 (d5) 0.0006 -0.0009 0.0015 -0.0032 -0.0048 -0.0085 0.0062 -0.0033 11. C 1 (d2) -0.0014 0.0004 0.0003 0.0001 0.0014 -0.0013 0.0001 -0.0009 12. C 1 (d3) -0.0016 -0.0004 0.0011 -0.0025 -0.0026 -0.0041 0.0008 -0.0026 13. C 1 (d4) 0.0005 0.0012 -0.0006 0.0026 0.0017 0.0045 -0.0020 0.0016 14. C 1 (d1) 0.0001 0.0020 0.0010 -0.0021 -0.0009 -0.0070 0.0041 -0.0020 15. C 2 (S) 0.0006 0.0009 0.0105 -0.0186 0.0024 -0.0526 0.0253 -0.0184 16. C 2 (S) -0.0008 -0.0017 -0.0176 0.0240 0.0242 0.1121 -0.0584 0.0388 17. C 2 (S) -0.0000 -0.0053 -0.0042 0.0308 0.0049 0.0942 -0.0223 0.0392 18. C 2 (px) 0.0010 -0.0012 0.0520 -0.1107 -0.0892 -0.2450 0.1080 -0.0874 19. C 2 (py) 0.0019 0.0033 -0.0194 0.0374 0.0489 0.0934 -0.0405 0.0412 20. C 2 (pz) 0.0009 0.0021 0.0206 -0.0459 -0.0182 -0.0902 0.0441 -0.0337 21. C 2 (px) -0.0000 -0.0033 0.0167 -0.0487 -0.0353 -0.1098 0.0469 -0.0597 22. C 2 (py) 0.0011 0.0019 -0.0042 0.0104 0.0225 0.0360 -0.0206 0.0155 23. C 2 (pz) -0.0002 0.0033 0.0074 -0.0240 -0.0060 -0.0562 0.0036 -0.0090 24. C 2 (d5) -0.0000 -0.0001 0.0028 -0.0044 -0.0027 0.0007 0.0005 -0.0100 25. C 2 (d2) -0.0002 0.0002 -0.0041 0.0069 0.0055 0.0090 -0.0053 -0.0096 26. C 2 (d3) -0.0001 0.0002 0.0013 -0.0022 -0.0023 -0.0052 -0.0047 0.0063 27. C 2 (d4) 0.0002 -0.0002 -0.0044 0.0072 0.0071 0.0002 -0.0127 0.0071 28. C 2 (d1) -0.0000 0.0004 0.0051 -0.0080 -0.0036 -0.0068 -0.0110 -0.0055 29. C 3 (S) -0.0032 0.0006 -0.0017 0.0031 0.0044 -0.0019 -0.0046 -0.0013 30. C 3 (S) 0.0035 0.0007 0.0020 -0.0072 -0.0060 0.0026 0.0122 0.0050 31. C 3 (S) 0.0018 0.0013 0.0065 -0.0076 -0.0097 0.0238 0.0061 -0.0088 32. C 3 (px) 0.0184 0.0089 -0.0023 0.0063 -0.0011 -0.0077 -0.0087 -0.0095 33. C 3 (py) 0.0137 -0.0036 0.0043 -0.0103 -0.0165 0.0033 0.0140 0.0001 34. C 3 (pz) -0.0125 0.0051 -0.0013 0.0006 0.0192 -0.0058 -0.0059 -0.0116 35. C 3 (px) 0.0075 0.0010 -0.0010 0.0022 0.0012 -0.0097 -0.0076 -0.0031 36. C 3 (py) 0.0065 -0.0004 0.0061 -0.0078 -0.0111 0.0057 0.0017 -0.0043 37. C 3 (pz) -0.0040 0.0023 -0.0025 0.0015 0.0069 -0.0028 0.0033 -0.0045 38. C 3 (d5) -0.0013 0.0002 0.0003 -0.0001 0.0008 -0.0021 0.0007 -0.0008 39. C 3 (d2) -0.0013 -0.0003 -0.0002 0.0008 0.0021 -0.0001 -0.0007 -0.0004 40. C 3 (d3) 0.0003 -0.0004 -0.0005 0.0009 0.0021 -0.0014 -0.0014 -0.0002 41. C 3 (d4) 0.0039 -0.0003 -0.0002 0.0005 0.0004 -0.0016 -0.0007 -0.0007 42. C 3 (d1) -0.0003 0.0021 -0.0001 0.0006 0.0002 -0.0012 -0.0015 -0.0001 43. C 4 (S) -0.0002 -0.0001 2.0574 -0.0834 -0.1369 0.0010 0.0018 0.0021 44. C 4 (S) 0.0005 0.0006 -0.0834 0.2989 0.1821 -0.0025 -0.0009 -0.0056 45. C 4 (S) 0.0004 0.0002 -0.1369 0.1821 0.1367 0.0118 -0.0594 -0.0153 46. C 4 (px) -0.0016 -0.0012 0.0010 -0.0025 0.0118 0.3826 0.0104 -0.0054 47. C 4 (py) -0.0007 -0.0015 0.0018 -0.0009 -0.0594 0.0104 0.3941 0.0006 48. C 4 (pz) -0.0007 -0.0001 0.0021 -0.0056 -0.0153 -0.0054 0.0006 0.3956 49. C 4 (px) -0.0008 -0.0009 -0.0034 -0.0007 0.0071 0.1578 0.0016 -0.0001 50. C 4 (py) -0.0012 -0.0000 0.0125 -0.0071 -0.0385 -0.0028 0.1842 0.0026 51. C 4 (pz) -0.0010 -0.0008 0.0021 -0.0003 -0.0070 0.0096 0.0148 0.1530 52. C 4 (d5) 0.0005 0.0001 0.0010 -0.0015 0.0002 -0.0088 0.0004 0.0030 53. C 4 (d2) -0.0000 0.0002 -0.0032 0.0025 0.0040 0.0094 -0.0115 -0.0097 54. C 4 (d3) 0.0001 0.0001 -0.0016 0.0012 0.0026 -0.0106 -0.0120 -0.0005 55. C 4 (d4) 0.0002 0.0002 -0.0011 0.0004 0.0014 0.0038 -0.0086 0.0102 56. C 4 (d1) -0.0002 0.0001 0.0004 -0.0005 -0.0006 -0.0091 0.0021 -0.0101 57. C 5 (S) -0.0030 0.0052 -0.0026 0.0024 0.0132 -0.0055 -0.0097 -0.0002 58. C 5 (S) 0.0052 -0.0086 0.0033 -0.0083 -0.0168 0.0168 0.0237 -0.0023 59. C 5 (S) 0.0039 -0.0106 0.0091 -0.0161 -0.0186 0.0241 0.0592 -0.0058 60. C 5 (px) -0.0096 -0.0048 0.0041 -0.0104 -0.0185 0.0040 0.0216 0.0118 61. C 5 (py) -0.0126 -0.0031 0.0096 -0.0241 -0.0450 0.0300 0.0447 0.0111 62. C 5 (pz) 0.0062 -0.0105 0.0031 -0.0099 -0.0169 0.0063 0.0004 0.0007 63. C 5 (px) -0.0048 -0.0041 0.0029 -0.0083 -0.0090 -0.0064 0.0212 0.0199 64. C 5 (py) -0.0064 -0.0019 0.0108 -0.0163 -0.0252 0.0235 0.0391 0.0071 65. C 5 (pz) 0.0040 -0.0058 0.0035 -0.0066 -0.0065 -0.0062 -0.0098 0.0176 66. C 5 (d5) -0.0000 0.0001 0.0010 -0.0018 -0.0004 0.0019 0.0036 0.0041 67. C 5 (d2) 0.0001 0.0001 -0.0002 0.0010 0.0007 -0.0009 -0.0018 -0.0014 68. C 5 (d3) 0.0009 0.0005 -0.0018 0.0044 0.0042 -0.0048 -0.0057 -0.0065 69. C 5 (d4) 0.0012 -0.0001 0.0001 -0.0009 -0.0005 0.0017 0.0036 0.0014 70. C 5 (d1) -0.0002 0.0001 -0.0008 0.0020 0.0029 -0.0034 -0.0052 -0.0040 71. C 6 (S) 0.0017 0.0008 0.0111 -0.0193 0.0037 0.0276 0.0391 0.0390 72. C 6 (S) -0.0044 -0.0014 -0.0179 0.0252 0.0251 -0.0556 -0.0844 -0.0828 73. C 6 (S) -0.0042 0.0019 -0.0064 0.0309 0.0195 -0.0529 -0.0645 -0.0750 74. C 6 (px) 0.0046 0.0002 -0.0300 0.0599 0.0777 -0.0620 -0.0951 -0.1000 75. C 6 (py) 0.0107 0.0041 -0.0340 0.0705 0.0667 -0.0882 -0.1087 -0.1241 76. C 6 (pz) -0.0062 -0.0009 -0.0427 0.0948 0.0601 -0.1028 -0.1374 -0.1414 77. C 6 (px) 0.0010 0.0011 -0.0091 0.0272 0.0300 -0.0256 -0.0301 -0.0557 78. C 6 (py) 0.0054 0.0001 -0.0080 0.0250 0.0240 -0.0298 -0.0267 -0.0615 79. C 6 (pz) -0.0037 0.0010 -0.0176 0.0446 0.0231 -0.0589 -0.0565 -0.0702 80. C 6 (d5) 0.0001 -0.0002 -0.0011 0.0016 0.0020 -0.0086 -0.0081 0.0108 81. C 6 (d2) -0.0002 0.0003 -0.0044 0.0077 0.0059 0.0031 -0.0106 -0.0062 82. C 6 (d3) 0.0003 0.0005 -0.0060 0.0103 0.0080 -0.0120 -0.0031 -0.0022 83. C 6 (d4) 0.0002 0.0002 0.0017 -0.0029 0.0001 0.0079 -0.0091 0.0040 84. C 6 (d1) 0.0001 -0.0002 -0.0050 0.0082 0.0054 0.0012 0.0012 -0.0123 85. H 7 (S) 0.0014 0.0017 0.0084 -0.0284 -0.0088 -0.0488 -0.0137 -0.0023 86. H 7 (S) 0.0001 0.0034 0.0030 -0.0075 -0.0002 -0.0367 -0.0227 0.0039 87. H 7 (px) -0.0001 -0.0000 0.0011 -0.0013 -0.0015 -0.0060 0.0017 -0.0012 88. H 7 (py) 0.0000 0.0001 -0.0002 0.0014 0.0008 0.0029 -0.0014 0.0006 89. H 7 (pz) 0.0001 0.0001 0.0007 -0.0012 -0.0007 -0.0023 0.0017 -0.0014 90. H 8 (S) 0.0013 0.0005 -0.0689 0.1356 0.0605 -0.2101 0.0555 0.2771 91. H 8 (S) 0.0014 -0.0003 -0.0039 0.0135 -0.0005 -0.0947 0.0204 0.1284 92. H 8 (px) -0.0000 0.0000 -0.0072 0.0102 0.0055 0.0010 0.0034 0.0116 93. H 8 (py) -0.0001 -0.0001 0.0011 -0.0021 -0.0026 0.0042 0.0110 -0.0051 94. H 8 (pz) -0.0000 -0.0000 0.0096 -0.0135 -0.0072 0.0113 -0.0045 -0.0045 95. H 9 (S) -0.0037 0.0032 0.0009 -0.0053 0.0091 -0.0080 0.0051 -0.0111 96. H 9 (S) -0.0026 0.0004 0.0000 -0.0004 0.0079 -0.0144 0.0004 -0.0038 97. H 9 (px) 0.0004 0.0002 0.0000 -0.0001 -0.0002 -0.0001 0.0002 -0.0012 98. H 9 (py) 0.0005 -0.0003 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0001 99. H 9 (pz) -0.0003 -0.0001 -0.0002 0.0007 0.0003 -0.0001 -0.0012 -0.0002 100. H10 (S) 0.0120 -0.0063 0.0025 -0.0068 -0.0105 0.0115 0.0077 -0.0024 101. H10 (S) 0.0045 -0.0011 0.0003 -0.0039 -0.0031 -0.0001 0.0064 0.0078 102. H10 (px) 0.0005 -0.0007 0.0002 -0.0006 -0.0013 0.0013 0.0010 -0.0005 103. H10 (py) -0.0005 0.0000 -0.0000 -0.0008 -0.0013 0.0010 0.0017 0.0007 104. H10 (pz) -0.0003 0.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0005 0.0004 105. H11 (S) -0.0002 -0.0002 0.0080 -0.0258 -0.0073 -0.0151 0.0192 -0.0427 106. H11 (S) 0.0006 -0.0006 0.0052 -0.0100 -0.0042 -0.0061 0.0262 -0.0494 107. H11 (px) 0.0001 0.0000 0.0011 -0.0024 -0.0024 -0.0069 0.0030 -0.0023 108. H11 (py) -0.0000 0.0001 -0.0004 0.0007 0.0015 0.0025 -0.0019 0.0020 109. H11 (pz) -0.0000 0.0001 0.0003 0.0002 -0.0003 -0.0016 0.0013 -0.0014 110. H12 (S) -0.0162 0.0046 -0.0014 0.0030 0.0082 0.0019 -0.0037 0.0033 111. H12 (S) -0.0070 0.0023 0.0017 -0.0012 -0.0017 0.0046 -0.0022 -0.0002 112. H12 (px) 0.0002 0.0003 -0.0001 0.0002 0.0001 -0.0003 -0.0000 -0.0003 113. H12 (py) -0.0005 0.0000 0.0001 -0.0001 0.0007 -0.0004 0.0000 0.0002 114. H12 (pz) -0.0002 0.0002 0.0000 0.0000 0.0005 -0.0002 -0.0003 -0.0003 115. H13 (S) -0.0015 -0.0016 -0.0701 0.1411 0.0463 0.0707 0.3085 -0.1585 116. H13 (S) -0.0014 -0.0016 -0.0054 0.0180 -0.0069 0.0339 0.1275 -0.0687 117. H13 (px) -0.0001 0.0000 0.0028 -0.0037 -0.0015 0.0100 -0.0037 0.0006 118. H13 (py) -0.0001 0.0000 0.0103 -0.0148 -0.0082 -0.0041 -0.0098 0.0103 119. H13 (pz) -0.0000 -0.0000 -0.0058 0.0078 0.0033 0.0006 0.0100 0.0076 120. H14 (S) 0.0076 0.0056 -0.0096 0.0250 0.0383 -0.0264 -0.0359 -0.0206 121. H14 (S) 0.0023 0.0030 -0.0057 0.0174 0.0240 -0.0282 -0.0331 -0.0127 122. H14 (px) -0.0001 -0.0000 0.0000 0.0002 -0.0000 -0.0001 0.0006 -0.0000 123. H14 (py) 0.0001 0.0000 -0.0002 0.0005 0.0002 0.0002 0.0013 0.0004 124. H14 (pz) 0.0006 -0.0001 -0.0001 0.0003 0.0008 -0.0003 -0.0008 0.0002 125. H15 (S) 0.0008 0.0010 0.0099 -0.0282 -0.0306 0.0310 0.0049 0.0276 126. H15 (S) 0.0002 0.0009 0.0038 -0.0095 -0.0116 0.0379 -0.0033 0.0247 127. H15 (px) 0.0002 0.0000 -0.0011 0.0009 0.0010 -0.0027 -0.0021 -0.0020 128. H15 (py) 0.0003 0.0001 -0.0006 0.0017 0.0024 -0.0021 -0.0043 -0.0032 129. H15 (pz) -0.0002 -0.0000 -0.0010 0.0019 0.0009 -0.0024 -0.0035 -0.0044 130. H16 (S) 0.0036 -0.0009 0.0087 -0.0316 -0.0010 -0.0009 0.0206 0.0452 131. H16 (S) 0.0025 -0.0009 0.0060 -0.0152 -0.0074 -0.0209 0.0277 0.0468 132. H16 (px) 0.0000 0.0000 -0.0002 0.0016 0.0011 -0.0030 -0.0024 -0.0017 133. H16 (py) 0.0004 0.0000 -0.0005 0.0011 0.0016 -0.0022 -0.0039 -0.0028 134. H16 (pz) -0.0001 -0.0000 -0.0005 0.0007 0.0019 -0.0022 -0.0029 -0.0045 135. O17 (S) -0.0074 0.0016 0.0003 -0.0005 0.0002 -0.0005 0.0011 -0.0003 136. O17 (S) 0.0163 -0.0036 -0.0003 0.0013 0.0052 0.0021 -0.0041 -0.0015 137. O17 (S) 0.0165 -0.0052 -0.0046 0.0097 0.0165 0.0045 -0.0102 0.0096 138. O17 (px) -0.0173 -0.0090 -0.0027 0.0039 0.0281 0.0130 -0.0088 0.0044 139. O17 (py) -0.0085 0.0309 0.0021 -0.0022 -0.0184 -0.0055 0.0062 0.0002 140. O17 (pz) 0.0292 0.0023 -0.0027 0.0066 0.0049 0.0115 -0.0100 0.0101 141. O17 (px) -0.0059 -0.0070 -0.0003 0.0025 0.0179 0.0092 -0.0122 0.0040 142. O17 (py) -0.0039 0.0210 -0.0009 0.0025 -0.0085 -0.0020 0.0011 0.0015 143. O17 (pz) 0.0183 0.0011 -0.0016 0.0036 0.0020 0.0084 -0.0073 0.0088 144. O17 (d5) 0.0003 -0.0005 -0.0000 0.0001 0.0008 -0.0001 -0.0003 -0.0003 145. O17 (d2) -0.0007 -0.0003 0.0000 -0.0000 0.0003 -0.0001 0.0002 0.0001 146. O17 (d3) 0.0007 0.0004 0.0001 -0.0001 -0.0004 -0.0002 0.0004 0.0001 147. O17 (d4) 0.0008 -0.0008 -0.0000 0.0001 0.0009 0.0006 -0.0002 -0.0001 148. O17 (d1) -0.0005 -0.0003 -0.0000 0.0003 0.0014 0.0004 -0.0003 0.0003 149. O18 (S) -0.0003 -0.0001 0.0006 -0.0013 0.0019 -0.0030 0.0016 0.0002 150. O18 (S) 0.0006 0.0006 -0.0007 0.0039 -0.0101 0.0065 -0.0044 0.0012 151. O18 (S) 0.0008 0.0032 -0.0024 0.0051 -0.0177 0.0158 -0.0050 -0.0120 152. O18 (px) -0.0054 0.0069 -0.0020 0.0057 -0.0177 0.0079 -0.0043 0.0042 153. O18 (py) 0.0007 0.0032 -0.0014 0.0050 0.0159 0.0108 -0.0022 0.0034 154. O18 (pz) -0.0029 0.0013 -0.0108 0.0228 0.0667 0.0480 -0.0290 0.0098 155. O18 (px) -0.0043 0.0039 -0.0004 0.0025 -0.0093 0.0063 -0.0041 0.0053 156. O18 (py) -0.0003 0.0018 -0.0035 0.0069 0.0150 0.0137 -0.0024 0.0008 157. O18 (pz) -0.0028 0.0018 -0.0075 0.0153 0.0427 0.0355 -0.0224 0.0063 158. O18 (d5) -0.0001 0.0001 -0.0003 0.0005 0.0012 0.0006 -0.0002 0.0001 159. O18 (d2) -0.0000 0.0002 0.0003 -0.0005 -0.0028 -0.0009 0.0005 -0.0001 160. O18 (d3) -0.0000 -0.0001 0.0000 -0.0001 -0.0000 -0.0003 0.0002 0.0002 161. O18 (d4) 0.0001 -0.0001 0.0000 -0.0001 0.0006 0.0001 -0.0000 -0.0001 162. O18 (d1) -0.0000 0.0001 0.0000 0.0000 0.0001 -0.0001 -0.0003 -0.0003 AO 49 50 51 52 53 54 55 56 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0087 -0.0003 0.0003 0.0010 0.0022 0.0002 0.0008 0.0013 2. C 1 (S) -0.0156 0.0091 0.0028 -0.0025 -0.0045 -0.0007 -0.0017 -0.0035 3. C 1 (S) -0.0162 0.0146 0.0077 0.0004 -0.0057 0.0013 -0.0019 -0.0038 4. C 1 (px) 0.0117 -0.0319 0.0054 0.0027 0.0029 -0.0003 -0.0004 0.0038 5. C 1 (py) -0.0211 0.0185 0.0069 -0.0028 -0.0065 0.0000 -0.0005 -0.0061 6. C 1 (pz) -0.0098 0.0246 -0.0002 -0.0016 -0.0049 -0.0001 -0.0024 -0.0034 7. C 1 (px) 0.0034 -0.0016 0.0050 -0.0002 0.0010 -0.0001 0.0013 0.0011 8. C 1 (py) -0.0076 -0.0021 0.0054 0.0008 -0.0001 0.0005 0.0007 -0.0002 9. C 1 (pz) 0.0038 -0.0009 0.0008 -0.0001 -0.0002 -0.0005 -0.0010 -0.0005 10. C 1 (d5) -0.0046 0.0027 -0.0014 0.0004 -0.0001 -0.0003 -0.0006 -0.0000 11. C 1 (d2) 0.0004 0.0006 -0.0000 -0.0001 -0.0002 0.0003 0.0002 0.0002 12. C 1 (d3) -0.0022 0.0013 -0.0006 -0.0003 -0.0002 -0.0000 0.0001 -0.0004 13. C 1 (d4) 0.0021 -0.0010 0.0018 0.0002 0.0002 -0.0003 -0.0005 -0.0003 14. C 1 (d1) -0.0017 0.0017 -0.0013 0.0006 0.0006 0.0001 0.0000 0.0012 15. C 2 (S) -0.0152 0.0067 -0.0075 0.0031 -0.0051 0.0015 -0.0054 0.0043 16. C 2 (S) 0.0455 -0.0273 0.0143 -0.0050 0.0084 -0.0026 0.0089 -0.0075 17. C 2 (S) 0.0259 0.0004 0.0152 -0.0072 0.0036 -0.0040 0.0078 -0.0079 18. C 2 (px) -0.0969 0.0605 -0.0425 0.0013 -0.0104 0.0074 -0.0007 0.0107 19. C 2 (py) 0.0522 -0.0301 0.0089 -0.0022 0.0070 0.0039 0.0130 0.0073 20. C 2 (pz) -0.0298 0.0082 -0.0100 0.0102 0.0092 -0.0050 -0.0073 0.0058 21. C 2 (px) -0.0409 0.0236 -0.0248 0.0009 -0.0052 0.0036 -0.0023 0.0049 22. C 2 (py) 0.0218 -0.0189 0.0027 -0.0001 0.0039 0.0019 0.0055 0.0037 23. C 2 (pz) -0.0168 -0.0049 -0.0038 0.0055 0.0040 -0.0004 -0.0026 0.0032 24. C 2 (d5) -0.0001 -0.0001 -0.0036 0.0002 0.0005 -0.0003 -0.0005 0.0001 25. C 2 (d2) 0.0039 -0.0026 -0.0037 -0.0003 0.0007 -0.0000 -0.0000 0.0001 26. C 2 (d3) -0.0026 -0.0012 0.0020 -0.0002 -0.0006 0.0004 0.0003 -0.0004 27. C 2 (d4) 0.0005 -0.0067 0.0024 0.0001 0.0003 0.0005 0.0006 -0.0001 28. C 2 (d1) -0.0025 -0.0048 -0.0033 0.0001 0.0005 0.0006 0.0005 0.0007 29. C 3 (S) -0.0016 -0.0033 -0.0004 -0.0000 0.0001 0.0002 0.0000 0.0002 30. C 3 (S) 0.0019 0.0050 0.0014 0.0000 0.0001 -0.0001 0.0007 0.0003 31. C 3 (S) 0.0044 0.0042 -0.0037 -0.0010 0.0024 -0.0021 0.0014 -0.0001 32. C 3 (px) -0.0013 -0.0013 -0.0048 -0.0016 -0.0014 0.0010 -0.0008 0.0010 33. C 3 (py) -0.0124 0.0068 0.0016 0.0004 -0.0001 -0.0010 0.0010 0.0006 34. C 3 (pz) -0.0025 -0.0065 -0.0072 -0.0009 -0.0017 0.0009 -0.0001 0.0017 35. C 3 (px) -0.0042 -0.0027 -0.0026 -0.0005 -0.0010 0.0006 -0.0009 0.0007 36. C 3 (py) -0.0034 0.0020 -0.0011 0.0004 0.0007 -0.0010 0.0002 -0.0001 37. C 3 (pz) 0.0028 -0.0004 -0.0031 -0.0002 -0.0013 0.0013 -0.0003 0.0013 38. C 3 (d5) -0.0023 0.0009 -0.0003 -0.0001 -0.0001 -0.0001 0.0001 -0.0000 39. C 3 (d2) -0.0008 -0.0007 -0.0011 0.0000 0.0000 0.0000 -0.0000 0.0001 40. C 3 (d3) -0.0012 -0.0014 -0.0003 0.0002 -0.0001 0.0000 0.0002 -0.0002 41. C 3 (d4) -0.0008 -0.0012 -0.0010 0.0005 -0.0000 0.0001 0.0002 -0.0002 42. C 3 (d1) -0.0009 -0.0000 -0.0008 0.0001 0.0002 0.0001 0.0002 0.0001 43. C 4 (S) -0.0034 0.0125 0.0021 0.0010 -0.0032 -0.0016 -0.0011 0.0004 44. C 4 (S) -0.0007 -0.0071 -0.0003 -0.0015 0.0025 0.0012 0.0004 -0.0005 45. C 4 (S) 0.0071 -0.0385 -0.0070 0.0002 0.0040 0.0026 0.0014 -0.0006 46. C 4 (px) 0.1578 -0.0028 0.0096 -0.0088 0.0094 -0.0106 0.0038 -0.0091 47. C 4 (py) 0.0016 0.1842 0.0148 0.0004 -0.0115 -0.0120 -0.0086 0.0021 48. C 4 (pz) -0.0001 0.0026 0.1530 0.0030 -0.0097 -0.0005 0.0102 -0.0101 49. C 4 (px) 0.0699 -0.0035 0.0055 -0.0032 0.0034 -0.0035 0.0010 -0.0034 50. C 4 (py) -0.0035 0.0909 0.0074 -0.0008 -0.0060 -0.0055 -0.0041 0.0012 51. C 4 (pz) 0.0055 0.0074 0.0618 0.0008 -0.0040 -0.0012 0.0030 -0.0042 52. C 4 (d5) -0.0032 -0.0008 0.0008 0.0011 -0.0001 0.0004 -0.0002 -0.0001 53. C 4 (d2) 0.0034 -0.0060 -0.0040 -0.0001 0.0019 -0.0002 0.0005 0.0002 54. C 4 (d3) -0.0035 -0.0055 -0.0012 0.0004 -0.0002 0.0012 0.0002 0.0003 55. C 4 (d4) 0.0010 -0.0041 0.0030 -0.0002 0.0005 0.0002 0.0015 -0.0002 56. C 4 (d1) -0.0034 0.0012 -0.0042 -0.0001 0.0002 0.0003 -0.0002 0.0011 57. C 5 (S) -0.0059 -0.0130 0.0020 0.0015 0.0005 0.0001 0.0009 -0.0008 58. C 5 (S) 0.0107 0.0180 -0.0031 -0.0035 -0.0010 -0.0014 -0.0028 0.0020 59. C 5 (S) 0.0138 0.0282 -0.0011 -0.0021 -0.0016 -0.0018 -0.0034 0.0023 60. C 5 (px) -0.0056 0.0192 0.0108 -0.0030 0.0001 -0.0007 -0.0032 0.0029 61. C 5 (py) 0.0312 0.0325 0.0201 -0.0083 -0.0014 -0.0010 -0.0062 0.0063 62. C 5 (pz) 0.0168 -0.0132 0.0095 0.0043 0.0014 0.0005 0.0015 -0.0019 63. C 5 (px) -0.0028 0.0122 0.0111 -0.0006 -0.0015 0.0005 -0.0014 0.0013 64. C 5 (py) 0.0154 0.0232 0.0115 -0.0041 -0.0009 -0.0017 -0.0026 0.0024 65. C 5 (pz) 0.0024 -0.0102 0.0087 0.0020 -0.0003 0.0010 0.0014 -0.0010 66. C 5 (d5) 0.0004 0.0012 0.0015 0.0003 -0.0003 -0.0001 0.0001 -0.0004 67. C 5 (d2) -0.0022 -0.0003 -0.0010 -0.0003 0.0003 -0.0003 0.0003 0.0002 68. C 5 (d3) -0.0027 -0.0029 -0.0032 -0.0001 -0.0000 0.0000 -0.0000 0.0001 69. C 5 (d4) 0.0013 0.0008 0.0009 0.0004 -0.0005 0.0000 -0.0001 -0.0004 70. C 5 (d1) -0.0006 -0.0025 -0.0017 0.0000 -0.0002 0.0005 -0.0005 0.0003 71. C 6 (S) 0.0051 0.0099 0.0143 -0.0015 -0.0055 -0.0060 0.0001 -0.0039 72. C 6 (S) -0.0177 -0.0356 -0.0378 0.0026 0.0088 0.0097 -0.0005 0.0066 73. C 6 (S) -0.0137 -0.0222 -0.0333 0.0002 0.0053 0.0071 -0.0019 0.0064 74. C 6 (px) -0.0018 -0.0591 -0.0413 0.0087 -0.0060 0.0118 -0.0096 -0.0011 75. C 6 (py) -0.0551 -0.0625 -0.0617 0.0063 0.0115 0.0031 0.0089 0.0005 76. C 6 (pz) -0.0417 -0.0527 -0.0553 -0.0107 0.0048 0.0016 -0.0039 0.0106 77. C 6 (px) -0.0015 -0.0181 -0.0215 0.0032 -0.0022 0.0044 -0.0045 0.0002 78. C 6 (py) -0.0195 -0.0198 -0.0275 0.0030 0.0049 0.0004 0.0028 0.0002 79. C 6 (pz) -0.0220 -0.0185 -0.0277 -0.0051 0.0019 0.0013 -0.0020 0.0057 80. C 6 (d5) -0.0025 -0.0043 0.0039 0.0006 -0.0004 0.0007 0.0003 -0.0002 81. C 6 (d2) -0.0003 -0.0046 -0.0029 -0.0005 0.0010 -0.0001 0.0005 0.0001 82. C 6 (d3) -0.0053 -0.0019 -0.0017 0.0005 -0.0003 0.0005 -0.0001 -0.0000 83. C 6 (d4) 0.0036 -0.0051 0.0015 0.0003 0.0004 0.0002 0.0007 -0.0006 84. C 6 (d1) 0.0013 0.0005 -0.0046 -0.0004 0.0000 -0.0000 -0.0006 0.0004 85. H 7 (S) -0.0097 -0.0054 -0.0129 -0.0030 0.0019 0.0071 0.0128 0.0074 86. H 7 (S) -0.0106 -0.0081 -0.0046 -0.0002 0.0006 0.0038 0.0046 0.0039 87. H 7 (px) -0.0029 0.0010 -0.0001 0.0003 -0.0005 -0.0001 -0.0008 -0.0000 88. H 7 (py) 0.0010 -0.0008 0.0005 0.0001 -0.0001 -0.0001 -0.0004 -0.0001 89. H 7 (pz) -0.0008 0.0005 -0.0005 0.0002 0.0003 -0.0002 -0.0002 0.0001 90. H 8 (S) -0.0837 0.0279 0.1032 0.0068 -0.0140 0.0055 0.0040 -0.0028 91. H 8 (S) -0.0357 0.0108 0.0467 0.0040 -0.0080 0.0038 0.0020 -0.0020 92. H 8 (px) 0.0003 0.0014 0.0047 0.0000 -0.0002 -0.0002 0.0003 -0.0003 93. H 8 (py) 0.0017 0.0050 -0.0014 -0.0001 -0.0001 -0.0004 -0.0004 0.0001 94. H 8 (pz) 0.0046 -0.0020 -0.0017 -0.0002 0.0004 -0.0002 0.0001 -0.0002 95. H 9 (S) -0.0106 0.0003 -0.0057 -0.0004 -0.0012 -0.0002 0.0004 0.0011 96. H 9 (S) -0.0120 -0.0001 -0.0017 0.0002 -0.0008 -0.0004 0.0001 -0.0001 97. H 9 (px) 0.0001 0.0001 -0.0004 0.0000 0.0001 -0.0001 -0.0001 0.0000 98. H 9 (py) -0.0004 -0.0001 0.0002 0.0001 0.0002 -0.0001 -0.0000 -0.0001 99. H 9 (pz) 0.0001 -0.0003 -0.0001 -0.0000 0.0001 0.0000 -0.0000 -0.0001 100. H10 (S) 0.0242 -0.0058 0.0010 0.0028 -0.0011 0.0007 0.0002 -0.0020 101. H10 (S) 0.0110 -0.0026 0.0052 0.0026 -0.0016 0.0013 -0.0002 -0.0016 102. H10 (px) 0.0013 0.0003 0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 103. H10 (py) 0.0009 0.0011 0.0008 -0.0002 -0.0001 -0.0001 -0.0002 0.0002 104. H10 (pz) -0.0003 0.0001 0.0005 0.0001 0.0000 0.0000 -0.0000 -0.0000 105. H11 (S) -0.0048 -0.0007 -0.0110 0.0064 0.0118 -0.0076 -0.0059 -0.0007 106. H11 (S) -0.0022 0.0070 -0.0160 0.0028 0.0045 -0.0035 -0.0046 0.0013 107. H11 (px) -0.0027 0.0018 -0.0012 0.0000 -0.0002 0.0002 0.0000 0.0003 108. H11 (py) 0.0016 -0.0013 0.0007 0.0000 0.0005 0.0000 0.0004 0.0001 109. H11 (pz) -0.0006 0.0009 -0.0007 -0.0002 -0.0007 0.0004 -0.0000 0.0004 110. H12 (S) 0.0139 -0.0010 0.0006 -0.0008 0.0005 0.0006 -0.0011 0.0003 111. H12 (S) 0.0082 0.0011 0.0009 -0.0007 0.0004 -0.0001 -0.0013 0.0004 112. H12 (px) 0.0001 0.0000 -0.0001 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 113. H12 (py) 0.0003 -0.0002 -0.0001 0.0001 0.0000 0.0000 0.0000 -0.0000 114. H12 (pz) -0.0003 -0.0002 -0.0002 -0.0000 -0.0001 0.0000 -0.0000 0.0000 115. H13 (S) 0.0269 0.1398 -0.0453 -0.0034 -0.0025 -0.0110 -0.0115 0.0039 116. H13 (S) 0.0133 0.0586 -0.0184 -0.0016 -0.0011 -0.0055 -0.0062 0.0016 117. H13 (px) 0.0041 -0.0018 0.0004 -0.0002 0.0003 -0.0002 0.0002 -0.0002 118. H13 (py) -0.0016 -0.0041 0.0035 0.0002 -0.0002 0.0003 0.0003 -0.0002 119. H13 (pz) 0.0003 0.0044 0.0033 0.0001 -0.0004 -0.0002 0.0000 -0.0002 120. H14 (S) -0.0277 -0.0127 -0.0259 0.0003 -0.0004 0.0003 0.0019 -0.0011 121. H14 (S) -0.0206 -0.0142 -0.0126 0.0002 -0.0001 0.0010 0.0016 -0.0002 122. H14 (px) -0.0007 0.0008 -0.0002 -0.0001 0.0000 -0.0001 -0.0001 0.0000 123. H14 (py) 0.0001 0.0011 -0.0002 -0.0002 -0.0002 -0.0000 -0.0001 0.0001 124. H14 (pz) -0.0004 -0.0004 -0.0007 0.0001 -0.0000 0.0000 0.0002 -0.0002 125. H15 (S) -0.0108 0.0064 0.0044 0.0005 0.0128 -0.0030 0.0123 0.0001 126. H15 (S) 0.0041 0.0009 0.0079 -0.0010 0.0051 -0.0025 0.0059 -0.0013 127. H15 (px) -0.0016 -0.0011 -0.0014 0.0004 0.0006 0.0004 0.0004 0.0001 128. H15 (py) -0.0007 -0.0024 -0.0014 0.0001 -0.0002 0.0001 -0.0001 -0.0001 129. H15 (pz) -0.0017 -0.0012 -0.0019 -0.0003 0.0006 -0.0000 0.0002 0.0004 130. H16 (S) 0.0195 -0.0026 0.0157 0.0132 -0.0054 0.0102 -0.0036 -0.0049 131. H16 (S) 0.0005 0.0075 0.0181 0.0058 -0.0046 0.0033 -0.0013 -0.0026 132. H16 (px) -0.0012 -0.0011 -0.0006 -0.0003 -0.0002 -0.0002 -0.0001 0.0001 133. H16 (py) -0.0013 -0.0022 -0.0016 0.0003 0.0003 0.0003 0.0003 -0.0000 134. H16 (pz) 0.0002 -0.0017 -0.0020 0.0005 0.0000 0.0007 -0.0004 0.0001 135. O17 (S) -0.0027 -0.0007 0.0003 -0.0003 -0.0006 -0.0000 -0.0005 -0.0003 136. O17 (S) 0.0043 -0.0023 0.0003 0.0009 0.0012 -0.0001 0.0010 0.0007 137. O17 (S) 0.0075 -0.0066 0.0057 0.0016 0.0024 0.0001 0.0028 0.0018 138. O17 (px) 0.0049 -0.0133 -0.0040 0.0004 0.0010 0.0001 -0.0002 0.0020 139. O17 (py) 0.0024 0.0110 -0.0077 0.0003 0.0035 0.0005 0.0013 0.0037 140. O17 (pz) 0.0090 -0.0124 -0.0084 0.0004 -0.0004 0.0017 -0.0007 0.0020 141. O17 (px) 0.0019 -0.0121 -0.0020 0.0003 0.0011 -0.0002 -0.0001 0.0012 142. O17 (py) 0.0027 0.0057 -0.0043 0.0002 0.0029 0.0002 0.0013 0.0030 143. O17 (pz) 0.0064 -0.0086 -0.0056 0.0004 -0.0002 0.0014 -0.0003 0.0015 144. O17 (d5) -0.0001 -0.0005 -0.0002 0.0000 -0.0001 0.0000 -0.0000 0.0000 145. O17 (d2) -0.0001 0.0001 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 146. O17 (d3) -0.0001 0.0003 -0.0003 -0.0000 -0.0000 0.0000 -0.0000 0.0000 147. O17 (d4) 0.0003 -0.0006 0.0003 0.0001 0.0000 -0.0000 0.0000 0.0000 148. O17 (d1) 0.0004 -0.0006 -0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0000 149. O18 (S) -0.0021 -0.0017 -0.0012 0.0000 -0.0003 0.0004 0.0003 -0.0001 150. O18 (S) 0.0034 0.0075 0.0003 0.0000 0.0007 -0.0004 -0.0004 0.0004 151. O18 (S) 0.0073 0.0132 -0.0059 -0.0005 0.0015 -0.0009 -0.0008 0.0003 152. O18 (px) 0.0092 0.0265 0.0003 -0.0018 -0.0016 0.0010 0.0009 -0.0016 153. O18 (py) 0.0075 -0.0059 0.0043 0.0034 0.0053 -0.0017 -0.0004 0.0033 154. O18 (pz) 0.0300 -0.0328 0.0147 0.0005 0.0021 -0.0004 0.0003 0.0004 155. O18 (px) 0.0068 0.0146 0.0020 -0.0009 -0.0011 0.0007 0.0005 -0.0012 156. O18 (py) 0.0083 -0.0053 0.0025 0.0025 0.0043 -0.0014 -0.0004 0.0026 157. O18 (pz) 0.0216 -0.0217 0.0094 0.0002 0.0015 -0.0001 0.0004 0.0002 158. O18 (d5) 0.0006 0.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 159. O18 (d2) -0.0006 0.0016 -0.0005 -0.0000 -0.0000 0.0000 0.0000 -0.0001 160. O18 (d3) -0.0002 0.0001 0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 161. O18 (d4) -0.0002 -0.0010 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0001 162. O18 (d1) 0.0001 -0.0002 -0.0003 -0.0000 -0.0000 0.0001 0.0000 0.0001 AO 57 58 59 60 61 62 63 64 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0002 0.0009 -0.0113 0.0003 -0.0007 0.0006 -0.0041 -0.0090 2. C 1 (S) -0.0003 0.0016 0.0082 0.0014 0.0028 -0.0030 0.0019 0.0112 3. C 1 (S) 0.0030 -0.0050 0.0043 -0.0102 0.0062 0.0195 0.0025 0.0037 4. C 1 (px) -0.0035 0.0045 0.0306 0.0140 -0.0044 0.0060 0.0150 0.0101 5. C 1 (py) 0.0011 -0.0025 0.0027 -0.0081 0.0057 -0.0005 0.0009 0.0101 6. C 1 (pz) -0.0039 0.0105 0.0021 0.0183 -0.0056 0.0081 0.0069 -0.0056 7. C 1 (px) -0.0049 0.0078 0.0033 0.0182 -0.0118 -0.0053 0.0076 -0.0057 8. C 1 (py) 0.0001 -0.0012 -0.0052 -0.0116 -0.0043 -0.0037 -0.0072 -0.0055 9. C 1 (pz) -0.0024 0.0083 0.0083 0.0111 -0.0050 0.0091 0.0031 -0.0017 10. C 1 (d5) -0.0008 0.0018 0.0046 0.0017 -0.0001 -0.0004 0.0003 -0.0008 11. C 1 (d2) 0.0007 -0.0020 -0.0053 -0.0014 0.0014 -0.0014 0.0006 0.0019 12. C 1 (d3) 0.0008 -0.0021 -0.0059 -0.0023 0.0020 -0.0012 -0.0005 0.0035 13. C 1 (d4) 0.0011 -0.0025 -0.0103 -0.0064 0.0026 -0.0019 -0.0061 0.0025 14. C 1 (d1) 0.0002 -0.0009 -0.0003 -0.0021 0.0005 -0.0003 -0.0004 -0.0014 15. C 2 (S) -0.0004 0.0023 -0.0106 0.0010 0.0028 -0.0008 -0.0045 -0.0027 16. C 2 (S) 0.0013 0.0002 0.0002 -0.0040 -0.0039 0.0061 0.0002 -0.0022 17. C 2 (S) -0.0020 -0.0022 -0.0066 0.0144 -0.0155 -0.0182 0.0037 0.0033 18. C 2 (px) -0.0030 0.0022 0.0199 0.0092 0.0068 -0.0021 0.0234 0.0030 19. C 2 (py) 0.0003 -0.0047 0.0033 -0.0015 -0.0033 -0.0001 0.0079 -0.0080 20. C 2 (pz) -0.0014 0.0038 0.0091 0.0030 0.0078 0.0027 -0.0014 -0.0036 21. C 2 (px) 0.0009 0.0032 0.0132 -0.0015 0.0155 0.0098 0.0107 0.0079 22. C 2 (py) 0.0017 0.0014 0.0064 -0.0007 -0.0050 0.0101 0.0025 -0.0065 23. C 2 (pz) 0.0015 -0.0027 -0.0056 -0.0107 0.0032 0.0025 -0.0056 -0.0044 24. C 2 (d5) 0.0001 0.0000 0.0003 -0.0015 0.0004 0.0000 -0.0013 0.0003 25. C 2 (d2) 0.0002 -0.0002 -0.0010 -0.0001 -0.0005 -0.0002 -0.0010 -0.0007 26. C 2 (d3) 0.0001 -0.0006 -0.0015 -0.0005 -0.0008 -0.0001 0.0000 -0.0005 27. C 2 (d4) 0.0002 -0.0011 -0.0020 -0.0009 -0.0025 -0.0002 -0.0003 -0.0016 28. C 2 (d1) 0.0004 -0.0013 -0.0024 -0.0011 -0.0016 -0.0002 -0.0006 -0.0016 29. C 3 (S) 0.0112 -0.0210 0.0019 -0.0502 0.0280 -0.0318 -0.0130 0.0095 30. C 3 (S) -0.0202 0.0295 0.0266 0.1129 -0.0588 0.0698 0.0452 -0.0239 31. C 3 (S) -0.0009 0.0320 0.0135 0.0865 -0.0631 0.0496 0.0253 -0.0228 32. C 3 (px) 0.0409 -0.0811 -0.0807 -0.1502 0.1017 -0.1295 -0.0756 0.0399 33. C 3 (py) -0.0299 0.0630 0.0566 0.1177 -0.0649 0.0775 0.0484 -0.0025 34. C 3 (pz) 0.0360 -0.0832 -0.0516 -0.1452 0.0867 -0.0935 -0.0461 0.0480 35. C 3 (px) 0.0078 -0.0196 -0.0103 -0.0372 0.0302 -0.0554 -0.0177 0.0090 36. C 3 (py) -0.0077 0.0262 0.0159 0.0473 -0.0362 0.0398 0.0149 -0.0071 37. C 3 (pz) 0.0103 -0.0348 -0.0159 -0.0595 0.0518 -0.0276 -0.0171 0.0220 38. C 3 (d5) 0.0007 -0.0016 -0.0037 0.0045 -0.0059 -0.0141 0.0020 0.0001 39. C 3 (d2) -0.0064 0.0103 0.0106 0.0094 -0.0107 -0.0039 0.0045 -0.0052 40. C 3 (d3) 0.0036 -0.0062 -0.0034 -0.0100 -0.0043 -0.0021 -0.0034 -0.0013 41. C 3 (d4) -0.0030 0.0052 0.0039 -0.0096 -0.0126 0.0062 -0.0048 -0.0064 42. C 3 (d1) 0.0052 -0.0086 -0.0106 -0.0048 -0.0031 -0.0105 -0.0041 -0.0019 43. C 4 (S) -0.0026 0.0033 0.0091 0.0041 0.0096 0.0031 0.0029 0.0108 44. C 4 (S) 0.0024 -0.0083 -0.0161 -0.0104 -0.0241 -0.0099 -0.0083 -0.0163 45. C 4 (S) 0.0132 -0.0168 -0.0186 -0.0185 -0.0450 -0.0169 -0.0090 -0.0252 46. C 4 (px) -0.0055 0.0168 0.0241 0.0040 0.0300 0.0063 -0.0064 0.0235 47. C 4 (py) -0.0097 0.0237 0.0592 0.0216 0.0447 0.0004 0.0212 0.0391 48. C 4 (pz) -0.0002 -0.0023 -0.0058 0.0118 0.0111 0.0007 0.0199 0.0071 49. C 4 (px) -0.0059 0.0107 0.0138 -0.0056 0.0312 0.0168 -0.0028 0.0154 50. C 4 (py) -0.0130 0.0180 0.0282 0.0192 0.0325 -0.0132 0.0122 0.0232 51. C 4 (pz) 0.0020 -0.0031 -0.0011 0.0108 0.0201 0.0095 0.0111 0.0115 52. C 4 (d5) 0.0015 -0.0035 -0.0021 -0.0030 -0.0083 0.0043 -0.0006 -0.0041 53. C 4 (d2) 0.0005 -0.0010 -0.0016 0.0001 -0.0014 0.0014 -0.0015 -0.0009 54. C 4 (d3) 0.0001 -0.0014 -0.0018 -0.0007 -0.0010 0.0005 0.0005 -0.0017 55. C 4 (d4) 0.0009 -0.0028 -0.0034 -0.0032 -0.0062 0.0015 -0.0014 -0.0026 56. C 4 (d1) -0.0008 0.0020 0.0023 0.0029 0.0063 -0.0019 0.0013 0.0024 57. C 5 (S) 2.0580 -0.0840 -0.1419 -0.0032 -0.0017 0.0006 -0.0101 -0.0047 58. C 5 (S) -0.0840 0.3013 0.1904 0.0070 0.0035 -0.0030 0.0014 0.0010 59. C 5 (S) -0.1419 0.1904 0.1646 0.0612 0.0240 0.0187 0.0354 0.0102 60. C 5 (px) -0.0032 0.0070 0.0612 0.3897 0.0014 -0.0011 0.1662 0.0070 61. C 5 (py) -0.0017 0.0035 0.0240 0.0014 0.3963 0.0036 0.0127 0.1732 62. C 5 (pz) 0.0006 -0.0030 0.0187 -0.0011 0.0036 0.3930 0.0108 -0.0003 63. C 5 (px) -0.0101 0.0014 0.0354 0.1662 0.0127 0.0108 0.0784 0.0089 64. C 5 (py) -0.0047 0.0010 0.0102 0.0070 0.1732 -0.0003 0.0089 0.0826 65. C 5 (pz) -0.0055 0.0060 0.0219 0.0148 -0.0150 0.1582 0.0135 -0.0095 66. C 5 (d5) 0.0016 -0.0018 -0.0010 -0.0049 -0.0066 -0.0012 -0.0013 -0.0018 67. C 5 (d2) -0.0018 0.0017 0.0020 0.0150 -0.0111 -0.0037 0.0053 -0.0038 68. C 5 (d3) 0.0031 -0.0022 -0.0044 -0.0111 -0.0093 -0.0084 -0.0058 -0.0043 69. C 5 (d4) 0.0009 -0.0006 -0.0003 -0.0040 -0.0062 0.0106 -0.0012 -0.0023 70. C 5 (d1) 0.0001 0.0002 0.0003 -0.0034 0.0074 -0.0103 -0.0007 0.0028 71. C 6 (S) 0.0111 -0.0196 0.0020 -0.0199 -0.0546 0.0203 -0.0058 -0.0142 72. C 6 (S) -0.0189 0.0276 0.0278 0.0470 0.1136 -0.0406 0.0225 0.0426 73. C 6 (S) -0.0064 0.0311 0.0125 0.0217 0.1022 -0.0459 0.0058 0.0316 74. C 6 (px) 0.0160 -0.0353 -0.0206 -0.0201 -0.0849 0.0390 0.0051 -0.0568 75. C 6 (py) 0.0548 -0.1149 -0.1095 -0.0892 -0.2504 0.1014 -0.0565 -0.1115 76. C 6 (pz) -0.0249 0.0583 0.0174 0.0371 0.1163 -0.0415 0.0014 0.0390 77. C 6 (px) 0.0059 -0.0164 -0.0168 -0.0091 -0.0256 0.0093 -0.0008 -0.0170 78. C 6 (py) 0.0167 -0.0475 -0.0364 -0.0287 -0.0999 0.0649 -0.0180 -0.0427 79. C 6 (pz) -0.0105 0.0273 0.0011 0.0027 0.0714 -0.0240 -0.0064 0.0235 80. C 6 (d5) 0.0026 -0.0049 -0.0033 -0.0010 -0.0010 0.0100 0.0008 -0.0014 81. C 6 (d2) 0.0016 -0.0026 -0.0033 0.0071 -0.0065 -0.0059 0.0010 -0.0028 82. C 6 (d3) 0.0045 -0.0079 -0.0071 -0.0058 -0.0116 -0.0088 -0.0025 -0.0058 83. C 6 (d4) 0.0057 -0.0097 -0.0081 -0.0101 -0.0027 0.0096 -0.0043 -0.0013 84. C 6 (d1) -0.0050 0.0083 0.0048 -0.0103 0.0072 -0.0067 -0.0045 0.0025 85. H 7 (S) -0.0002 -0.0046 0.0067 0.0013 -0.0053 -0.0019 0.0175 -0.0083 86. H 7 (S) 0.0013 -0.0080 -0.0083 -0.0010 -0.0079 -0.0084 0.0044 -0.0087 87. H 7 (px) -0.0000 0.0001 -0.0005 0.0000 -0.0003 -0.0000 -0.0005 0.0000 88. H 7 (py) -0.0001 0.0001 -0.0009 -0.0003 0.0001 -0.0002 -0.0011 0.0001 89. H 7 (pz) -0.0002 0.0002 0.0003 0.0002 0.0003 0.0001 -0.0001 -0.0001 90. H 8 (S) 0.0041 -0.0150 -0.0175 -0.0042 -0.0231 -0.0018 0.0157 -0.0144 91. H 8 (S) 0.0023 -0.0083 -0.0069 -0.0127 -0.0153 0.0125 0.0059 -0.0088 92. H 8 (px) 0.0001 0.0000 -0.0001 0.0006 0.0002 -0.0007 0.0005 0.0002 93. H 8 (py) 0.0001 0.0009 0.0023 0.0011 0.0024 0.0003 0.0006 0.0017 94. H 8 (pz) -0.0004 0.0007 0.0008 0.0001 0.0006 0.0003 -0.0004 0.0006 95. H 9 (S) 0.0107 -0.0360 -0.0224 -0.0301 0.0056 -0.0518 -0.0034 0.0251 96. H 9 (S) 0.0084 -0.0184 -0.0182 -0.0331 -0.0090 -0.0582 -0.0090 0.0099 97. H 9 (px) 0.0006 -0.0014 -0.0019 -0.0038 0.0028 -0.0032 -0.0021 0.0010 98. H 9 (py) -0.0006 0.0019 0.0017 0.0033 -0.0030 0.0020 0.0011 -0.0009 99. H 9 (pz) 0.0004 -0.0001 -0.0009 -0.0028 0.0009 -0.0034 -0.0016 -0.0006 100. H10 (S) -0.0684 0.1336 0.0575 -0.2774 0.0515 0.2083 -0.1103 0.0160 101. H10 (S) -0.0018 0.0093 -0.0092 -0.1283 0.0296 0.0921 -0.0488 0.0102 102. H10 (px) -0.0091 0.0132 0.0085 -0.0061 0.0029 0.0128 -0.0022 0.0012 103. H10 (py) 0.0022 -0.0026 -0.0008 0.0029 0.0108 -0.0007 0.0015 0.0046 104. H10 (pz) 0.0077 -0.0105 -0.0046 0.0118 -0.0005 0.0034 0.0051 -0.0001 105. H11 (S) -0.0003 0.0043 0.0092 -0.0028 0.0071 0.0022 -0.0063 -0.0003 106. H11 (S) -0.0030 0.0071 0.0144 0.0034 0.0057 0.0012 -0.0013 0.0005 107. H11 (px) -0.0002 0.0003 0.0007 0.0008 0.0001 -0.0002 0.0007 -0.0003 108. H11 (py) -0.0000 -0.0002 0.0000 0.0002 -0.0001 0.0006 0.0004 -0.0004 109. H11 (pz) 0.0002 -0.0004 -0.0007 -0.0002 0.0003 -0.0005 0.0000 0.0005 110. H12 (S) 0.0104 -0.0302 -0.0286 -0.0204 0.0435 -0.0170 -0.0077 -0.0007 111. H12 (S) 0.0046 -0.0099 -0.0119 -0.0102 0.0447 -0.0083 -0.0049 0.0109 112. H12 (px) 0.0007 -0.0017 -0.0022 -0.0048 0.0027 -0.0023 -0.0022 0.0010 113. H12 (py) -0.0008 0.0004 0.0005 0.0017 -0.0027 0.0013 0.0010 -0.0018 114. H12 (pz) 0.0011 -0.0020 -0.0015 -0.0044 0.0021 -0.0036 -0.0015 0.0015 115. H13 (S) -0.0101 0.0257 0.0505 0.0164 0.0469 -0.0067 0.0070 0.0340 116. H13 (S) -0.0051 0.0184 0.0301 0.0153 0.0436 -0.0010 0.0066 0.0257 117. H13 (px) 0.0000 -0.0000 -0.0001 0.0004 0.0008 -0.0000 -0.0002 0.0006 118. H13 (py) 0.0003 -0.0005 -0.0010 0.0008 0.0006 0.0003 0.0007 -0.0000 119. H13 (pz) 0.0000 -0.0001 0.0009 0.0006 0.0008 0.0006 0.0009 0.0007 120. H14 (S) -0.0702 0.1396 0.0495 -0.0924 -0.2108 -0.2669 -0.0539 -0.0918 121. H14 (S) -0.0046 0.0143 -0.0090 -0.0376 -0.0898 -0.1135 -0.0208 -0.0364 122. H14 (px) -0.0026 0.0043 0.0034 0.0097 -0.0048 -0.0069 0.0037 -0.0019 123. H14 (py) -0.0073 0.0104 0.0057 -0.0045 0.0012 -0.0110 -0.0021 0.0004 124. H14 (pz) -0.0094 0.0129 0.0063 -0.0070 -0.0111 -0.0034 -0.0034 -0.0049 125. H15 (S) 0.0102 -0.0290 -0.0247 0.0107 -0.0384 0.0157 -0.0092 -0.0029 126. H15 (S) 0.0056 -0.0133 -0.0156 0.0185 -0.0363 0.0121 -0.0005 -0.0084 127. H15 (px) 0.0000 -0.0012 -0.0009 -0.0019 -0.0027 0.0007 -0.0009 -0.0011 128. H15 (py) 0.0014 -0.0020 -0.0023 -0.0020 -0.0074 0.0019 -0.0010 -0.0037 129. H15 (pz) -0.0006 0.0012 0.0002 0.0011 0.0026 -0.0018 -0.0003 0.0013 130. H16 (S) 0.0081 -0.0304 0.0024 -0.0220 -0.0232 0.0386 0.0144 -0.0169 131. H16 (S) 0.0058 -0.0141 -0.0020 -0.0359 -0.0120 0.0388 -0.0029 -0.0081 132. H16 (px) 0.0004 -0.0003 -0.0014 -0.0020 -0.0019 0.0012 -0.0012 -0.0011 133. H16 (py) 0.0006 -0.0021 -0.0016 -0.0014 -0.0073 0.0026 -0.0009 -0.0035 134. H16 (pz) -0.0003 0.0003 0.0012 0.0014 0.0022 -0.0020 0.0015 0.0003 135. O17 (S) -0.0012 0.0042 -0.0117 0.0082 -0.0005 -0.0027 -0.0053 -0.0009 136. O17 (S) 0.0026 -0.0080 0.0184 -0.0207 0.0016 0.0058 0.0068 0.0013 137. O17 (S) 0.0022 -0.0141 0.0172 -0.0375 0.0045 0.0129 0.0061 0.0035 138. O17 (px) -0.0162 0.0325 0.1039 0.0728 -0.0243 0.0148 0.0587 -0.0184 139. O17 (py) 0.0088 -0.0149 -0.0829 -0.0312 0.0030 -0.0144 -0.0425 -0.0058 140. O17 (pz) -0.0098 0.0280 0.0816 0.0206 -0.0186 0.0165 -0.0031 -0.0476 141. O17 (px) -0.0145 0.0304 0.0759 0.0601 -0.0265 0.0079 0.0404 -0.0178 142. O17 (py) 0.0078 -0.0129 -0.0626 -0.0263 0.0023 -0.0207 -0.0335 -0.0046 143. O17 (pz) -0.0100 0.0244 0.0628 0.0245 -0.0176 0.0178 0.0034 -0.0357 144. O17 (d5) 0.0002 -0.0005 0.0020 -0.0019 0.0009 -0.0016 -0.0002 0.0000 145. O17 (d2) -0.0005 0.0015 0.0017 0.0023 -0.0014 0.0016 0.0015 -0.0004 146. O17 (d3) -0.0006 0.0011 0.0014 0.0014 -0.0015 0.0011 -0.0001 -0.0014 147. O17 (d4) -0.0007 0.0011 0.0022 0.0035 -0.0015 0.0016 0.0018 -0.0004 148. O17 (d1) -0.0001 -0.0002 0.0023 -0.0005 0.0004 -0.0008 0.0007 -0.0004 149. O18 (S) -0.0001 0.0002 0.0011 0.0009 -0.0002 0.0001 0.0020 0.0008 150. O18 (S) 0.0001 -0.0002 -0.0069 -0.0019 -0.0003 -0.0002 -0.0045 -0.0044 151. O18 (S) 0.0017 -0.0003 -0.0151 -0.0051 0.0030 -0.0003 -0.0110 -0.0078 152. O18 (px) 0.0031 -0.0065 -0.0511 -0.0099 0.0030 -0.0038 -0.0093 -0.0072 153. O18 (py) -0.0031 0.0044 0.0296 0.0124 -0.0052 0.0030 0.0122 -0.0157 154. O18 (pz) 0.0053 -0.0146 -0.0343 -0.0216 0.0080 -0.0074 -0.0066 0.0251 155. O18 (px) 0.0029 -0.0067 -0.0338 -0.0103 0.0033 -0.0021 -0.0062 -0.0019 156. O18 (py) -0.0024 0.0039 0.0229 0.0123 -0.0037 0.0031 0.0106 -0.0108 157. O18 (pz) 0.0051 -0.0133 -0.0303 -0.0200 0.0078 -0.0073 -0.0074 0.0175 158. O18 (d5) 0.0001 -0.0002 -0.0012 -0.0002 0.0001 0.0000 -0.0001 0.0003 159. O18 (d2) 0.0000 0.0001 -0.0007 -0.0001 -0.0001 0.0001 -0.0004 -0.0010 160. O18 (d3) -0.0000 0.0000 0.0005 0.0001 0.0000 -0.0000 0.0003 -0.0000 161. O18 (d4) 0.0000 -0.0000 0.0013 -0.0000 0.0001 -0.0001 0.0001 0.0004 162. O18 (d1) 0.0000 -0.0001 -0.0009 -0.0003 0.0000 -0.0002 -0.0004 0.0002 AO 65 66 67 68 69 70 71 72 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0005 -0.0000 0.0006 0.0001 0.0000 -0.0004 -0.0024 0.0001 2. C 1 (S) -0.0028 -0.0001 -0.0005 -0.0008 -0.0011 -0.0007 0.0030 -0.0090 3. C 1 (S) 0.0085 0.0005 -0.0041 -0.0032 -0.0007 -0.0003 0.0085 0.0055 4. C 1 (px) 0.0039 -0.0013 0.0005 0.0015 0.0020 0.0015 -0.0033 0.0148 5. C 1 (py) 0.0045 0.0006 -0.0001 0.0005 0.0016 -0.0009 0.0066 -0.0143 6. C 1 (pz) 0.0074 -0.0001 0.0002 -0.0010 -0.0004 -0.0008 0.0006 -0.0047 7. C 1 (px) 0.0009 -0.0002 0.0023 0.0003 -0.0003 -0.0006 -0.0068 -0.0014 8. C 1 (py) -0.0014 -0.0006 -0.0007 0.0003 0.0001 -0.0003 0.0008 0.0000 9. C 1 (pz) 0.0038 -0.0011 -0.0003 -0.0003 -0.0000 -0.0004 0.0004 0.0028 10. C 1 (d5) 0.0008 -0.0002 -0.0000 0.0001 -0.0000 -0.0000 -0.0004 0.0003 11. C 1 (d2) -0.0023 0.0003 -0.0001 -0.0002 -0.0002 0.0001 -0.0006 0.0007 12. C 1 (d3) -0.0031 0.0002 -0.0002 -0.0001 -0.0001 -0.0001 0.0004 -0.0004 13. C 1 (d4) -0.0048 -0.0004 -0.0004 0.0003 0.0006 -0.0001 0.0002 -0.0015 14. C 1 (d1) -0.0002 0.0001 0.0001 0.0000 -0.0001 0.0002 -0.0004 0.0009 15. C 2 (S) -0.0021 -0.0001 -0.0002 -0.0000 -0.0003 0.0004 -0.0025 0.0030 16. C 2 (S) 0.0017 -0.0002 -0.0005 -0.0008 -0.0005 -0.0013 0.0044 -0.0065 17. C 2 (S) -0.0054 0.0011 0.0042 0.0001 -0.0012 -0.0034 0.0054 -0.0268 18. C 2 (px) 0.0047 -0.0003 -0.0001 0.0018 0.0010 0.0021 -0.0081 0.0206 19. C 2 (py) 0.0042 -0.0002 0.0012 -0.0002 0.0009 0.0004 -0.0029 0.0062 20. C 2 (pz) -0.0109 -0.0017 -0.0022 0.0003 -0.0004 0.0013 -0.0071 0.0220 21. C 2 (px) 0.0045 -0.0004 -0.0015 0.0009 0.0011 0.0019 -0.0035 0.0112 22. C 2 (py) 0.0054 -0.0011 -0.0004 -0.0005 0.0001 -0.0003 -0.0012 0.0111 23. C 2 (pz) -0.0060 -0.0012 -0.0024 0.0000 -0.0001 0.0011 -0.0074 0.0200 24. C 2 (d5) -0.0009 -0.0001 -0.0001 0.0001 -0.0001 0.0000 -0.0009 0.0015 25. C 2 (d2) -0.0007 -0.0002 0.0000 0.0002 -0.0001 0.0001 -0.0008 0.0021 26. C 2 (d3) 0.0008 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0005 -0.0007 27. C 2 (d4) 0.0005 -0.0001 0.0000 0.0002 0.0000 0.0002 -0.0009 0.0020 28. C 2 (d1) 0.0001 -0.0001 0.0002 0.0003 -0.0001 0.0002 -0.0016 0.0036 29. C 3 (S) -0.0086 0.0006 -0.0067 0.0046 -0.0008 0.0051 -0.0020 0.0034 30. C 3 (S) 0.0285 -0.0009 0.0118 -0.0079 0.0016 -0.0089 0.0029 -0.0066 31. C 3 (S) 0.0175 -0.0007 0.0099 -0.0044 0.0008 -0.0076 0.0060 -0.0149 32. C 3 (px) -0.0645 -0.0019 -0.0064 0.0100 0.0032 0.0068 -0.0044 0.0085 33. C 3 (py) 0.0427 0.0070 0.0121 0.0042 0.0117 0.0028 0.0094 -0.0200 34. C 3 (pz) -0.0402 0.0111 -0.0001 0.0038 -0.0018 0.0102 -0.0032 0.0122 35. C 3 (px) -0.0197 -0.0003 -0.0014 0.0042 0.0009 0.0036 -0.0012 0.0025 36. C 3 (py) 0.0184 0.0022 0.0052 0.0017 0.0051 -0.0001 0.0081 -0.0160 37. C 3 (pz) -0.0112 0.0034 -0.0017 0.0006 -0.0005 0.0043 -0.0051 0.0125 38. C 3 (d5) -0.0066 0.0006 0.0007 0.0003 -0.0002 0.0004 -0.0002 -0.0006 39. C 3 (d2) 0.0011 0.0005 0.0008 -0.0001 -0.0005 0.0002 -0.0001 0.0006 40. C 3 (d3) -0.0002 0.0006 -0.0000 0.0005 0.0002 0.0002 0.0007 -0.0022 41. C 3 (d4) 0.0040 -0.0000 0.0001 0.0009 0.0012 -0.0002 0.0017 -0.0044 42. C 3 (d1) -0.0058 0.0001 0.0001 0.0005 -0.0001 0.0001 0.0008 -0.0014 43. C 4 (S) 0.0035 0.0010 -0.0002 -0.0018 0.0001 -0.0008 0.0111 -0.0179 44. C 4 (S) -0.0066 -0.0018 0.0010 0.0044 -0.0009 0.0020 -0.0193 0.0252 45. C 4 (S) -0.0065 -0.0004 0.0007 0.0042 -0.0005 0.0029 0.0037 0.0251 46. C 4 (px) -0.0062 0.0019 -0.0009 -0.0048 0.0017 -0.0034 0.0276 -0.0556 47. C 4 (py) -0.0098 0.0036 -0.0018 -0.0057 0.0036 -0.0052 0.0391 -0.0844 48. C 4 (pz) 0.0176 0.0041 -0.0014 -0.0065 0.0014 -0.0040 0.0390 -0.0828 49. C 4 (px) 0.0024 0.0004 -0.0022 -0.0027 0.0013 -0.0006 0.0051 -0.0177 50. C 4 (py) -0.0102 0.0012 -0.0003 -0.0029 0.0008 -0.0025 0.0099 -0.0356 51. C 4 (pz) 0.0087 0.0015 -0.0010 -0.0032 0.0009 -0.0017 0.0143 -0.0378 52. C 4 (d5) 0.0020 0.0003 -0.0003 -0.0001 0.0004 0.0000 -0.0015 0.0026 53. C 4 (d2) -0.0003 -0.0003 0.0003 -0.0000 -0.0005 -0.0002 -0.0055 0.0088 54. C 4 (d3) 0.0010 -0.0001 -0.0003 0.0000 0.0000 0.0005 -0.0060 0.0097 55. C 4 (d4) 0.0014 0.0001 0.0003 -0.0000 -0.0001 -0.0005 0.0001 -0.0005 56. C 4 (d1) -0.0010 -0.0004 0.0002 0.0001 -0.0004 0.0003 -0.0039 0.0066 57. C 5 (S) -0.0055 0.0016 -0.0018 0.0031 0.0009 0.0001 0.0111 -0.0189 58. C 5 (S) 0.0060 -0.0018 0.0017 -0.0022 -0.0006 0.0002 -0.0196 0.0276 59. C 5 (S) 0.0219 -0.0010 0.0020 -0.0044 -0.0003 0.0003 0.0020 0.0278 60. C 5 (px) 0.0148 -0.0049 0.0150 -0.0111 -0.0040 -0.0034 -0.0199 0.0470 61. C 5 (py) -0.0150 -0.0066 -0.0111 -0.0093 -0.0062 0.0074 -0.0546 0.1136 62. C 5 (pz) 0.1582 -0.0012 -0.0037 -0.0084 0.0106 -0.0103 0.0203 -0.0406 63. C 5 (px) 0.0135 -0.0013 0.0053 -0.0058 -0.0012 -0.0007 -0.0058 0.0225 64. C 5 (py) -0.0095 -0.0018 -0.0038 -0.0043 -0.0023 0.0028 -0.0142 0.0426 65. C 5 (pz) 0.0711 -0.0001 -0.0004 -0.0033 0.0043 -0.0040 0.0078 -0.0189 66. C 5 (d5) -0.0001 0.0008 0.0001 0.0002 0.0004 0.0002 0.0029 -0.0048 67. C 5 (d2) -0.0004 0.0001 0.0017 0.0001 -0.0002 -0.0005 0.0014 -0.0025 68. C 5 (d3) -0.0033 0.0002 0.0001 0.0016 0.0003 0.0005 0.0057 -0.0091 69. C 5 (d4) 0.0043 0.0004 -0.0002 0.0003 0.0012 0.0000 0.0051 -0.0085 70. C 5 (d1) -0.0040 0.0002 -0.0005 0.0005 0.0000 0.0013 -0.0033 0.0057 71. C 6 (S) 0.0078 0.0029 0.0014 0.0057 0.0051 -0.0033 2.0581 -0.0822 72. C 6 (S) -0.0189 -0.0048 -0.0025 -0.0091 -0.0085 0.0057 -0.0822 0.2971 73. C 6 (S) -0.0239 -0.0059 -0.0033 -0.0048 -0.0072 0.0046 -0.1461 0.1886 74. C 6 (px) 0.0190 0.0020 -0.0081 0.0066 0.0107 0.0116 -0.0006 0.0008 75. C 6 (py) 0.0406 0.0014 0.0074 0.0091 0.0017 -0.0081 0.0005 -0.0000 76. C 6 (pz) -0.0207 -0.0097 0.0050 0.0096 -0.0081 0.0057 -0.0023 0.0025 77. C 6 (px) 0.0008 0.0005 -0.0033 0.0029 0.0041 0.0048 -0.0086 0.0051 78. C 6 (py) 0.0259 0.0007 0.0030 0.0032 0.0019 -0.0037 0.0075 -0.0044 79. C 6 (pz) -0.0149 -0.0054 0.0007 0.0041 -0.0043 0.0027 -0.0162 0.0096 80. C 6 (d5) 0.0049 0.0001 -0.0004 -0.0002 0.0004 0.0000 0.0000 0.0001 81. C 6 (d2) -0.0022 -0.0003 0.0010 0.0004 -0.0006 -0.0002 -0.0013 0.0018 82. C 6 (d3) -0.0032 0.0002 0.0000 0.0009 0.0001 0.0004 -0.0001 -0.0008 83. C 6 (d4) 0.0034 0.0002 -0.0005 -0.0001 0.0004 -0.0003 0.0021 -0.0013 84. C 6 (d1) -0.0035 -0.0001 -0.0005 0.0007 -0.0001 0.0008 -0.0028 0.0016 85. H 7 (S) 0.0062 -0.0003 0.0009 0.0013 0.0009 0.0014 -0.0067 0.0167 86. H 7 (S) 0.0002 0.0004 0.0011 0.0011 -0.0000 0.0013 -0.0050 0.0102 87. H 7 (px) -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0002 88. H 7 (py) -0.0003 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0005 89. H 7 (pz) -0.0004 -0.0001 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0003 90. H 8 (S) 0.0145 0.0024 -0.0013 -0.0008 0.0015 -0.0003 0.0074 -0.0278 91. H 8 (S) 0.0136 0.0020 -0.0020 -0.0012 0.0021 0.0000 0.0058 -0.0142 92. H 8 (px) -0.0000 0.0001 0.0000 -0.0001 -0.0000 -0.0001 0.0003 -0.0016 93. H 8 (py) -0.0004 0.0000 -0.0001 -0.0002 0.0001 -0.0001 0.0007 -0.0014 94. H 8 (pz) -0.0000 0.0001 -0.0000 -0.0002 0.0000 -0.0001 0.0006 -0.0006 95. H 9 (S) -0.0224 0.0114 0.0102 0.0024 0.0031 0.0055 0.0043 -0.0039 96. H 9 (S) -0.0252 0.0058 0.0035 0.0033 0.0007 0.0038 0.0027 -0.0062 97. H 9 (px) -0.0019 -0.0002 -0.0003 0.0002 0.0000 0.0001 -0.0002 0.0006 98. H 9 (py) 0.0011 -0.0000 -0.0000 0.0002 0.0002 0.0000 -0.0001 -0.0004 99. H 9 (pz) -0.0015 -0.0004 -0.0008 0.0002 -0.0004 0.0001 -0.0003 0.0006 100. H10 (S) 0.0731 0.0012 -0.0147 0.0010 0.0086 -0.0014 0.0073 -0.0268 101. H10 (S) 0.0290 0.0009 -0.0085 0.0003 0.0049 0.0000 0.0059 -0.0131 102. H10 (px) 0.0051 -0.0001 -0.0003 -0.0003 0.0003 -0.0003 -0.0005 0.0002 103. H10 (py) -0.0008 -0.0002 -0.0003 -0.0003 -0.0002 0.0002 -0.0010 0.0026 104. H10 (pz) 0.0017 -0.0001 0.0003 -0.0003 0.0000 -0.0002 0.0003 -0.0000 105. H11 (S) -0.0124 -0.0012 -0.0022 0.0003 -0.0007 0.0007 -0.0024 0.0139 106. H11 (S) -0.0044 -0.0007 -0.0007 0.0004 -0.0003 0.0006 -0.0020 0.0077 107. H11 (px) 0.0001 -0.0001 -0.0000 0.0001 -0.0000 0.0000 -0.0003 0.0005 108. H11 (py) 0.0002 -0.0001 -0.0001 -0.0000 -0.0000 -0.0000 -0.0001 0.0003 109. H11 (pz) 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 -0.0002 -0.0003 110. H12 (S) -0.0178 -0.0057 -0.0038 -0.0095 -0.0102 -0.0064 -0.0096 0.0195 111. H12 (S) -0.0093 -0.0028 -0.0031 -0.0035 -0.0041 -0.0013 -0.0050 0.0120 112. H12 (px) -0.0015 -0.0000 -0.0002 0.0001 0.0000 0.0001 -0.0001 -0.0001 113. H12 (py) 0.0004 -0.0001 0.0003 -0.0006 -0.0004 -0.0006 -0.0003 0.0003 114. H12 (pz) -0.0015 0.0004 0.0001 0.0003 0.0000 0.0004 0.0001 -0.0002 115. H13 (S) -0.0211 0.0001 -0.0008 -0.0009 0.0016 -0.0015 0.0094 -0.0298 116. H13 (S) -0.0086 -0.0003 -0.0008 -0.0013 0.0004 -0.0004 0.0061 -0.0134 117. H13 (px) -0.0001 0.0000 0.0000 -0.0001 -0.0000 -0.0001 0.0007 -0.0011 118. H13 (py) 0.0010 0.0001 -0.0000 -0.0002 -0.0000 -0.0000 0.0013 -0.0011 119. H13 (pz) 0.0003 0.0001 -0.0001 -0.0002 0.0001 -0.0002 0.0006 -0.0020 120. H14 (S) -0.0979 0.0051 0.0068 0.0136 -0.0029 0.0050 0.0097 -0.0303 121. H14 (S) -0.0418 0.0031 0.0040 0.0071 -0.0009 0.0030 0.0064 -0.0153 122. H14 (px) -0.0022 -0.0001 0.0006 -0.0001 -0.0003 -0.0000 -0.0007 0.0009 123. H14 (py) -0.0043 0.0000 -0.0001 0.0002 -0.0003 0.0004 -0.0014 0.0018 124. H14 (pz) -0.0009 0.0002 0.0001 0.0003 0.0001 -0.0001 0.0002 -0.0014 125. H15 (S) 0.0050 -0.0003 0.0074 -0.0087 -0.0084 -0.0114 -0.0704 0.1389 126. H15 (S) 0.0044 0.0001 0.0046 -0.0029 -0.0027 -0.0061 -0.0086 0.0205 127. H15 (px) 0.0003 0.0000 0.0000 -0.0004 -0.0003 -0.0002 -0.0101 0.0138 128. H15 (py) 0.0010 0.0001 0.0001 0.0007 0.0004 0.0001 0.0060 -0.0082 129. H15 (pz) -0.0009 -0.0003 0.0004 0.0000 -0.0005 -0.0001 -0.0035 0.0053 130. H16 (S) 0.0189 0.0053 -0.0116 -0.0090 0.0077 0.0060 -0.0678 0.1354 131. H16 (S) 0.0176 0.0028 -0.0058 -0.0025 0.0047 0.0016 -0.0032 0.0121 132. H16 (px) 0.0005 -0.0001 0.0002 0.0007 0.0002 0.0000 0.0081 -0.0112 133. H16 (py) 0.0014 0.0001 0.0001 0.0001 0.0000 -0.0002 -0.0026 0.0036 134. H16 (pz) -0.0008 0.0000 -0.0005 -0.0004 0.0001 0.0006 -0.0086 0.0125 135. O17 (S) -0.0054 0.0005 -0.0007 -0.0007 -0.0010 0.0008 -0.0007 0.0019 136. O17 (S) 0.0103 -0.0007 0.0004 0.0016 0.0018 -0.0009 0.0025 -0.0033 137. O17 (S) 0.0148 0.0003 0.0003 0.0015 0.0015 -0.0007 -0.0029 -0.0015 138. O17 (px) 0.0420 0.0059 0.0030 -0.0041 -0.0075 0.0042 -0.0060 0.0220 139. O17 (py) -0.0350 -0.0014 -0.0010 0.0004 0.0006 -0.0010 -0.0004 -0.0081 140. O17 (pz) 0.0434 -0.0052 0.0013 0.0029 0.0027 0.0000 -0.0035 0.0125 141. O17 (px) 0.0292 0.0028 0.0031 -0.0018 -0.0040 0.0022 -0.0035 0.0123 142. O17 (py) -0.0295 -0.0017 -0.0006 0.0009 0.0004 -0.0010 -0.0017 -0.0057 143. O17 (pz) 0.0341 -0.0035 0.0010 0.0012 0.0014 -0.0003 -0.0031 0.0101 144. O17 (d5) 0.0005 0.0002 0.0000 0.0002 0.0000 0.0003 -0.0002 0.0006 145. O17 (d2) 0.0010 0.0001 -0.0001 -0.0001 -0.0002 0.0000 -0.0001 0.0001 146. O17 (d3) 0.0012 -0.0000 0.0002 0.0001 0.0002 -0.0000 0.0001 -0.0003 147. O17 (d4) 0.0010 -0.0002 0.0002 -0.0001 0.0002 -0.0002 0.0001 0.0002 148. O17 (d1) 0.0005 -0.0000 -0.0001 -0.0002 -0.0004 -0.0000 -0.0002 0.0008 149. O18 (S) 0.0006 0.0001 -0.0000 -0.0002 -0.0003 0.0001 0.0000 0.0003 150. O18 (S) 0.0008 -0.0002 0.0001 0.0001 0.0004 -0.0003 -0.0006 -0.0016 151. O18 (S) -0.0006 -0.0004 0.0001 0.0004 0.0003 -0.0004 0.0008 -0.0033 152. O18 (px) -0.0078 0.0018 -0.0001 -0.0017 -0.0013 -0.0008 -0.0023 -0.0070 153. O18 (py) 0.0122 0.0012 0.0013 -0.0015 -0.0024 0.0008 -0.0025 0.0073 154. O18 (pz) -0.0222 -0.0002 -0.0011 0.0002 0.0011 0.0010 -0.0030 0.0054 155. O18 (px) -0.0058 0.0013 -0.0005 -0.0012 -0.0007 -0.0003 -0.0004 -0.0040 156. O18 (py) 0.0090 0.0010 0.0011 -0.0012 -0.0019 0.0007 -0.0025 0.0063 157. O18 (pz) -0.0173 0.0002 -0.0009 0.0001 0.0007 0.0008 -0.0014 0.0026 158. O18 (d5) -0.0004 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0001 0.0000 159. O18 (d2) 0.0004 0.0001 0.0000 -0.0000 -0.0001 -0.0001 0.0001 -0.0005 160. O18 (d3) 0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 161. O18 (d4) 0.0000 -0.0001 -0.0000 0.0001 0.0000 0.0000 0.0001 0.0002 162. O18 (d1) -0.0005 -0.0001 -0.0000 0.0001 0.0001 -0.0000 -0.0001 0.0001 AO 73 74 75 76 77 78 79 80 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0221 0.0045 0.0043 0.0037 0.0091 -0.0029 0.0103 0.0003 2. C 1 (S) -0.0256 -0.0231 -0.0090 -0.0025 -0.0149 -0.0009 -0.0070 -0.0007 3. C 1 (S) -0.0065 0.0174 -0.0245 -0.0445 0.0001 -0.0090 -0.0197 0.0020 4. C 1 (px) -0.0189 0.0184 0.0072 0.0044 0.0043 0.0171 -0.0179 0.0007 5. C 1 (py) -0.0312 -0.0153 -0.0062 -0.0155 -0.0089 0.0015 -0.0113 -0.0001 6. C 1 (pz) 0.0171 -0.0020 -0.0093 -0.0129 0.0038 -0.0091 -0.0081 0.0006 7. C 1 (px) 0.0072 -0.0145 0.0082 0.0096 -0.0021 0.0004 0.0029 0.0001 8. C 1 (py) 0.0025 -0.0032 0.0037 -0.0051 -0.0022 -0.0006 -0.0003 0.0006 9. C 1 (pz) 0.0046 -0.0015 0.0007 -0.0040 -0.0001 0.0012 -0.0074 0.0001 10. C 1 (d5) -0.0018 -0.0006 0.0000 0.0009 -0.0019 0.0017 0.0002 -0.0001 11. C 1 (d2) 0.0023 0.0025 -0.0011 0.0003 0.0031 -0.0018 0.0012 0.0000 12. C 1 (d3) -0.0019 -0.0011 0.0007 0.0015 0.0008 0.0005 0.0016 -0.0001 13. C 1 (d4) 0.0013 0.0004 0.0004 -0.0015 0.0031 -0.0003 0.0003 -0.0001 14. C 1 (d1) 0.0043 0.0011 0.0016 0.0027 0.0014 -0.0004 0.0027 -0.0000 15. C 2 (S) 0.0121 0.0104 -0.0006 0.0047 0.0088 -0.0050 0.0059 -0.0001 16. C 2 (S) -0.0187 -0.0223 -0.0015 -0.0133 -0.0222 0.0041 -0.0105 -0.0000 17. C 2 (S) -0.0378 -0.0902 0.0171 -0.0079 -0.0416 0.0085 -0.0091 -0.0024 18. C 2 (px) 0.0233 0.0364 0.0118 0.0324 0.0143 0.0083 0.0292 0.0008 19. C 2 (py) 0.0150 0.0011 0.0014 -0.0031 -0.0033 -0.0052 0.0038 0.0008 20. C 2 (pz) 0.0211 0.0291 0.0055 0.0135 0.0120 0.0166 0.0084 0.0002 21. C 2 (px) 0.0098 0.0445 -0.0047 0.0236 0.0178 0.0028 0.0165 0.0006 22. C 2 (py) 0.0102 0.0019 0.0071 -0.0046 -0.0028 0.0020 -0.0007 0.0006 23. C 2 (pz) 0.0211 0.0318 0.0047 0.0040 0.0131 0.0059 0.0059 0.0013 24. C 2 (d5) 0.0004 0.0012 0.0022 0.0018 0.0007 0.0018 0.0009 -0.0004 25. C 2 (d2) 0.0030 0.0039 0.0034 0.0057 0.0021 0.0012 0.0028 -0.0003 26. C 2 (d3) -0.0007 -0.0006 -0.0003 -0.0003 -0.0006 -0.0010 0.0001 0.0003 27. C 2 (d4) 0.0010 0.0039 0.0032 0.0033 0.0011 0.0008 0.0011 0.0005 28. C 2 (d1) 0.0036 0.0028 0.0058 0.0061 0.0011 0.0018 0.0036 0.0001 29. C 3 (S) 0.0019 0.0044 -0.0068 0.0049 0.0039 -0.0053 0.0039 -0.0004 30. C 3 (S) -0.0102 -0.0089 0.0180 -0.0153 -0.0098 0.0119 -0.0121 0.0004 31. C 3 (S) -0.0140 -0.0464 0.0417 -0.0048 -0.0187 0.0195 -0.0071 -0.0016 32. C 3 (px) 0.0227 0.0051 -0.0272 0.0204 0.0090 -0.0162 0.0212 -0.0021 33. C 3 (py) -0.0632 -0.0038 0.0348 -0.0240 0.0036 0.0306 -0.0363 -0.0005 34. C 3 (pz) -0.0117 0.0058 -0.0238 0.0075 -0.0010 -0.0146 -0.0028 -0.0008 35. C 3 (px) 0.0056 0.0110 -0.0182 0.0160 0.0030 -0.0082 0.0079 -0.0006 36. C 3 (py) -0.0254 -0.0031 0.0242 -0.0092 0.0021 0.0160 -0.0128 -0.0004 37. C 3 (pz) 0.0060 0.0189 -0.0253 0.0001 0.0044 -0.0120 0.0006 0.0004 38. C 3 (d5) -0.0027 -0.0015 0.0005 -0.0001 0.0008 -0.0004 -0.0006 -0.0004 39. C 3 (d2) -0.0008 0.0011 -0.0009 0.0007 -0.0012 -0.0006 -0.0015 -0.0002 40. C 3 (d3) -0.0042 0.0010 0.0071 -0.0037 -0.0002 0.0032 -0.0027 0.0001 41. C 3 (d4) -0.0042 0.0046 0.0107 -0.0062 0.0010 0.0054 -0.0037 0.0001 42. C 3 (d1) 0.0019 0.0002 0.0041 -0.0009 0.0011 0.0001 0.0010 -0.0002 43. C 4 (S) -0.0064 -0.0300 -0.0340 -0.0427 -0.0091 -0.0080 -0.0176 -0.0011 44. C 4 (S) 0.0309 0.0599 0.0705 0.0948 0.0272 0.0250 0.0446 0.0016 45. C 4 (S) 0.0195 0.0777 0.0667 0.0601 0.0300 0.0240 0.0231 0.0020 46. C 4 (px) -0.0529 -0.0620 -0.0882 -0.1028 -0.0256 -0.0298 -0.0589 -0.0086 47. C 4 (py) -0.0645 -0.0951 -0.1087 -0.1374 -0.0301 -0.0267 -0.0565 -0.0081 48. C 4 (pz) -0.0750 -0.1000 -0.1241 -0.1414 -0.0557 -0.0615 -0.0702 0.0108 49. C 4 (px) -0.0137 -0.0018 -0.0551 -0.0417 -0.0015 -0.0195 -0.0220 -0.0025 50. C 4 (py) -0.0222 -0.0591 -0.0625 -0.0527 -0.0181 -0.0198 -0.0185 -0.0043 51. C 4 (pz) -0.0333 -0.0413 -0.0617 -0.0553 -0.0215 -0.0275 -0.0277 0.0039 52. C 4 (d5) 0.0002 0.0087 0.0063 -0.0107 0.0032 0.0030 -0.0051 0.0006 53. C 4 (d2) 0.0053 -0.0060 0.0115 0.0048 -0.0022 0.0049 0.0019 -0.0004 54. C 4 (d3) 0.0071 0.0118 0.0031 0.0016 0.0044 0.0004 0.0013 0.0007 55. C 4 (d4) -0.0019 -0.0096 0.0089 -0.0039 -0.0045 0.0028 -0.0020 0.0003 56. C 4 (d1) 0.0064 -0.0011 0.0005 0.0106 0.0002 0.0002 0.0057 -0.0002 57. C 5 (S) -0.0064 0.0160 0.0548 -0.0249 0.0059 0.0167 -0.0105 0.0026 58. C 5 (S) 0.0311 -0.0353 -0.1149 0.0583 -0.0164 -0.0475 0.0273 -0.0049 59. C 5 (S) 0.0125 -0.0206 -0.1095 0.0174 -0.0168 -0.0364 0.0011 -0.0033 60. C 5 (px) 0.0217 -0.0201 -0.0892 0.0371 -0.0091 -0.0287 0.0027 -0.0010 61. C 5 (py) 0.1022 -0.0849 -0.2504 0.1163 -0.0256 -0.0999 0.0714 -0.0010 62. C 5 (pz) -0.0459 0.0390 0.1014 -0.0415 0.0093 0.0649 -0.0240 0.0100 63. C 5 (px) 0.0058 0.0051 -0.0565 0.0014 -0.0008 -0.0180 -0.0064 0.0008 64. C 5 (py) 0.0316 -0.0568 -0.1115 0.0390 -0.0170 -0.0427 0.0235 -0.0014 65. C 5 (pz) -0.0239 0.0190 0.0406 -0.0207 0.0008 0.0259 -0.0149 0.0049 66. C 5 (d5) -0.0059 0.0020 0.0014 -0.0097 0.0005 0.0007 -0.0054 0.0001 67. C 5 (d2) -0.0033 -0.0081 0.0074 0.0050 -0.0033 0.0030 0.0007 -0.0004 68. C 5 (d3) -0.0048 0.0066 0.0091 0.0096 0.0029 0.0032 0.0041 -0.0002 69. C 5 (d4) -0.0072 0.0107 0.0017 -0.0081 0.0041 0.0019 -0.0043 0.0004 70. C 5 (d1) 0.0046 0.0116 -0.0081 0.0057 0.0048 -0.0037 0.0027 0.0000 71. C 6 (S) -0.1461 -0.0006 0.0005 -0.0023 -0.0086 0.0075 -0.0162 0.0000 72. C 6 (S) 0.1886 0.0008 -0.0000 0.0025 0.0051 -0.0044 0.0096 0.0001 73. C 6 (S) 0.1519 0.0167 -0.0217 0.0588 0.0140 -0.0178 0.0423 -0.0004 74. C 6 (px) 0.0167 0.3959 -0.0040 -0.0023 0.1534 0.0032 -0.0011 0.0087 75. C 6 (py) -0.0217 -0.0040 0.3893 0.0009 0.0004 0.1592 -0.0067 0.0022 76. C 6 (pz) 0.0588 -0.0023 0.0009 0.3895 0.0063 -0.0076 0.1862 -0.0026 77. C 6 (px) 0.0140 0.1534 0.0004 0.0063 0.0641 0.0012 0.0053 0.0026 78. C 6 (py) -0.0178 0.0032 0.1592 -0.0076 0.0012 0.0699 -0.0087 0.0008 79. C 6 (pz) 0.0423 -0.0011 -0.0067 0.1862 0.0053 -0.0087 0.0949 -0.0013 80. C 6 (d5) -0.0004 0.0087 0.0022 -0.0026 0.0026 0.0008 -0.0013 0.0011 81. C 6 (d2) 0.0016 -0.0072 0.0117 0.0117 -0.0025 0.0040 0.0047 -0.0004 82. C 6 (d3) 0.0000 0.0115 0.0108 0.0017 0.0046 0.0036 0.0009 0.0003 83. C 6 (d4) -0.0026 0.0015 0.0087 -0.0097 0.0003 0.0035 -0.0046 0.0005 84. C 6 (d1) 0.0039 0.0065 -0.0051 0.0127 0.0031 -0.0022 0.0066 -0.0005 85. H 7 (S) 0.0197 0.0199 0.0155 0.0222 -0.0010 0.0043 0.0207 0.0018 86. H 7 (S) 0.0179 0.0161 0.0140 0.0177 0.0058 0.0003 0.0138 0.0014 87. H 7 (px) 0.0001 0.0006 0.0003 0.0004 0.0009 -0.0000 0.0000 0.0000 88. H 7 (py) -0.0000 -0.0009 -0.0002 -0.0003 0.0002 -0.0004 -0.0003 -0.0001 89. H 7 (pz) 0.0004 0.0009 0.0001 0.0006 0.0003 0.0006 0.0004 -0.0000 90. H 8 (S) -0.0206 0.0046 -0.0236 -0.0421 -0.0069 -0.0198 -0.0148 0.0125 91. H 8 (S) -0.0145 0.0207 -0.0209 -0.0549 0.0025 -0.0125 -0.0229 0.0065 92. H 8 (px) -0.0015 -0.0035 -0.0020 -0.0023 -0.0016 -0.0011 -0.0012 0.0002 93. H 8 (py) -0.0012 -0.0021 -0.0035 -0.0036 -0.0005 -0.0006 -0.0015 -0.0004 94. H 8 (pz) -0.0013 -0.0020 -0.0028 -0.0048 -0.0008 -0.0009 -0.0026 -0.0004 95. H 9 (S) -0.0414 -0.0026 0.0071 -0.0090 -0.0013 0.0057 -0.0201 -0.0017 96. H 9 (S) -0.0244 -0.0041 0.0091 -0.0027 0.0013 0.0033 -0.0086 -0.0014 97. H 9 (px) 0.0011 0.0000 -0.0008 0.0008 0.0003 -0.0003 0.0008 -0.0001 98. H 9 (py) -0.0013 0.0000 0.0019 -0.0010 0.0002 0.0014 -0.0010 -0.0000 99. H 9 (pz) 0.0025 0.0004 -0.0009 0.0015 0.0004 -0.0009 0.0017 -0.0000 100. H10 (S) -0.0106 0.0350 0.0178 -0.0254 0.0119 0.0148 -0.0000 0.0043 101. H10 (S) -0.0061 0.0449 0.0081 -0.0371 0.0185 0.0067 -0.0098 0.0034 102. H10 (px) 0.0002 -0.0016 -0.0014 0.0016 -0.0009 0.0001 0.0009 0.0001 103. H10 (py) 0.0027 -0.0019 -0.0073 0.0030 -0.0006 -0.0030 0.0019 -0.0000 104. H10 (pz) -0.0010 0.0014 0.0022 -0.0022 0.0005 0.0014 -0.0016 0.0002 105. H11 (S) 0.0024 0.0162 0.0060 0.0100 0.0020 0.0200 0.0014 -0.0014 106. H11 (S) 0.0037 0.0131 0.0021 0.0127 0.0046 0.0097 0.0043 -0.0018 107. H11 (px) 0.0012 0.0010 0.0004 0.0016 0.0003 0.0002 0.0014 0.0000 108. H11 (py) 0.0006 0.0004 -0.0000 -0.0000 -0.0001 0.0000 0.0002 0.0001 109. H11 (pz) 0.0005 -0.0001 0.0001 0.0006 0.0008 -0.0008 0.0006 -0.0000 110. H12 (S) 0.0543 -0.0044 -0.0384 0.0236 -0.0082 -0.0278 0.0299 0.0008 111. H12 (S) 0.0294 -0.0022 -0.0338 0.0210 -0.0012 -0.0189 0.0192 0.0002 112. H12 (px) 0.0007 0.0007 -0.0010 0.0005 0.0004 -0.0006 0.0007 -0.0000 113. H12 (py) 0.0010 0.0000 0.0005 -0.0006 -0.0007 -0.0001 -0.0000 0.0001 114. H12 (pz) -0.0010 0.0001 -0.0006 0.0005 0.0001 -0.0003 -0.0001 -0.0001 115. H13 (S) -0.0123 -0.0187 -0.0387 -0.0055 0.0068 0.0021 0.0032 -0.0114 116. H13 (S) -0.0074 -0.0177 -0.0430 0.0000 -0.0018 -0.0080 0.0014 -0.0052 117. H13 (px) -0.0012 -0.0027 -0.0019 -0.0023 -0.0011 -0.0008 -0.0014 -0.0002 118. H13 (py) -0.0014 -0.0021 -0.0039 -0.0031 -0.0016 -0.0021 -0.0017 0.0005 119. H13 (pz) -0.0018 -0.0023 -0.0031 -0.0051 -0.0010 -0.0011 -0.0022 0.0001 120. H14 (S) -0.0148 0.0125 0.0432 0.0096 0.0042 -0.0014 0.0000 -0.0080 121. H14 (S) -0.0134 0.0120 0.0445 0.0147 0.0054 0.0101 0.0028 -0.0024 122. H14 (px) 0.0005 -0.0017 -0.0020 0.0011 -0.0007 -0.0011 0.0001 -0.0003 123. H14 (py) 0.0025 -0.0014 -0.0072 0.0025 -0.0005 -0.0037 0.0016 -0.0004 124. H14 (pz) -0.0010 0.0005 0.0028 -0.0024 0.0000 0.0007 -0.0012 -0.0002 125. H15 (S) 0.0490 -0.2840 0.1723 -0.1181 -0.1092 0.0671 -0.0574 -0.0042 126. H15 (S) -0.0030 -0.1238 0.0734 -0.0437 -0.0471 0.0279 -0.0233 -0.0020 127. H15 (px) 0.0071 -0.0046 0.0096 -0.0084 -0.0017 0.0038 -0.0037 0.0000 128. H15 (py) -0.0045 0.0097 0.0044 0.0049 0.0037 0.0019 0.0019 0.0002 129. H15 (pz) 0.0038 -0.0089 0.0052 0.0081 -0.0032 0.0018 0.0039 -0.0003 130. H16 (S) 0.0607 0.2174 -0.0603 -0.2705 0.0804 -0.0188 -0.1218 0.0080 131. H16 (S) -0.0027 0.0876 -0.0262 -0.1079 0.0306 -0.0072 -0.0475 0.0046 132. H16 (px) -0.0056 0.0030 0.0012 0.0116 0.0012 0.0005 0.0053 0.0000 133. H16 (py) 0.0014 0.0013 0.0099 -0.0033 0.0004 0.0040 -0.0018 0.0001 134. H16 (pz) 0.0079 0.0127 -0.0035 -0.0058 0.0051 -0.0013 -0.0023 0.0002 135. O17 (S) 0.0044 0.0009 -0.0053 0.0005 -0.0006 -0.0034 -0.0013 0.0001 136. O17 (S) -0.0118 0.0001 0.0119 0.0001 -0.0002 0.0083 -0.0011 0.0000 137. O17 (S) -0.0119 -0.0081 0.0222 -0.0003 -0.0015 0.0112 -0.0016 0.0006 138. O17 (px) -0.0093 0.0031 -0.0223 0.0080 -0.0222 -0.0062 -0.0191 0.0014 139. O17 (py) 0.0459 -0.0047 0.0138 0.0095 0.0159 -0.0119 0.0305 -0.0014 140. O17 (pz) 0.0268 0.0202 -0.0018 -0.0113 -0.0210 0.0039 -0.0165 0.0018 141. O17 (px) -0.0087 -0.0020 -0.0091 0.0090 -0.0169 -0.0003 -0.0129 0.0007 142. O17 (py) 0.0348 -0.0088 0.0129 0.0109 0.0100 -0.0076 0.0237 -0.0013 143. O17 (pz) 0.0189 0.0152 -0.0027 -0.0092 -0.0152 0.0020 -0.0118 0.0014 144. O17 (d5) -0.0005 0.0009 -0.0006 -0.0002 -0.0004 0.0000 -0.0009 0.0000 145. O17 (d2) -0.0002 0.0004 -0.0002 -0.0003 0.0002 -0.0001 -0.0004 0.0001 146. O17 (d3) 0.0005 0.0000 0.0008 -0.0007 -0.0003 0.0003 -0.0006 0.0000 147. O17 (d4) -0.0009 0.0004 0.0005 -0.0004 -0.0000 0.0008 -0.0009 0.0000 148. O17 (d1) 0.0004 -0.0004 -0.0010 0.0007 -0.0010 -0.0004 -0.0000 0.0000 149. O18 (S) -0.0021 0.0003 -0.0008 -0.0004 -0.0020 -0.0003 -0.0035 0.0001 150. O18 (S) 0.0135 -0.0003 0.0018 0.0002 0.0047 -0.0026 0.0073 -0.0001 151. O18 (S) 0.0256 -0.0004 0.0036 0.0060 0.0076 -0.0050 0.0147 -0.0007 152. O18 (px) 0.0499 0.0021 -0.0055 -0.0078 0.0217 -0.0231 0.0144 0.0004 153. O18 (py) 0.0123 -0.0012 -0.0005 0.0092 -0.0025 -0.0035 0.0003 -0.0001 154. O18 (pz) -0.0038 0.0102 0.0015 -0.0049 0.0196 0.0003 -0.0160 0.0002 155. O18 (px) 0.0282 0.0049 -0.0054 -0.0089 0.0153 -0.0147 0.0067 0.0004 156. O18 (py) 0.0092 -0.0001 -0.0009 0.0075 -0.0014 -0.0024 0.0000 -0.0001 157. O18 (pz) -0.0005 0.0082 0.0003 -0.0032 0.0150 -0.0016 -0.0086 0.0000 158. O18 (d5) 0.0010 0.0005 -0.0002 -0.0005 0.0009 -0.0004 -0.0004 0.0000 159. O18 (d2) 0.0014 -0.0002 -0.0001 -0.0001 -0.0001 -0.0006 0.0011 -0.0000 160. O18 (d3) -0.0003 -0.0002 -0.0001 0.0000 -0.0002 -0.0001 -0.0001 0.0000 161. O18 (d4) -0.0018 -0.0001 0.0002 0.0004 -0.0007 0.0007 -0.0003 -0.0000 162. O18 (d1) 0.0004 0.0004 0.0003 0.0002 0.0003 0.0001 0.0003 0.0000 AO 81 82 83 84 85 86 87 88 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0003 -0.0000 0.0003 0.0005 0.0083 0.0116 -0.0001 0.0016 2. C 1 (S) -0.0004 0.0001 -0.0010 -0.0011 -0.0312 -0.0324 0.0013 -0.0028 3. C 1 (S) -0.0043 0.0004 0.0003 -0.0020 -0.0098 -0.0190 0.0010 -0.0035 4. C 1 (px) -0.0000 0.0001 -0.0005 0.0016 0.0099 -0.0145 -0.0011 0.0011 5. C 1 (py) -0.0016 0.0013 -0.0004 0.0001 -0.0288 -0.0314 0.0017 -0.0057 6. C 1 (pz) -0.0012 0.0005 -0.0017 -0.0005 -0.0182 -0.0040 0.0019 -0.0038 7. C 1 (px) 0.0016 0.0001 -0.0006 -0.0002 0.0094 0.0148 -0.0003 0.0003 8. C 1 (py) -0.0006 0.0002 0.0003 -0.0009 0.0030 0.0107 0.0006 -0.0016 9. C 1 (pz) 0.0000 -0.0005 -0.0005 -0.0002 -0.0111 -0.0069 0.0005 -0.0008 10. C 1 (d5) -0.0002 0.0001 -0.0005 0.0002 -0.0065 -0.0060 0.0002 0.0001 11. C 1 (d2) -0.0001 0.0001 0.0001 -0.0001 0.0069 0.0049 0.0000 -0.0003 12. C 1 (d3) -0.0001 0.0002 0.0000 -0.0001 0.0062 -0.0027 -0.0004 -0.0005 13. C 1 (d4) 0.0001 -0.0000 0.0004 0.0000 -0.0158 -0.0044 0.0006 0.0008 14. C 1 (d1) -0.0002 -0.0000 -0.0002 -0.0001 0.0073 0.0120 0.0002 -0.0003 15. C 2 (S) -0.0013 0.0008 -0.0014 -0.0003 -0.0717 -0.0052 0.0089 0.0084 16. C 2 (S) 0.0024 -0.0023 0.0036 -0.0005 0.1429 0.0140 -0.0129 -0.0116 17. C 2 (S) 0.0052 -0.0015 0.0018 -0.0014 0.0612 -0.0166 -0.0080 -0.0061 18. C 2 (px) -0.0079 0.0039 -0.0081 -0.0000 0.2493 0.0819 -0.0044 -0.0125 19. C 2 (py) 0.0020 -0.0021 0.0032 -0.0003 0.2538 0.1080 -0.0129 -0.0030 20. C 2 (pz) -0.0039 0.0002 -0.0039 0.0007 -0.0230 -0.0039 0.0008 -0.0002 21. C 2 (px) -0.0046 0.0019 -0.0037 0.0015 0.0969 0.0245 -0.0013 -0.0049 22. C 2 (py) 0.0006 -0.0014 0.0016 -0.0006 0.1089 0.0435 -0.0055 -0.0012 23. C 2 (pz) -0.0025 0.0007 -0.0010 -0.0000 0.0091 0.0096 -0.0000 -0.0006 24. C 2 (d5) 0.0000 -0.0001 -0.0000 0.0002 -0.0066 -0.0031 0.0002 0.0002 25. C 2 (d2) 0.0006 0.0000 0.0001 0.0005 -0.0009 -0.0000 -0.0002 0.0002 26. C 2 (d3) -0.0000 0.0001 0.0001 -0.0003 0.0002 0.0004 0.0001 -0.0002 27. C 2 (d4) 0.0004 0.0003 0.0003 -0.0000 0.0025 0.0012 -0.0002 0.0002 28. C 2 (d1) 0.0002 0.0000 0.0002 -0.0001 0.0129 0.0063 -0.0004 -0.0002 29. C 3 (S) -0.0004 0.0008 0.0009 0.0018 -0.0031 0.0013 0.0001 -0.0005 30. C 3 (S) 0.0018 -0.0024 -0.0016 -0.0049 0.0142 0.0038 -0.0005 0.0007 31. C 3 (S) 0.0039 -0.0030 -0.0010 -0.0043 -0.0091 -0.0037 0.0000 0.0016 32. C 3 (px) -0.0015 0.0046 0.0021 0.0065 0.0098 0.0015 -0.0009 0.0012 33. C 3 (py) 0.0024 -0.0039 -0.0031 -0.0041 0.0126 0.0120 -0.0002 0.0000 34. C 3 (pz) -0.0026 0.0049 0.0027 0.0067 0.0133 0.0226 0.0003 -0.0004 35. C 3 (px) -0.0003 0.0020 -0.0006 0.0029 0.0027 0.0008 -0.0002 0.0003 36. C 3 (py) 0.0014 -0.0019 -0.0008 -0.0021 -0.0060 0.0019 0.0002 0.0007 37. C 3 (pz) -0.0023 0.0017 0.0012 0.0031 0.0231 0.0154 -0.0006 -0.0005 38. C 3 (d5) 0.0004 0.0005 -0.0004 -0.0001 0.0007 0.0006 0.0001 -0.0001 39. C 3 (d2) 0.0003 0.0000 -0.0007 0.0001 0.0005 0.0009 0.0000 -0.0000 40. C 3 (d3) -0.0000 0.0006 0.0004 0.0001 -0.0010 -0.0009 0.0000 -0.0001 41. C 3 (d4) -0.0002 0.0003 0.0002 0.0001 0.0014 0.0001 -0.0001 0.0000 42. C 3 (d1) 0.0003 0.0005 0.0002 -0.0002 0.0017 0.0034 -0.0000 0.0001 43. C 4 (S) -0.0044 -0.0060 0.0017 -0.0050 0.0084 0.0030 0.0011 -0.0002 44. C 4 (S) 0.0077 0.0103 -0.0029 0.0082 -0.0284 -0.0075 -0.0013 0.0014 45. C 4 (S) 0.0059 0.0080 0.0001 0.0054 -0.0088 -0.0002 -0.0015 0.0008 46. C 4 (px) 0.0031 -0.0120 0.0079 0.0012 -0.0488 -0.0367 -0.0060 0.0029 47. C 4 (py) -0.0106 -0.0031 -0.0091 0.0012 -0.0137 -0.0227 0.0017 -0.0014 48. C 4 (pz) -0.0062 -0.0022 0.0040 -0.0123 -0.0023 0.0039 -0.0012 0.0006 49. C 4 (px) -0.0003 -0.0053 0.0036 0.0013 -0.0097 -0.0106 -0.0029 0.0010 50. C 4 (py) -0.0046 -0.0019 -0.0051 0.0005 -0.0054 -0.0081 0.0010 -0.0008 51. C 4 (pz) -0.0029 -0.0017 0.0015 -0.0046 -0.0129 -0.0046 -0.0001 0.0005 52. C 4 (d5) -0.0005 0.0005 0.0003 -0.0004 -0.0030 -0.0002 0.0003 0.0001 53. C 4 (d2) 0.0010 -0.0003 0.0004 0.0000 0.0019 0.0006 -0.0005 -0.0001 54. C 4 (d3) -0.0001 0.0005 0.0002 -0.0000 0.0071 0.0038 -0.0001 -0.0001 55. C 4 (d4) 0.0005 -0.0001 0.0007 -0.0006 0.0128 0.0046 -0.0008 -0.0004 56. C 4 (d1) 0.0001 -0.0000 -0.0006 0.0004 0.0074 0.0039 -0.0000 -0.0001 57. C 5 (S) 0.0016 0.0045 0.0057 -0.0050 -0.0002 0.0013 -0.0000 -0.0001 58. C 5 (S) -0.0026 -0.0079 -0.0097 0.0083 -0.0046 -0.0080 0.0001 0.0001 59. C 5 (S) -0.0033 -0.0071 -0.0081 0.0048 0.0067 -0.0083 -0.0005 -0.0009 60. C 5 (px) 0.0071 -0.0058 -0.0101 -0.0103 0.0013 -0.0010 0.0000 -0.0003 61. C 5 (py) -0.0065 -0.0116 -0.0027 0.0072 -0.0053 -0.0079 -0.0003 0.0001 62. C 5 (pz) -0.0059 -0.0088 0.0096 -0.0067 -0.0019 -0.0084 -0.0000 -0.0002 63. C 5 (px) 0.0010 -0.0025 -0.0043 -0.0045 0.0175 0.0044 -0.0005 -0.0011 64. C 5 (py) -0.0028 -0.0058 -0.0013 0.0025 -0.0083 -0.0087 0.0000 0.0001 65. C 5 (pz) -0.0022 -0.0032 0.0034 -0.0035 0.0062 0.0002 -0.0001 -0.0003 66. C 5 (d5) -0.0003 0.0002 0.0002 -0.0001 -0.0003 0.0004 0.0000 -0.0000 67. C 5 (d2) 0.0010 0.0000 -0.0005 -0.0005 0.0009 0.0011 -0.0000 0.0000 68. C 5 (d3) 0.0004 0.0009 -0.0001 0.0007 0.0013 0.0011 0.0000 -0.0000 69. C 5 (d4) -0.0006 0.0001 0.0004 -0.0001 0.0009 -0.0000 -0.0000 -0.0000 70. C 5 (d1) -0.0002 0.0004 -0.0003 0.0008 0.0014 0.0013 0.0000 -0.0001 71. C 6 (S) -0.0013 -0.0001 0.0021 -0.0028 -0.0067 -0.0050 0.0000 -0.0000 72. C 6 (S) 0.0018 -0.0008 -0.0013 0.0016 0.0167 0.0102 -0.0002 -0.0005 73. C 6 (S) 0.0016 0.0000 -0.0026 0.0039 0.0197 0.0179 0.0001 -0.0000 74. C 6 (px) -0.0072 0.0115 0.0015 0.0065 0.0199 0.0161 0.0006 -0.0009 75. C 6 (py) 0.0117 0.0108 0.0087 -0.0051 0.0155 0.0140 0.0003 -0.0002 76. C 6 (pz) 0.0117 0.0017 -0.0097 0.0127 0.0222 0.0177 0.0004 -0.0003 77. C 6 (px) -0.0025 0.0046 0.0003 0.0031 -0.0010 0.0058 0.0009 0.0002 78. C 6 (py) 0.0040 0.0036 0.0035 -0.0022 0.0043 0.0003 -0.0000 -0.0004 79. C 6 (pz) 0.0047 0.0009 -0.0046 0.0066 0.0207 0.0138 0.0000 -0.0003 80. C 6 (d5) -0.0004 0.0003 0.0005 -0.0005 0.0018 0.0014 0.0000 -0.0001 81. C 6 (d2) 0.0015 0.0002 -0.0001 -0.0000 -0.0017 -0.0001 -0.0001 0.0002 82. C 6 (d3) 0.0002 0.0015 -0.0001 0.0003 0.0007 0.0012 0.0001 -0.0001 83. C 6 (d4) -0.0001 -0.0001 0.0013 -0.0005 -0.0008 -0.0002 -0.0001 0.0001 84. C 6 (d1) -0.0000 0.0003 -0.0005 0.0016 -0.0007 -0.0006 -0.0000 0.0000 85. H 7 (S) -0.0017 0.0007 -0.0008 -0.0007 0.3821 0.1293 -0.0168 -0.0149 86. H 7 (S) -0.0001 0.0012 -0.0002 -0.0006 0.1293 0.0610 -0.0046 -0.0042 87. H 7 (px) -0.0001 0.0001 -0.0001 -0.0000 -0.0168 -0.0046 0.0010 0.0007 88. H 7 (py) 0.0002 -0.0001 0.0001 0.0000 -0.0149 -0.0042 0.0007 0.0009 89. H 7 (pz) -0.0001 -0.0000 -0.0001 0.0000 0.0010 -0.0002 -0.0001 -0.0001 90. H 8 (S) -0.0054 0.0102 -0.0034 -0.0053 0.0199 0.0184 0.0018 -0.0012 91. H 8 (S) -0.0050 0.0036 -0.0000 -0.0038 0.0255 0.0126 0.0006 -0.0012 92. H 8 (px) 0.0001 0.0002 -0.0001 -0.0001 -0.0025 -0.0008 -0.0000 0.0001 93. H 8 (py) -0.0003 -0.0003 -0.0002 0.0001 -0.0010 -0.0012 0.0000 -0.0000 94. H 8 (pz) -0.0001 -0.0007 0.0004 -0.0002 -0.0008 -0.0007 -0.0001 0.0001 95. H 9 (S) 0.0003 0.0031 -0.0001 0.0020 0.0129 0.0186 0.0003 -0.0002 96. H 9 (S) 0.0005 0.0031 -0.0004 0.0016 -0.0068 0.0026 0.0009 -0.0003 97. H 9 (px) -0.0000 0.0001 0.0000 0.0002 -0.0008 -0.0008 -0.0000 0.0000 98. H 9 (py) 0.0001 -0.0001 -0.0001 -0.0002 -0.0012 -0.0010 -0.0000 -0.0000 99. H 9 (pz) 0.0000 0.0001 0.0000 0.0001 -0.0010 -0.0010 0.0000 -0.0000 100. H10 (S) -0.0118 -0.0052 0.0076 0.0086 -0.0043 -0.0094 -0.0001 0.0001 101. H10 (S) -0.0066 -0.0008 0.0052 0.0025 0.0034 -0.0019 -0.0001 -0.0002 102. H10 (px) -0.0004 -0.0006 0.0000 0.0004 -0.0007 -0.0008 0.0000 0.0000 103. H10 (py) -0.0001 -0.0003 -0.0001 0.0001 -0.0003 -0.0002 -0.0000 0.0000 104. H10 (pz) 0.0002 0.0000 0.0001 -0.0007 -0.0004 -0.0002 0.0000 -0.0000 105. H11 (S) -0.0017 -0.0007 -0.0020 0.0017 -0.0370 -0.0321 -0.0020 -0.0040 106. H11 (S) -0.0007 -0.0004 -0.0019 0.0020 -0.0404 -0.0183 0.0010 0.0002 107. H11 (px) -0.0002 0.0001 -0.0003 0.0000 0.0090 0.0028 -0.0003 -0.0005 108. H11 (py) 0.0000 -0.0001 0.0001 -0.0001 0.0091 0.0033 -0.0005 -0.0003 109. H11 (pz) 0.0000 0.0001 -0.0000 0.0000 -0.0020 0.0014 0.0005 0.0006 110. H12 (S) -0.0012 0.0006 0.0013 0.0007 -0.0054 -0.0031 0.0002 0.0004 111. H12 (S) -0.0009 -0.0007 0.0003 0.0009 -0.0102 -0.0019 0.0004 0.0004 112. H12 (px) -0.0001 0.0001 0.0001 0.0002 0.0002 -0.0001 -0.0000 0.0000 113. H12 (py) -0.0000 0.0001 0.0000 -0.0001 0.0001 -0.0001 0.0000 0.0000 114. H12 (pz) -0.0000 0.0002 0.0000 0.0002 0.0002 0.0007 0.0000 -0.0000 115. H13 (S) -0.0018 0.0007 -0.0096 0.0106 -0.0533 -0.0376 0.0010 0.0003 116. H13 (S) -0.0018 -0.0019 -0.0042 0.0041 -0.0391 -0.0246 0.0012 0.0005 117. H13 (px) 0.0001 -0.0004 0.0003 -0.0001 -0.0007 -0.0005 -0.0002 0.0001 118. H13 (py) -0.0003 -0.0004 0.0004 -0.0007 0.0011 0.0010 0.0001 -0.0000 119. H13 (pz) -0.0002 0.0001 -0.0002 -0.0000 -0.0002 -0.0004 -0.0001 -0.0000 120. H14 (S) 0.0054 0.0104 -0.0075 0.0079 0.0071 0.0107 0.0002 0.0001 121. H14 (S) 0.0035 0.0062 -0.0021 0.0024 0.0105 0.0098 0.0001 -0.0003 122. H14 (px) 0.0004 0.0000 -0.0005 -0.0001 -0.0006 -0.0002 0.0000 0.0000 123. H14 (py) -0.0001 0.0000 -0.0005 0.0006 -0.0001 -0.0001 0.0000 0.0000 124. H14 (pz) -0.0000 0.0001 -0.0002 0.0003 0.0001 0.0000 0.0000 -0.0000 125. H15 (S) 0.0087 -0.0052 0.0055 -0.0112 -0.0124 -0.0079 -0.0007 0.0008 126. H15 (S) 0.0049 -0.0027 0.0027 -0.0056 -0.0121 -0.0048 -0.0004 0.0009 127. H15 (px) 0.0002 0.0001 0.0003 -0.0003 0.0010 0.0004 -0.0000 -0.0000 128. H15 (py) 0.0001 0.0004 0.0001 0.0002 0.0012 0.0008 -0.0000 -0.0000 129. H15 (pz) 0.0006 -0.0001 -0.0002 0.0001 0.0007 0.0004 -0.0000 -0.0000 130. H16 (S) -0.0144 0.0032 0.0062 -0.0040 0.0085 0.0023 0.0000 -0.0008 131. H16 (S) -0.0077 0.0017 0.0028 -0.0017 0.0076 0.0016 0.0002 -0.0007 132. H16 (px) 0.0002 0.0002 -0.0002 0.0003 0.0007 0.0005 0.0000 -0.0000 133. H16 (py) 0.0002 0.0003 0.0003 -0.0002 0.0006 0.0005 0.0000 0.0000 134. H16 (pz) -0.0004 0.0002 0.0000 0.0002 0.0008 0.0005 0.0000 -0.0000 135. O17 (S) -0.0003 -0.0001 -0.0003 0.0001 -0.0048 -0.0071 -0.0001 0.0002 136. O17 (S) -0.0002 0.0005 0.0008 0.0005 0.0084 0.0111 0.0001 -0.0008 137. O17 (S) -0.0003 0.0006 0.0018 0.0006 0.0227 0.0295 0.0000 -0.0016 138. O17 (px) 0.0009 -0.0010 -0.0030 0.0005 0.0027 0.0127 0.0003 -0.0012 139. O17 (py) 0.0011 -0.0014 0.0016 -0.0027 0.0462 0.0597 -0.0012 0.0021 140. O17 (pz) 0.0003 -0.0010 -0.0019 0.0017 0.0160 0.0079 -0.0017 0.0021 141. O17 (px) 0.0014 -0.0008 -0.0025 0.0002 -0.0053 0.0048 0.0004 -0.0006 142. O17 (py) 0.0012 -0.0006 0.0011 -0.0015 0.0335 0.0429 -0.0009 0.0017 143. O17 (pz) 0.0002 -0.0010 -0.0015 0.0008 0.0144 0.0069 -0.0013 0.0015 144. O17 (d5) -0.0001 0.0001 -0.0000 0.0002 0.0004 -0.0000 -0.0000 -0.0000 145. O17 (d2) -0.0000 -0.0001 -0.0001 -0.0001 -0.0008 -0.0002 0.0001 -0.0001 146. O17 (d3) 0.0000 -0.0001 -0.0001 -0.0000 0.0005 0.0007 -0.0000 0.0000 147. O17 (d4) 0.0000 -0.0000 -0.0001 -0.0000 0.0002 -0.0011 -0.0000 0.0000 148. O17 (d1) -0.0000 0.0000 -0.0000 0.0001 -0.0013 -0.0008 0.0000 0.0000 149. O18 (S) -0.0002 -0.0000 0.0002 -0.0003 0.0038 -0.0067 0.0005 -0.0000 150. O18 (S) 0.0005 -0.0001 0.0001 0.0002 -0.0074 0.0175 -0.0007 0.0007 151. O18 (S) 0.0010 -0.0005 0.0002 0.0007 -0.0138 0.0240 -0.0005 0.0011 152. O18 (px) 0.0000 0.0003 0.0013 -0.0007 0.0114 0.0502 0.0010 -0.0017 153. O18 (py) 0.0002 -0.0011 -0.0005 0.0002 -0.0340 0.0508 0.0039 -0.0028 154. O18 (pz) 0.0006 -0.0001 0.0027 0.0003 -0.0209 -0.0034 0.0013 -0.0000 155. O18 (px) -0.0003 0.0003 0.0011 -0.0005 0.0052 0.0301 0.0006 -0.0011 156. O18 (py) 0.0004 -0.0009 -0.0003 0.0003 -0.0265 0.0347 0.0027 -0.0014 157. O18 (pz) 0.0004 0.0000 0.0022 0.0002 -0.0124 0.0010 0.0009 0.0002 158. O18 (d5) -0.0000 0.0000 0.0000 0.0000 -0.0008 0.0005 0.0001 -0.0001 159. O18 (d2) -0.0000 -0.0000 -0.0000 -0.0000 0.0007 0.0014 -0.0000 0.0000 160. O18 (d3) -0.0000 0.0000 -0.0000 0.0000 -0.0005 0.0004 0.0001 -0.0001 161. O18 (d4) 0.0000 -0.0000 -0.0000 0.0000 -0.0005 -0.0016 -0.0000 0.0001 162. O18 (d1) 0.0000 0.0000 0.0000 -0.0000 0.0019 -0.0005 -0.0001 0.0002 AO 89 90 91 92 93 94 95 96 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0008 -0.0068 -0.0051 0.0001 -0.0007 0.0000 0.0044 0.0024 2. C 1 (S) -0.0024 0.0200 0.0130 0.0000 0.0010 -0.0006 -0.0173 -0.0107 3. C 1 (S) -0.0016 0.0370 0.0302 -0.0005 0.0008 -0.0004 -0.0430 -0.0211 4. C 1 (px) 0.0022 -0.0155 -0.0147 0.0005 0.0002 0.0003 0.0125 0.0146 5. C 1 (py) -0.0042 0.0248 0.0222 -0.0004 0.0002 -0.0002 0.0184 0.0241 6. C 1 (pz) -0.0014 0.0182 0.0147 -0.0005 0.0002 -0.0004 -0.0263 -0.0124 7. C 1 (px) 0.0000 0.0087 -0.0014 0.0009 -0.0007 -0.0005 0.0062 0.0054 8. C 1 (py) -0.0008 0.0154 0.0069 0.0003 -0.0004 -0.0003 -0.0212 -0.0115 9. C 1 (pz) -0.0000 -0.0019 -0.0025 0.0002 0.0003 0.0000 -0.0329 -0.0175 10. C 1 (d5) 0.0005 0.0012 0.0006 -0.0001 0.0002 -0.0002 -0.0013 -0.0011 11. C 1 (d2) -0.0003 0.0007 0.0007 -0.0001 -0.0001 -0.0000 0.0040 0.0046 12. C 1 (d3) 0.0002 -0.0001 0.0010 -0.0002 0.0000 -0.0000 0.0059 0.0061 13. C 1 (d4) 0.0002 -0.0013 -0.0020 0.0002 -0.0000 0.0001 -0.0008 -0.0003 14. C 1 (d1) 0.0000 0.0006 -0.0012 -0.0001 0.0001 -0.0002 0.0001 -0.0009 15. C 2 (S) -0.0017 0.0095 0.0068 -0.0011 0.0007 -0.0003 0.0011 0.0005 16. C 2 (S) 0.0020 -0.0298 -0.0135 0.0016 -0.0012 0.0017 -0.0177 -0.0081 17. C 2 (S) -0.0002 -0.0108 -0.0066 0.0022 -0.0008 0.0009 0.0319 0.0232 18. C 2 (px) 0.0009 0.0496 0.0517 -0.0073 0.0022 -0.0028 0.0172 0.0079 19. C 2 (py) -0.0002 -0.0094 -0.0071 0.0019 -0.0013 0.0006 0.0062 -0.0153 20. C 2 (pz) 0.0117 -0.0143 -0.0220 -0.0015 0.0015 -0.0014 -0.0189 -0.0039 21. C 2 (px) 0.0008 0.0094 0.0188 -0.0040 0.0013 -0.0011 0.0081 0.0068 22. C 2 (py) 0.0003 -0.0078 -0.0048 0.0006 -0.0004 0.0004 -0.0277 -0.0227 23. C 2 (pz) 0.0051 0.0040 -0.0028 -0.0008 0.0001 -0.0008 -0.0215 -0.0097 24. C 2 (d5) 0.0003 -0.0101 -0.0046 -0.0004 0.0002 0.0003 -0.0003 0.0006 25. C 2 (d2) -0.0000 -0.0092 -0.0053 -0.0001 0.0000 0.0001 -0.0014 -0.0010 26. C 2 (d3) -0.0004 0.0065 0.0042 0.0000 -0.0003 -0.0001 -0.0010 -0.0003 27. C 2 (d4) -0.0000 0.0062 0.0019 0.0004 -0.0005 -0.0002 -0.0003 0.0002 28. C 2 (d1) 0.0002 -0.0057 -0.0012 -0.0006 -0.0003 0.0003 0.0036 0.0010 29. C 3 (S) -0.0002 0.0012 -0.0004 0.0001 0.0002 -0.0002 -0.0707 -0.0003 30. C 3 (S) 0.0002 0.0007 0.0016 -0.0001 0.0003 0.0002 0.1420 0.0080 31. C 3 (S) 0.0002 -0.0259 -0.0151 -0.0002 0.0004 0.0012 0.0774 0.0009 32. C 3 (px) 0.0010 0.0005 0.0002 -0.0002 -0.0003 -0.0003 0.0414 0.0195 33. C 3 (py) -0.0001 -0.0036 -0.0016 -0.0001 0.0002 0.0008 0.1555 0.0700 34. C 3 (pz) -0.0013 -0.0017 0.0019 -0.0007 -0.0003 -0.0000 0.3223 0.1399 35. C 3 (px) 0.0004 0.0033 0.0013 -0.0001 -0.0003 -0.0003 0.0179 0.0088 36. C 3 (py) 0.0004 -0.0105 -0.0051 -0.0003 0.0001 0.0007 0.0536 0.0208 37. C 3 (pz) -0.0005 0.0032 0.0048 -0.0003 0.0001 -0.0002 0.1094 0.0407 38. C 3 (d5) -0.0000 0.0005 -0.0003 -0.0000 -0.0000 -0.0000 0.0145 0.0103 39. C 3 (d2) -0.0001 -0.0001 -0.0003 0.0000 -0.0000 -0.0000 0.0034 0.0007 40. C 3 (d3) -0.0001 0.0013 0.0010 -0.0000 -0.0001 -0.0000 0.0109 0.0064 41. C 3 (d4) 0.0001 0.0013 0.0014 -0.0000 -0.0001 -0.0000 -0.0037 -0.0026 42. C 3 (d1) 0.0001 0.0005 -0.0003 0.0000 -0.0001 -0.0000 0.0032 0.0004 43. C 4 (S) 0.0007 -0.0689 -0.0039 -0.0072 0.0011 0.0096 0.0009 0.0000 44. C 4 (S) -0.0012 0.1356 0.0135 0.0102 -0.0021 -0.0135 -0.0053 -0.0004 45. C 4 (S) -0.0007 0.0605 -0.0005 0.0055 -0.0026 -0.0072 0.0091 0.0079 46. C 4 (px) -0.0023 -0.2101 -0.0947 0.0010 0.0042 0.0113 -0.0080 -0.0144 47. C 4 (py) 0.0017 0.0555 0.0204 0.0034 0.0110 -0.0045 0.0051 0.0004 48. C 4 (pz) -0.0014 0.2771 0.1284 0.0116 -0.0051 -0.0045 -0.0111 -0.0038 49. C 4 (px) -0.0008 -0.0837 -0.0357 0.0003 0.0017 0.0046 -0.0106 -0.0120 50. C 4 (py) 0.0005 0.0279 0.0108 0.0014 0.0050 -0.0020 0.0003 -0.0001 51. C 4 (pz) -0.0005 0.1032 0.0467 0.0047 -0.0014 -0.0017 -0.0057 -0.0017 52. C 4 (d5) 0.0002 0.0068 0.0040 0.0000 -0.0001 -0.0002 -0.0004 0.0002 53. C 4 (d2) 0.0003 -0.0140 -0.0080 -0.0002 -0.0001 0.0004 -0.0012 -0.0008 54. C 4 (d3) -0.0002 0.0055 0.0038 -0.0002 -0.0004 -0.0002 -0.0002 -0.0004 55. C 4 (d4) -0.0002 0.0040 0.0020 0.0003 -0.0004 0.0001 0.0004 0.0001 56. C 4 (d1) 0.0001 -0.0028 -0.0020 -0.0003 0.0001 -0.0002 0.0011 -0.0001 57. C 5 (S) -0.0002 0.0041 0.0023 0.0001 0.0001 -0.0004 0.0107 0.0084 58. C 5 (S) 0.0002 -0.0150 -0.0083 0.0000 0.0009 0.0007 -0.0360 -0.0184 59. C 5 (S) 0.0003 -0.0175 -0.0069 -0.0001 0.0023 0.0008 -0.0224 -0.0182 60. C 5 (px) 0.0002 -0.0042 -0.0127 0.0006 0.0011 0.0001 -0.0301 -0.0331 61. C 5 (py) 0.0003 -0.0231 -0.0153 0.0002 0.0024 0.0006 0.0056 -0.0090 62. C 5 (pz) 0.0001 -0.0018 0.0125 -0.0007 0.0003 0.0003 -0.0518 -0.0582 63. C 5 (px) -0.0001 0.0157 0.0059 0.0005 0.0006 -0.0004 -0.0034 -0.0090 64. C 5 (py) -0.0001 -0.0144 -0.0088 0.0002 0.0017 0.0006 0.0251 0.0099 65. C 5 (pz) -0.0004 0.0145 0.0136 -0.0000 -0.0004 -0.0000 -0.0224 -0.0252 66. C 5 (d5) -0.0001 0.0024 0.0020 0.0001 0.0000 0.0001 0.0114 0.0058 67. C 5 (d2) -0.0001 -0.0013 -0.0020 0.0000 -0.0001 -0.0000 0.0102 0.0035 68. C 5 (d3) 0.0000 -0.0008 -0.0012 -0.0001 -0.0002 -0.0002 0.0024 0.0033 69. C 5 (d4) 0.0000 0.0015 0.0021 -0.0000 0.0001 0.0000 0.0031 0.0007 70. C 5 (d1) 0.0000 -0.0003 0.0000 -0.0001 -0.0001 -0.0001 0.0055 0.0038 71. C 6 (S) -0.0002 0.0074 0.0058 0.0003 0.0007 0.0006 0.0043 0.0027 72. C 6 (S) 0.0003 -0.0278 -0.0142 -0.0016 -0.0014 -0.0006 -0.0039 -0.0062 73. C 6 (S) 0.0004 -0.0206 -0.0145 -0.0015 -0.0012 -0.0013 -0.0414 -0.0244 74. C 6 (px) 0.0009 0.0046 0.0207 -0.0035 -0.0021 -0.0020 -0.0026 -0.0041 75. C 6 (py) 0.0001 -0.0236 -0.0209 -0.0020 -0.0035 -0.0028 0.0071 0.0091 76. C 6 (pz) 0.0006 -0.0421 -0.0549 -0.0023 -0.0036 -0.0048 -0.0090 -0.0027 77. C 6 (px) 0.0003 -0.0069 0.0025 -0.0016 -0.0005 -0.0008 -0.0013 0.0013 78. C 6 (py) 0.0006 -0.0198 -0.0125 -0.0011 -0.0006 -0.0009 0.0057 0.0033 79. C 6 (pz) 0.0004 -0.0148 -0.0229 -0.0012 -0.0015 -0.0026 -0.0201 -0.0086 80. C 6 (d5) -0.0000 0.0125 0.0065 0.0002 -0.0004 -0.0004 -0.0017 -0.0014 81. C 6 (d2) -0.0001 -0.0054 -0.0050 0.0001 -0.0003 -0.0001 0.0003 0.0005 82. C 6 (d3) -0.0000 0.0102 0.0036 0.0002 -0.0003 -0.0007 0.0031 0.0031 83. C 6 (d4) -0.0001 -0.0034 -0.0000 -0.0001 -0.0002 0.0004 -0.0001 -0.0004 84. C 6 (d1) 0.0000 -0.0053 -0.0038 -0.0001 0.0001 -0.0002 0.0020 0.0016 85. H 7 (S) 0.0010 0.0199 0.0255 -0.0025 -0.0010 -0.0008 0.0129 -0.0068 86. H 7 (S) -0.0002 0.0184 0.0126 -0.0008 -0.0012 -0.0007 0.0186 0.0026 87. H 7 (px) -0.0001 0.0018 0.0006 -0.0000 0.0000 -0.0001 0.0003 0.0009 88. H 7 (py) -0.0001 -0.0012 -0.0012 0.0001 -0.0000 0.0001 -0.0002 -0.0003 89. H 7 (pz) 0.0004 -0.0007 -0.0007 -0.0001 0.0001 -0.0000 -0.0007 -0.0004 90. H 8 (S) -0.0007 0.3847 0.1582 0.0126 -0.0051 -0.0163 -0.0025 0.0055 91. H 8 (S) -0.0007 0.1582 0.0778 0.0038 -0.0021 -0.0051 0.0001 0.0015 92. H 8 (px) -0.0001 0.0126 0.0038 0.0008 -0.0001 -0.0006 -0.0006 -0.0001 93. H 8 (py) 0.0001 -0.0051 -0.0021 -0.0001 0.0004 0.0001 -0.0002 -0.0003 94. H 8 (pz) -0.0000 -0.0163 -0.0051 -0.0006 0.0001 0.0011 0.0002 -0.0002 95. H 9 (S) -0.0007 -0.0025 0.0001 -0.0006 -0.0002 0.0002 0.3913 0.1577 96. H 9 (S) -0.0004 0.0055 0.0015 -0.0001 -0.0003 -0.0002 0.1577 0.0829 97. H 9 (px) 0.0001 -0.0010 -0.0006 -0.0000 0.0000 0.0000 -0.0018 -0.0005 98. H 9 (py) 0.0001 -0.0002 -0.0003 0.0000 0.0000 0.0000 -0.0076 -0.0016 99. H 9 (pz) 0.0000 -0.0001 -0.0002 0.0000 -0.0000 -0.0000 -0.0204 -0.0062 100. H10 (S) 0.0002 -0.0009 0.0163 -0.0008 0.0002 0.0005 -0.0341 -0.0218 101. H10 (S) 0.0002 0.0120 0.0161 -0.0002 0.0001 -0.0000 -0.0150 -0.0079 102. H10 (px) 0.0000 -0.0012 -0.0001 -0.0000 0.0000 0.0001 -0.0022 -0.0019 103. H10 (py) 0.0000 -0.0005 -0.0004 0.0000 0.0001 0.0000 -0.0008 -0.0009 104. H10 (pz) 0.0000 0.0003 -0.0000 0.0000 0.0000 -0.0000 -0.0013 -0.0013 105. H11 (S) 0.0109 -0.0527 -0.0396 -0.0010 0.0015 0.0002 -0.0151 0.0020 106. H11 (S) 0.0042 -0.0416 -0.0267 -0.0011 0.0016 0.0003 -0.0063 -0.0007 107. H11 (px) 0.0001 0.0017 0.0015 -0.0002 0.0001 -0.0001 -0.0020 -0.0010 108. H11 (py) 0.0002 -0.0002 -0.0004 0.0001 -0.0001 0.0000 -0.0025 -0.0012 109. H11 (pz) -0.0005 0.0010 0.0011 -0.0001 0.0000 0.0000 0.0021 0.0007 110. H12 (S) 0.0002 -0.0002 -0.0011 0.0001 0.0001 -0.0004 -0.0444 -0.0516 111. H12 (S) 0.0003 -0.0059 -0.0041 -0.0001 0.0001 0.0000 -0.0395 -0.0261 112. H12 (px) 0.0000 0.0002 0.0002 -0.0000 -0.0000 -0.0000 0.0024 0.0005 113. H12 (py) -0.0000 0.0004 0.0003 -0.0000 -0.0000 -0.0000 0.0056 -0.0004 114. H12 (pz) -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0107 0.0051 115. H13 (S) 0.0013 -0.0378 -0.0470 0.0032 0.0104 -0.0064 0.0051 0.0003 116. H13 (S) 0.0011 -0.0415 -0.0268 -0.0001 0.0048 -0.0007 0.0018 -0.0003 117. H13 (px) -0.0001 -0.0074 -0.0028 -0.0001 0.0000 0.0005 -0.0001 -0.0003 118. H13 (py) 0.0000 0.0009 0.0029 -0.0003 -0.0003 0.0006 -0.0004 -0.0001 119. H13 (pz) -0.0000 0.0104 0.0035 0.0006 0.0001 -0.0006 -0.0003 -0.0003 120. H14 (S) -0.0002 0.0072 -0.0029 -0.0000 -0.0019 -0.0006 0.0500 0.0560 121. H14 (S) -0.0004 0.0104 0.0013 -0.0001 -0.0015 -0.0008 0.0585 0.0429 122. H14 (px) 0.0000 -0.0001 -0.0006 0.0000 0.0000 -0.0000 -0.0008 -0.0001 123. H14 (py) -0.0000 0.0004 -0.0001 0.0000 0.0000 -0.0000 0.0003 0.0012 124. H14 (pz) -0.0000 0.0006 0.0006 0.0000 -0.0001 0.0000 -0.0010 0.0005 125. H15 (S) -0.0010 -0.0227 -0.0181 0.0017 0.0001 0.0021 0.0020 0.0018 126. H15 (S) -0.0009 -0.0143 -0.0111 0.0011 -0.0002 0.0014 -0.0033 -0.0009 127. H15 (px) -0.0000 0.0005 0.0004 0.0000 -0.0001 -0.0000 0.0004 0.0003 128. H15 (py) 0.0000 -0.0006 -0.0002 -0.0001 -0.0001 -0.0001 -0.0000 0.0002 129. H15 (pz) 0.0000 -0.0026 -0.0025 -0.0000 -0.0001 -0.0001 0.0005 0.0004 130. H16 (S) 0.0002 0.0523 0.0609 -0.0003 0.0007 0.0013 -0.0010 -0.0068 131. H16 (S) 0.0003 0.0541 0.0405 0.0006 0.0002 -0.0006 -0.0022 -0.0023 132. H16 (px) 0.0000 0.0003 -0.0006 -0.0001 -0.0001 -0.0001 0.0004 0.0004 133. H16 (py) -0.0000 -0.0005 -0.0000 -0.0001 -0.0001 -0.0000 -0.0005 -0.0003 134. H16 (pz) 0.0001 -0.0009 0.0007 -0.0002 -0.0000 0.0000 0.0005 0.0000 135. O17 (S) 0.0003 0.0000 0.0002 0.0001 0.0001 0.0001 -0.0001 -0.0071 136. O17 (S) -0.0005 -0.0029 -0.0015 -0.0001 -0.0003 -0.0000 -0.0085 0.0140 137. O17 (S) -0.0013 0.0049 -0.0010 0.0006 -0.0008 -0.0004 0.0035 0.0287 138. O17 (px) -0.0015 -0.0053 -0.0042 0.0003 0.0001 0.0001 0.0200 0.0126 139. O17 (py) 0.0016 -0.0024 -0.0085 0.0000 0.0002 -0.0004 -0.0228 -0.0454 140. O17 (pz) 0.0008 0.0038 0.0044 0.0005 0.0001 -0.0001 -0.0905 -0.1086 141. O17 (px) -0.0009 -0.0054 -0.0050 0.0003 -0.0001 0.0002 0.0030 0.0019 142. O17 (py) 0.0013 -0.0018 -0.0080 0.0003 -0.0001 -0.0004 -0.0190 -0.0325 143. O17 (pz) 0.0005 0.0035 0.0040 0.0003 0.0001 -0.0000 -0.0702 -0.0787 144. O17 (d5) -0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0044 0.0018 145. O17 (d2) -0.0000 0.0002 0.0001 0.0000 0.0000 -0.0000 -0.0045 -0.0005 146. O17 (d3) 0.0000 0.0002 0.0002 0.0000 0.0000 -0.0000 -0.0008 -0.0023 147. O17 (d4) 0.0001 -0.0004 -0.0002 0.0000 -0.0000 0.0000 -0.0002 0.0001 148. O17 (d1) -0.0000 -0.0001 -0.0002 0.0000 0.0000 -0.0000 -0.0033 -0.0014 149. O18 (S) -0.0003 0.0021 0.0017 -0.0002 0.0001 0.0000 0.0008 0.0014 150. O18 (S) 0.0007 -0.0030 -0.0033 0.0003 -0.0004 0.0001 -0.0025 -0.0029 151. O18 (S) 0.0009 -0.0172 -0.0104 -0.0001 -0.0004 0.0004 -0.0083 -0.0094 152. O18 (px) -0.0019 0.0052 0.0058 -0.0002 -0.0013 0.0002 0.0070 0.0102 153. O18 (py) -0.0026 -0.0126 -0.0212 0.0012 -0.0000 -0.0000 -0.0071 -0.0007 154. O18 (pz) -0.0011 -0.0181 -0.0179 0.0013 -0.0004 0.0011 0.0215 0.0268 155. O18 (px) -0.0012 0.0041 0.0044 -0.0001 -0.0008 0.0002 0.0081 0.0101 156. O18 (py) -0.0015 -0.0126 -0.0177 0.0010 0.0000 0.0000 -0.0020 0.0011 157. O18 (pz) -0.0009 -0.0141 -0.0125 0.0008 -0.0004 0.0008 0.0211 0.0214 158. O18 (d5) -0.0000 -0.0001 -0.0002 0.0000 -0.0000 0.0000 0.0002 0.0005 159. O18 (d2) 0.0000 0.0005 0.0006 -0.0000 -0.0000 -0.0000 -0.0005 -0.0007 160. O18 (d3) -0.0001 0.0003 0.0000 0.0000 -0.0000 -0.0000 0.0004 0.0005 161. O18 (d4) 0.0000 -0.0003 -0.0003 0.0000 0.0000 -0.0000 -0.0000 -0.0003 162. O18 (d1) 0.0002 -0.0001 0.0001 -0.0000 -0.0000 0.0000 -0.0002 -0.0005 AO 97 98 99 100 101 102 103 104 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0001 -0.0003 -0.0005 0.0010 0.0009 0.0006 0.0002 0.0000 2. C 1 (S) -0.0004 -0.0001 0.0012 -0.0033 -0.0043 -0.0006 0.0000 -0.0001 3. C 1 (S) -0.0009 -0.0006 0.0030 0.0194 0.0126 0.0001 0.0004 0.0001 4. C 1 (px) 0.0017 0.0021 -0.0015 -0.0029 0.0010 0.0002 -0.0006 0.0006 5. C 1 (py) 0.0005 0.0004 -0.0009 0.0077 0.0070 0.0005 -0.0002 -0.0000 6. C 1 (pz) -0.0011 -0.0005 0.0015 -0.0044 -0.0030 0.0007 -0.0001 0.0005 7. C 1 (px) -0.0004 0.0001 -0.0008 -0.0154 -0.0090 0.0001 -0.0004 0.0002 8. C 1 (py) 0.0004 0.0002 0.0008 0.0065 0.0041 -0.0001 -0.0001 -0.0003 9. C 1 (pz) 0.0000 0.0007 0.0014 0.0004 -0.0013 0.0004 -0.0001 0.0003 10. C 1 (d5) 0.0003 0.0002 -0.0000 -0.0006 -0.0013 0.0000 0.0000 0.0001 11. C 1 (d2) -0.0003 -0.0003 0.0001 -0.0002 0.0017 -0.0001 0.0000 -0.0001 12. C 1 (d3) 0.0000 -0.0000 0.0000 0.0007 0.0020 -0.0001 0.0000 -0.0001 13. C 1 (d4) 0.0006 0.0001 -0.0001 0.0046 0.0044 -0.0001 0.0001 -0.0001 14. C 1 (d1) -0.0002 -0.0001 -0.0001 0.0004 0.0002 -0.0000 0.0000 -0.0001 15. C 2 (S) -0.0001 -0.0005 -0.0004 0.0012 0.0001 0.0003 0.0002 0.0000 16. C 2 (S) 0.0006 0.0013 0.0016 0.0045 0.0020 0.0002 -0.0000 -0.0000 17. C 2 (S) -0.0000 0.0009 -0.0009 -0.0295 -0.0187 -0.0006 -0.0005 0.0003 18. C 2 (px) -0.0006 -0.0011 -0.0008 -0.0023 0.0052 -0.0004 0.0000 -0.0002 19. C 2 (py) -0.0009 -0.0014 -0.0015 -0.0026 0.0013 -0.0005 -0.0002 -0.0003 20. C 2 (pz) 0.0032 0.0032 0.0012 0.0058 0.0058 0.0003 0.0007 0.0003 21. C 2 (px) -0.0000 -0.0005 -0.0002 0.0134 0.0108 0.0004 0.0003 -0.0002 22. C 2 (py) -0.0001 -0.0001 0.0006 0.0061 0.0031 0.0001 -0.0001 -0.0001 23. C 2 (pz) 0.0016 0.0010 0.0012 0.0122 0.0103 -0.0000 0.0003 -0.0002 24. C 2 (d5) 0.0002 0.0001 0.0001 0.0011 0.0003 0.0000 0.0000 -0.0000 25. C 2 (d2) -0.0000 -0.0000 0.0001 -0.0004 -0.0005 -0.0000 -0.0000 -0.0000 26. C 2 (d3) -0.0001 -0.0001 0.0001 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 27. C 2 (d4) 0.0000 0.0000 0.0000 -0.0002 0.0002 -0.0001 -0.0001 -0.0000 28. C 2 (d1) -0.0000 -0.0001 -0.0002 -0.0005 -0.0003 -0.0001 -0.0001 -0.0001 29. C 3 (S) 0.0008 0.0059 0.0102 0.0125 0.0105 -0.0012 0.0004 -0.0005 30. C 3 (S) -0.0017 -0.0085 -0.0157 -0.0379 -0.0228 0.0016 -0.0009 0.0021 31. C 3 (S) -0.0012 -0.0037 -0.0093 -0.0328 -0.0249 0.0014 -0.0013 0.0014 32. C 3 (px) 0.0078 -0.0016 -0.0014 0.0243 0.0328 -0.0048 0.0023 -0.0025 33. C 3 (py) -0.0020 0.0092 -0.0100 -0.0252 -0.0278 0.0033 -0.0035 0.0023 34. C 3 (pz) -0.0012 -0.0090 -0.0121 0.0113 0.0120 -0.0034 0.0015 -0.0033 35. C 3 (px) 0.0024 -0.0000 -0.0005 -0.0061 0.0009 -0.0018 0.0007 -0.0007 36. C 3 (py) -0.0005 0.0036 -0.0041 -0.0058 -0.0093 0.0016 -0.0016 0.0010 37. C 3 (pz) -0.0002 -0.0042 -0.0044 0.0147 0.0114 -0.0011 0.0012 -0.0012 38. C 3 (d5) -0.0001 0.0001 -0.0003 -0.0125 -0.0049 -0.0006 -0.0002 0.0000 39. C 3 (d2) -0.0006 0.0001 0.0000 -0.0070 -0.0066 0.0001 -0.0003 -0.0001 40. C 3 (d3) 0.0000 -0.0001 -0.0003 0.0020 0.0014 -0.0002 -0.0002 -0.0001 41. C 3 (d4) 0.0004 0.0005 -0.0003 0.0120 0.0045 0.0005 -0.0005 -0.0003 42. C 3 (d1) 0.0002 -0.0003 -0.0001 -0.0063 -0.0011 -0.0007 0.0000 0.0000 43. C 4 (S) 0.0000 -0.0002 -0.0002 0.0025 0.0003 0.0002 -0.0000 -0.0003 44. C 4 (S) -0.0001 0.0000 0.0007 -0.0068 -0.0039 -0.0006 -0.0008 0.0000 45. C 4 (S) -0.0002 -0.0002 0.0003 -0.0105 -0.0031 -0.0013 -0.0013 -0.0000 46. C 4 (px) -0.0001 0.0000 -0.0001 0.0115 -0.0001 0.0013 0.0010 -0.0000 47. C 4 (py) 0.0002 0.0002 -0.0012 0.0077 0.0064 0.0010 0.0017 0.0005 48. C 4 (pz) -0.0012 0.0001 -0.0002 -0.0024 0.0078 -0.0005 0.0007 0.0004 49. C 4 (px) 0.0001 -0.0004 0.0001 0.0242 0.0110 0.0013 0.0009 -0.0003 50. C 4 (py) 0.0001 -0.0001 -0.0003 -0.0058 -0.0026 0.0003 0.0011 0.0001 51. C 4 (pz) -0.0004 0.0002 -0.0001 0.0010 0.0052 0.0000 0.0008 0.0005 52. C 4 (d5) 0.0000 0.0001 -0.0000 0.0028 0.0026 -0.0000 -0.0002 0.0001 53. C 4 (d2) 0.0001 0.0002 0.0001 -0.0011 -0.0016 0.0000 -0.0001 0.0000 54. C 4 (d3) -0.0001 -0.0001 0.0000 0.0007 0.0013 -0.0001 -0.0001 0.0000 55. C 4 (d4) -0.0001 -0.0000 -0.0000 0.0002 -0.0002 -0.0000 -0.0002 -0.0000 56. C 4 (d1) 0.0000 -0.0001 -0.0001 -0.0020 -0.0016 0.0000 0.0002 -0.0000 57. C 5 (S) 0.0006 -0.0006 0.0004 -0.0684 -0.0018 -0.0091 0.0022 0.0077 58. C 5 (S) -0.0014 0.0019 -0.0001 0.1336 0.0093 0.0132 -0.0026 -0.0105 59. C 5 (S) -0.0019 0.0017 -0.0009 0.0575 -0.0092 0.0085 -0.0008 -0.0046 60. C 5 (px) -0.0038 0.0033 -0.0028 -0.2774 -0.1283 -0.0061 0.0029 0.0118 61. C 5 (py) 0.0028 -0.0030 0.0009 0.0515 0.0296 0.0029 0.0108 -0.0005 62. C 5 (pz) -0.0032 0.0020 -0.0034 0.2083 0.0921 0.0128 -0.0007 0.0034 63. C 5 (px) -0.0021 0.0011 -0.0016 -0.1103 -0.0488 -0.0022 0.0015 0.0051 64. C 5 (py) 0.0010 -0.0009 -0.0006 0.0160 0.0102 0.0012 0.0046 -0.0001 65. C 5 (pz) -0.0019 0.0011 -0.0015 0.0731 0.0290 0.0051 -0.0008 0.0017 66. C 5 (d5) -0.0002 -0.0000 -0.0004 0.0012 0.0009 -0.0001 -0.0002 -0.0001 67. C 5 (d2) -0.0003 -0.0000 -0.0008 -0.0147 -0.0085 -0.0003 -0.0003 0.0003 68. C 5 (d3) 0.0002 0.0002 0.0002 0.0010 0.0003 -0.0003 -0.0003 -0.0003 69. C 5 (d4) 0.0000 0.0002 -0.0004 0.0086 0.0049 0.0003 -0.0002 0.0000 70. C 5 (d1) 0.0001 0.0000 0.0001 -0.0014 0.0000 -0.0003 0.0002 -0.0002 71. C 6 (S) -0.0002 -0.0001 -0.0003 0.0073 0.0059 -0.0005 -0.0010 0.0003 72. C 6 (S) 0.0006 -0.0004 0.0006 -0.0268 -0.0131 0.0002 0.0026 -0.0000 73. C 6 (S) 0.0011 -0.0013 0.0025 -0.0106 -0.0061 0.0002 0.0027 -0.0010 74. C 6 (px) 0.0000 0.0000 0.0004 0.0350 0.0449 -0.0016 -0.0019 0.0014 75. C 6 (py) -0.0008 0.0019 -0.0009 0.0178 0.0081 -0.0014 -0.0073 0.0022 76. C 6 (pz) 0.0008 -0.0010 0.0015 -0.0254 -0.0371 0.0016 0.0030 -0.0022 77. C 6 (px) 0.0003 0.0002 0.0004 0.0119 0.0185 -0.0009 -0.0006 0.0005 78. C 6 (py) -0.0003 0.0014 -0.0009 0.0148 0.0067 0.0001 -0.0030 0.0014 79. C 6 (pz) 0.0008 -0.0010 0.0017 -0.0000 -0.0098 0.0009 0.0019 -0.0016 80. C 6 (d5) -0.0001 -0.0000 -0.0000 0.0043 0.0034 0.0001 -0.0000 0.0002 81. C 6 (d2) -0.0000 0.0001 0.0000 -0.0118 -0.0066 -0.0004 -0.0001 0.0002 82. C 6 (d3) 0.0001 -0.0001 0.0001 -0.0052 -0.0008 -0.0006 -0.0003 0.0000 83. C 6 (d4) 0.0000 -0.0001 0.0000 0.0076 0.0052 0.0000 -0.0001 0.0001 84. C 6 (d1) 0.0002 -0.0002 0.0001 0.0086 0.0025 0.0004 0.0001 -0.0007 85. H 7 (S) -0.0008 -0.0012 -0.0010 -0.0043 0.0034 -0.0007 -0.0003 -0.0004 86. H 7 (S) -0.0008 -0.0010 -0.0010 -0.0094 -0.0019 -0.0008 -0.0002 -0.0002 87. H 7 (px) -0.0000 -0.0000 0.0000 -0.0001 -0.0001 0.0000 -0.0000 0.0000 88. H 7 (py) 0.0000 -0.0000 -0.0000 0.0001 -0.0002 0.0000 0.0000 -0.0000 89. H 7 (pz) 0.0001 0.0001 0.0000 0.0002 0.0002 0.0000 0.0000 0.0000 90. H 8 (S) -0.0010 -0.0002 -0.0001 -0.0009 0.0120 -0.0012 -0.0005 0.0003 91. H 8 (S) -0.0006 -0.0003 -0.0002 0.0163 0.0161 -0.0001 -0.0004 -0.0000 92. H 8 (px) -0.0000 0.0000 0.0000 -0.0008 -0.0002 -0.0000 0.0000 0.0000 93. H 8 (py) 0.0000 0.0000 -0.0000 0.0002 0.0001 0.0000 0.0001 0.0000 94. H 8 (pz) 0.0000 0.0000 -0.0000 0.0005 -0.0000 0.0001 0.0000 -0.0000 95. H 9 (S) -0.0018 -0.0076 -0.0204 -0.0341 -0.0150 -0.0022 -0.0008 -0.0013 96. H 9 (S) -0.0005 -0.0016 -0.0062 -0.0218 -0.0079 -0.0019 -0.0009 -0.0013 97. H 9 (px) 0.0002 0.0000 0.0001 0.0010 0.0010 -0.0001 0.0001 -0.0001 98. H 9 (py) 0.0000 0.0007 0.0005 -0.0005 -0.0006 0.0001 -0.0001 0.0001 99. H 9 (pz) 0.0001 0.0005 0.0014 0.0007 0.0007 -0.0001 0.0001 -0.0000 100. H10 (S) 0.0010 -0.0005 0.0007 0.3836 0.1557 0.0177 -0.0023 -0.0116 101. H10 (S) 0.0010 -0.0006 0.0007 0.1557 0.0760 0.0056 -0.0003 -0.0035 102. H10 (px) -0.0001 0.0001 -0.0001 0.0177 0.0056 0.0012 -0.0001 -0.0006 103. H10 (py) 0.0001 -0.0001 0.0001 -0.0023 -0.0003 -0.0001 0.0004 0.0002 104. H10 (pz) -0.0001 0.0001 -0.0000 -0.0116 -0.0035 -0.0006 0.0002 0.0008 105. H11 (S) 0.0033 0.0037 0.0018 0.0080 0.0043 0.0005 0.0006 0.0002 106. H11 (S) 0.0013 0.0015 0.0005 0.0024 -0.0012 0.0004 0.0003 0.0001 107. H11 (px) 0.0000 0.0000 0.0001 -0.0004 -0.0000 -0.0000 0.0000 0.0000 108. H11 (py) 0.0000 0.0001 0.0001 0.0002 0.0003 -0.0000 0.0000 0.0000 109. H11 (pz) -0.0002 -0.0002 -0.0002 -0.0004 -0.0002 -0.0000 -0.0000 -0.0000 110. H12 (S) -0.0004 -0.0124 0.0001 -0.0033 0.0070 -0.0015 0.0032 -0.0006 111. H12 (S) 0.0002 -0.0037 0.0019 0.0045 0.0058 -0.0004 0.0020 -0.0003 112. H12 (px) 0.0002 -0.0002 -0.0001 0.0020 0.0015 -0.0001 0.0001 -0.0001 113. H12 (py) -0.0001 -0.0008 -0.0006 -0.0009 -0.0005 0.0000 0.0000 -0.0000 114. H12 (pz) -0.0000 -0.0002 -0.0004 0.0002 0.0002 -0.0001 0.0000 -0.0001 115. H13 (S) 0.0007 0.0002 -0.0004 0.0040 -0.0018 0.0011 0.0015 0.0002 116. H13 (S) 0.0006 0.0003 -0.0002 0.0031 -0.0015 0.0009 0.0013 0.0001 117. H13 (px) -0.0000 -0.0000 -0.0000 -0.0003 -0.0003 0.0000 0.0000 0.0000 118. H13 (py) -0.0000 -0.0000 0.0000 -0.0005 0.0000 -0.0000 0.0000 0.0000 119. H13 (pz) -0.0000 -0.0000 -0.0000 0.0003 0.0005 0.0000 0.0000 0.0000 120. H14 (S) 0.0008 0.0004 0.0012 -0.0383 -0.0447 -0.0023 -0.0074 -0.0100 121. H14 (S) 0.0002 -0.0001 -0.0009 -0.0407 -0.0236 -0.0030 -0.0030 -0.0027 122. H14 (px) -0.0001 0.0001 0.0000 -0.0094 -0.0051 -0.0002 -0.0001 0.0001 123. H14 (py) 0.0001 -0.0001 0.0001 0.0026 -0.0004 0.0002 -0.0001 -0.0006 124. H14 (pz) -0.0001 0.0001 0.0001 0.0080 0.0014 0.0005 -0.0005 -0.0007 125. H15 (S) -0.0007 0.0014 -0.0011 -0.0373 -0.0308 -0.0001 -0.0016 0.0014 126. H15 (S) -0.0007 0.0009 -0.0005 -0.0264 -0.0185 -0.0003 -0.0010 0.0011 127. H15 (px) -0.0000 0.0001 -0.0000 0.0007 0.0003 0.0000 -0.0001 -0.0000 128. H15 (py) -0.0000 0.0000 0.0000 0.0007 0.0007 -0.0001 -0.0002 0.0000 129. H15 (pz) 0.0000 -0.0000 0.0000 -0.0021 -0.0022 0.0000 0.0000 -0.0001 130. H16 (S) -0.0001 0.0000 -0.0004 0.0502 0.0570 -0.0006 -0.0006 0.0014 131. H16 (S) -0.0000 -0.0001 -0.0001 0.0510 0.0377 0.0008 -0.0004 -0.0000 132. H16 (px) 0.0000 -0.0000 0.0000 0.0013 0.0002 0.0000 -0.0000 -0.0001 133. H16 (py) -0.0000 0.0001 -0.0000 0.0003 0.0001 -0.0000 -0.0002 0.0001 134. H16 (pz) 0.0000 -0.0000 0.0000 -0.0003 0.0011 -0.0001 0.0001 0.0000 135. O17 (S) -0.0007 -0.0002 0.0012 -0.0068 -0.0041 -0.0002 0.0005 0.0002 136. O17 (S) 0.0006 0.0007 -0.0013 0.0168 0.0108 0.0007 -0.0008 -0.0004 137. O17 (S) -0.0001 0.0006 -0.0014 0.0281 0.0170 0.0013 -0.0010 -0.0008 138. O17 (px) -0.0079 0.0004 0.0029 -0.0560 -0.0538 0.0008 -0.0006 0.0014 139. O17 (py) 0.0011 -0.0019 0.0003 0.0129 0.0133 -0.0018 0.0008 -0.0012 140. O17 (pz) 0.0026 -0.0005 -0.0014 0.0029 -0.0209 0.0011 -0.0002 0.0013 141. O17 (px) -0.0043 0.0011 0.0014 -0.0424 -0.0396 0.0007 -0.0008 0.0011 142. O17 (py) 0.0015 -0.0015 0.0001 0.0062 0.0093 -0.0015 0.0006 -0.0010 143. O17 (pz) 0.0012 -0.0003 -0.0005 -0.0009 -0.0174 0.0010 -0.0002 0.0011 144. O17 (d5) -0.0000 -0.0000 -0.0002 -0.0000 -0.0004 -0.0000 -0.0000 -0.0000 145. O17 (d2) -0.0002 0.0002 0.0004 -0.0005 -0.0006 0.0001 -0.0000 0.0000 146. O17 (d3) 0.0000 0.0001 -0.0001 -0.0002 -0.0007 0.0000 -0.0000 0.0000 147. O17 (d4) 0.0001 0.0001 -0.0002 -0.0010 -0.0004 0.0001 -0.0000 0.0001 148. O17 (d1) -0.0001 -0.0002 0.0003 -0.0007 -0.0008 -0.0000 0.0000 -0.0000 149. O18 (S) -0.0002 -0.0002 0.0001 -0.0007 -0.0001 0.0000 0.0000 -0.0001 150. O18 (S) 0.0004 0.0000 -0.0002 0.0014 0.0005 0.0001 0.0000 -0.0000 151. O18 (S) 0.0004 -0.0002 0.0001 0.0036 0.0005 0.0002 0.0002 -0.0001 152. O18 (px) -0.0024 -0.0025 0.0011 0.0028 0.0080 0.0003 0.0003 -0.0006 153. O18 (py) -0.0024 0.0000 0.0002 -0.0136 -0.0127 0.0007 -0.0001 0.0001 154. O18 (pz) 0.0007 -0.0001 -0.0005 0.0106 0.0190 -0.0005 -0.0003 -0.0007 155. O18 (px) -0.0014 -0.0016 0.0006 0.0044 0.0077 0.0001 0.0002 -0.0005 156. O18 (py) -0.0019 0.0000 0.0001 -0.0119 -0.0106 0.0005 -0.0001 0.0002 157. O18 (pz) 0.0004 -0.0004 -0.0005 0.0087 0.0146 -0.0005 -0.0001 -0.0006 158. O18 (d5) -0.0000 -0.0000 0.0000 0.0002 0.0005 0.0000 -0.0000 -0.0000 159. O18 (d2) -0.0001 -0.0001 0.0000 0.0001 -0.0002 0.0000 0.0000 -0.0000 160. O18 (d3) -0.0000 0.0000 -0.0000 -0.0002 -0.0001 0.0000 -0.0000 0.0000 161. O18 (d4) 0.0001 0.0001 -0.0000 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 162. O18 (d1) 0.0001 -0.0000 -0.0000 0.0003 0.0003 -0.0000 0.0000 -0.0000 AO 105 106 107 108 109 110 111 112 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0085 0.0096 -0.0005 0.0010 0.0007 -0.0099 -0.0005 -0.0004 2. C 1 (S) -0.0308 -0.0204 0.0007 -0.0037 -0.0011 0.0318 0.0082 0.0007 3. C 1 (S) -0.0116 -0.0151 0.0019 -0.0027 -0.0023 0.0556 0.0211 0.0001 4. C 1 (px) 0.0279 0.0186 -0.0022 0.0028 0.0016 -0.0370 -0.0290 -0.0001 5. C 1 (py) -0.0355 -0.0181 0.0016 -0.0051 -0.0020 -0.0391 -0.0222 0.0001 6. C 1 (pz) -0.0124 -0.0313 0.0026 -0.0026 -0.0038 -0.0010 0.0060 -0.0004 7. C 1 (px) -0.0119 -0.0079 -0.0003 0.0011 0.0009 -0.0171 -0.0067 -0.0005 8. C 1 (py) 0.0034 0.0048 0.0002 0.0003 -0.0003 0.0048 0.0037 0.0001 9. C 1 (pz) 0.0035 -0.0062 0.0001 -0.0000 -0.0012 0.0007 0.0015 -0.0003 10. C 1 (d5) 0.0155 0.0082 0.0002 -0.0004 -0.0008 -0.0008 -0.0009 0.0000 11. C 1 (d2) -0.0092 -0.0050 0.0001 0.0003 0.0006 0.0033 0.0018 -0.0001 12. C 1 (d3) 0.0062 -0.0013 0.0003 -0.0001 -0.0007 0.0019 0.0003 0.0001 13. C 1 (d4) 0.0036 0.0011 -0.0006 -0.0001 0.0002 -0.0013 0.0001 0.0004 14. C 1 (d1) 0.0040 0.0049 0.0001 0.0007 0.0004 0.0012 0.0025 -0.0001 15. C 2 (S) -0.0670 -0.0022 -0.0019 -0.0042 0.0112 0.0011 0.0037 -0.0000 16. C 2 (S) 0.1336 0.0111 0.0023 0.0054 -0.0160 0.0052 0.0019 -0.0001 17. C 2 (S) 0.0341 -0.0214 0.0012 0.0003 -0.0092 -0.0354 -0.0190 -0.0000 18. C 2 (px) -0.0420 -0.0225 0.0119 0.0004 0.0018 -0.0095 -0.0112 0.0003 19. C 2 (py) -0.0959 -0.0380 0.0009 0.0103 0.0065 0.0010 -0.0055 -0.0002 20. C 2 (pz) 0.3378 0.1406 0.0009 0.0056 -0.0142 0.0166 0.0166 -0.0002 21. C 2 (px) -0.0105 -0.0042 0.0051 -0.0003 0.0009 -0.0000 -0.0040 0.0003 22. C 2 (py) -0.0304 -0.0096 0.0004 0.0049 0.0025 0.0127 0.0022 -0.0002 23. C 2 (pz) 0.1432 0.0585 0.0008 0.0032 -0.0058 0.0243 0.0145 0.0002 24. C 2 (d5) 0.0120 0.0064 -0.0001 -0.0001 -0.0004 0.0004 0.0005 0.0000 25. C 2 (d2) -0.0006 0.0002 -0.0002 0.0001 0.0000 0.0017 0.0010 -0.0000 26. C 2 (d3) -0.0099 -0.0049 0.0001 -0.0003 0.0003 0.0005 0.0000 0.0000 27. C 2 (d4) -0.0029 -0.0017 -0.0002 0.0003 0.0001 -0.0010 -0.0009 0.0000 28. C 2 (d1) 0.0001 0.0002 0.0003 0.0003 0.0002 -0.0000 -0.0001 0.0000 29. C 3 (S) 0.0046 -0.0006 0.0004 0.0008 -0.0000 -0.0753 -0.0103 -0.0021 30. C 3 (S) -0.0161 -0.0060 -0.0003 -0.0009 0.0009 0.1545 0.0250 0.0024 31. C 3 (S) -0.0077 -0.0024 -0.0008 -0.0008 0.0006 0.0653 0.0054 0.0006 32. C 3 (px) -0.0039 -0.0016 0.0003 -0.0009 0.0007 -0.0581 -0.0158 0.0066 33. C 3 (py) -0.0197 -0.0049 -0.0008 -0.0012 0.0016 -0.3568 -0.1326 -0.0041 34. C 3 (pz) -0.0196 -0.0070 -0.0017 -0.0018 0.0022 0.0236 0.0001 0.0030 35. C 3 (px) 0.0031 0.0041 0.0003 -0.0005 -0.0002 -0.0372 -0.0120 0.0017 36. C 3 (py) 0.0051 0.0027 -0.0005 -0.0005 0.0000 -0.1335 -0.0493 -0.0014 37. C 3 (pz) -0.0156 -0.0044 -0.0001 -0.0003 0.0012 0.0300 0.0084 0.0016 38. C 3 (d5) 0.0001 -0.0006 -0.0001 -0.0000 0.0001 -0.0074 -0.0034 -0.0001 39. C 3 (d2) -0.0008 0.0003 0.0000 -0.0000 -0.0000 0.0004 -0.0005 -0.0005 40. C 3 (d3) 0.0003 -0.0001 -0.0001 -0.0001 -0.0001 -0.0040 -0.0026 0.0001 41. C 3 (d4) -0.0002 0.0006 0.0001 -0.0000 -0.0000 -0.0162 -0.0070 0.0002 42. C 3 (d1) -0.0002 -0.0006 0.0000 0.0001 0.0001 0.0046 0.0023 0.0003 43. C 4 (S) 0.0080 0.0052 0.0011 -0.0004 0.0003 -0.0014 0.0017 -0.0001 44. C 4 (S) -0.0258 -0.0100 -0.0024 0.0007 0.0002 0.0030 -0.0012 0.0002 45. C 4 (S) -0.0073 -0.0042 -0.0024 0.0015 -0.0003 0.0082 -0.0017 0.0001 46. C 4 (px) -0.0151 -0.0061 -0.0069 0.0025 -0.0016 0.0019 0.0046 -0.0003 47. C 4 (py) 0.0192 0.0262 0.0030 -0.0019 0.0013 -0.0037 -0.0022 -0.0000 48. C 4 (pz) -0.0427 -0.0494 -0.0023 0.0020 -0.0014 0.0033 -0.0002 -0.0003 49. C 4 (px) -0.0048 -0.0022 -0.0027 0.0016 -0.0006 0.0139 0.0082 0.0001 50. C 4 (py) -0.0007 0.0070 0.0018 -0.0013 0.0009 -0.0010 0.0011 0.0000 51. C 4 (pz) -0.0110 -0.0160 -0.0012 0.0007 -0.0007 0.0006 0.0009 -0.0001 52. C 4 (d5) 0.0064 0.0028 0.0000 0.0000 -0.0002 -0.0008 -0.0007 -0.0000 53. C 4 (d2) 0.0118 0.0045 -0.0002 0.0005 -0.0007 0.0005 0.0004 -0.0001 54. C 4 (d3) -0.0076 -0.0035 0.0002 0.0000 0.0004 0.0006 -0.0001 0.0000 55. C 4 (d4) -0.0059 -0.0046 0.0000 0.0004 -0.0000 -0.0011 -0.0013 -0.0000 56. C 4 (d1) -0.0007 0.0013 0.0003 0.0001 0.0004 0.0003 0.0004 -0.0000 57. C 5 (S) -0.0003 -0.0030 -0.0002 -0.0000 0.0002 0.0104 0.0046 0.0007 58. C 5 (S) 0.0043 0.0071 0.0003 -0.0002 -0.0004 -0.0302 -0.0099 -0.0017 59. C 5 (S) 0.0092 0.0144 0.0007 0.0000 -0.0007 -0.0286 -0.0119 -0.0022 60. C 5 (px) -0.0028 0.0034 0.0008 0.0002 -0.0002 -0.0204 -0.0102 -0.0048 61. C 5 (py) 0.0071 0.0057 0.0001 -0.0001 0.0003 0.0435 0.0447 0.0027 62. C 5 (pz) 0.0022 0.0012 -0.0002 0.0006 -0.0005 -0.0170 -0.0083 -0.0023 63. C 5 (px) -0.0063 -0.0013 0.0007 0.0004 0.0000 -0.0077 -0.0049 -0.0022 64. C 5 (py) -0.0003 0.0005 -0.0003 -0.0004 0.0005 -0.0007 0.0109 0.0010 65. C 5 (pz) -0.0124 -0.0044 0.0001 0.0002 0.0001 -0.0178 -0.0093 -0.0015 66. C 5 (d5) -0.0012 -0.0007 -0.0001 -0.0001 0.0001 -0.0057 -0.0028 -0.0000 67. C 5 (d2) -0.0022 -0.0007 -0.0000 -0.0001 0.0001 -0.0038 -0.0031 -0.0002 68. C 5 (d3) 0.0003 0.0004 0.0001 -0.0000 0.0000 -0.0095 -0.0035 0.0001 69. C 5 (d4) -0.0007 -0.0003 -0.0000 -0.0000 0.0000 -0.0102 -0.0041 0.0000 70. C 5 (d1) 0.0007 0.0006 0.0000 -0.0000 0.0000 -0.0064 -0.0013 0.0001 71. C 6 (S) -0.0024 -0.0020 -0.0003 -0.0001 -0.0002 -0.0096 -0.0050 -0.0001 72. C 6 (S) 0.0139 0.0077 0.0005 0.0003 -0.0003 0.0195 0.0120 -0.0001 73. C 6 (S) 0.0024 0.0037 0.0012 0.0006 0.0005 0.0543 0.0294 0.0007 74. C 6 (px) 0.0162 0.0131 0.0010 0.0004 -0.0001 -0.0044 -0.0022 0.0007 75. C 6 (py) 0.0060 0.0021 0.0004 -0.0000 0.0001 -0.0384 -0.0338 -0.0010 76. C 6 (pz) 0.0100 0.0127 0.0016 -0.0000 0.0006 0.0236 0.0210 0.0005 77. C 6 (px) 0.0020 0.0046 0.0003 -0.0001 0.0008 -0.0082 -0.0012 0.0004 78. C 6 (py) 0.0200 0.0097 0.0002 0.0000 -0.0008 -0.0278 -0.0189 -0.0006 79. C 6 (pz) 0.0014 0.0043 0.0014 0.0002 0.0006 0.0299 0.0192 0.0007 80. C 6 (d5) -0.0014 -0.0018 0.0000 0.0001 -0.0000 0.0008 0.0002 -0.0000 81. C 6 (d2) -0.0017 -0.0007 -0.0002 0.0000 0.0000 -0.0012 -0.0009 -0.0001 82. C 6 (d3) -0.0007 -0.0004 0.0001 -0.0001 0.0001 0.0006 -0.0007 0.0001 83. C 6 (d4) -0.0020 -0.0019 -0.0003 0.0001 -0.0000 0.0013 0.0003 0.0001 84. C 6 (d1) 0.0017 0.0020 0.0000 -0.0001 0.0000 0.0007 0.0009 0.0002 85. H 7 (S) -0.0370 -0.0404 0.0090 0.0091 -0.0020 -0.0054 -0.0102 0.0002 86. H 7 (S) -0.0321 -0.0183 0.0028 0.0033 0.0014 -0.0031 -0.0019 -0.0001 87. H 7 (px) -0.0020 0.0010 -0.0003 -0.0005 0.0005 0.0002 0.0004 -0.0000 88. H 7 (py) -0.0040 0.0002 -0.0005 -0.0003 0.0006 0.0004 0.0004 0.0000 89. H 7 (pz) 0.0109 0.0042 0.0001 0.0002 -0.0005 0.0002 0.0003 0.0000 90. H 8 (S) -0.0527 -0.0416 0.0017 -0.0002 0.0010 -0.0002 -0.0059 0.0002 91. H 8 (S) -0.0396 -0.0267 0.0015 -0.0004 0.0011 -0.0011 -0.0041 0.0002 92. H 8 (px) -0.0010 -0.0011 -0.0002 0.0001 -0.0001 0.0001 -0.0001 -0.0000 93. H 8 (py) 0.0015 0.0016 0.0001 -0.0001 0.0000 0.0001 0.0001 -0.0000 94. H 8 (pz) 0.0002 0.0003 -0.0001 0.0000 0.0000 -0.0004 0.0000 -0.0000 95. H 9 (S) -0.0151 -0.0063 -0.0020 -0.0025 0.0021 -0.0444 -0.0395 0.0024 96. H 9 (S) 0.0020 -0.0007 -0.0010 -0.0012 0.0007 -0.0516 -0.0261 0.0005 97. H 9 (px) 0.0033 0.0013 0.0000 0.0000 -0.0002 -0.0004 0.0002 0.0002 98. H 9 (py) 0.0037 0.0015 0.0000 0.0001 -0.0002 -0.0124 -0.0037 -0.0002 99. H 9 (pz) 0.0018 0.0005 0.0001 0.0001 -0.0002 0.0001 0.0019 -0.0001 100. H10 (S) 0.0080 0.0024 -0.0004 0.0002 -0.0004 -0.0033 0.0045 0.0020 101. H10 (S) 0.0043 -0.0012 -0.0000 0.0003 -0.0002 0.0070 0.0058 0.0015 102. H10 (px) 0.0005 0.0004 -0.0000 -0.0000 -0.0000 -0.0015 -0.0004 -0.0001 103. H10 (py) 0.0006 0.0003 0.0000 0.0000 -0.0000 0.0032 0.0020 0.0001 104. H10 (pz) 0.0002 0.0001 0.0000 0.0000 -0.0000 -0.0006 -0.0003 -0.0001 105. H11 (S) 0.3840 0.1433 0.0005 0.0047 -0.0213 0.0131 0.0152 -0.0002 106. H11 (S) 0.1433 0.0650 -0.0003 0.0011 -0.0064 0.0029 0.0053 -0.0002 107. H11 (px) 0.0005 -0.0003 0.0004 0.0001 -0.0001 0.0003 0.0001 0.0000 108. H11 (py) 0.0047 0.0011 0.0001 0.0005 -0.0003 0.0008 0.0005 -0.0000 109. H11 (pz) -0.0213 -0.0064 -0.0001 -0.0003 0.0015 -0.0009 -0.0008 0.0000 110. H12 (S) 0.0131 0.0029 0.0003 0.0008 -0.0009 0.3890 0.1316 0.0038 111. H12 (S) 0.0152 0.0053 0.0001 0.0005 -0.0008 0.1316 0.0509 0.0012 112. H12 (px) -0.0002 -0.0002 0.0000 -0.0000 0.0000 0.0038 0.0012 0.0002 113. H12 (py) 0.0002 0.0001 -0.0000 -0.0000 -0.0000 0.0212 0.0058 0.0002 114. H12 (pz) -0.0008 -0.0003 -0.0001 -0.0001 0.0001 -0.0031 -0.0013 0.0001 115. H13 (S) 0.0358 0.0422 0.0006 -0.0020 0.0005 -0.0002 0.0019 0.0002 116. H13 (S) 0.0379 0.0280 0.0002 -0.0012 -0.0008 0.0006 0.0033 0.0001 117. H13 (px) -0.0011 -0.0006 -0.0002 0.0001 -0.0000 -0.0001 0.0001 -0.0000 118. H13 (py) 0.0001 -0.0011 0.0000 0.0000 -0.0001 0.0004 0.0003 -0.0000 119. H13 (pz) -0.0019 -0.0010 -0.0000 0.0000 0.0000 0.0002 -0.0001 -0.0000 120. H14 (S) -0.0061 -0.0023 0.0001 -0.0006 0.0004 -0.0413 -0.0285 0.0004 121. H14 (S) -0.0120 -0.0063 0.0000 -0.0005 0.0008 -0.0352 -0.0202 0.0003 122. H14 (px) -0.0001 0.0001 0.0000 -0.0000 -0.0000 -0.0010 -0.0007 -0.0001 123. H14 (py) -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0010 0.0005 0.0001 124. H14 (pz) -0.0002 -0.0002 -0.0000 0.0000 -0.0000 -0.0015 -0.0013 -0.0000 125. H15 (S) -0.0126 -0.0125 -0.0014 -0.0001 -0.0001 -0.0177 -0.0163 -0.0016 126. H15 (S) -0.0185 -0.0119 -0.0012 0.0000 0.0004 -0.0130 -0.0091 -0.0010 127. H15 (px) 0.0003 -0.0001 0.0000 0.0000 -0.0000 -0.0009 -0.0009 -0.0000 128. H15 (py) 0.0004 0.0003 0.0000 0.0000 -0.0000 -0.0015 -0.0007 -0.0000 129. H15 (pz) 0.0006 0.0004 0.0000 0.0000 -0.0000 0.0003 0.0001 -0.0000 130. H16 (S) 0.0042 -0.0019 0.0000 0.0004 -0.0006 0.0007 -0.0029 0.0004 131. H16 (S) 0.0053 -0.0004 0.0005 0.0001 -0.0005 0.0008 -0.0010 0.0004 132. H16 (px) 0.0002 0.0002 0.0001 -0.0000 0.0000 0.0004 0.0002 0.0000 133. H16 (py) -0.0006 -0.0002 0.0000 -0.0000 0.0000 -0.0014 -0.0011 -0.0001 134. H16 (pz) 0.0016 0.0010 0.0000 0.0000 -0.0000 0.0006 0.0004 0.0000 135. O17 (S) 0.0017 -0.0008 -0.0001 -0.0006 -0.0002 0.0149 0.0067 -0.0009 136. O17 (S) 0.0010 0.0039 -0.0004 0.0015 0.0006 -0.0398 -0.0148 0.0013 137. O17 (S) -0.0080 0.0033 -0.0010 0.0031 0.0020 -0.0500 -0.0178 0.0007 138. O17 (px) -0.0064 0.0070 -0.0006 0.0009 -0.0004 0.0137 0.0077 -0.0062 139. O17 (py) -0.0034 -0.0060 0.0006 0.0032 0.0023 0.0580 0.0407 0.0021 140. O17 (pz) -0.0260 0.0052 0.0017 -0.0008 -0.0011 -0.0095 -0.0081 0.0018 141. O17 (px) 0.0007 0.0093 -0.0005 0.0004 -0.0005 -0.0133 -0.0050 -0.0039 142. O17 (py) -0.0020 -0.0028 0.0002 0.0026 0.0019 0.0433 0.0278 0.0018 143. O17 (pz) -0.0214 0.0035 0.0012 -0.0004 -0.0005 0.0005 -0.0029 0.0008 144. O17 (d5) -0.0002 0.0004 -0.0000 -0.0001 -0.0000 -0.0029 -0.0014 -0.0000 145. O17 (d2) 0.0005 -0.0001 0.0000 0.0000 -0.0001 -0.0017 0.0000 -0.0003 146. O17 (d3) -0.0010 -0.0005 0.0001 -0.0000 -0.0001 -0.0033 -0.0011 0.0000 147. O17 (d4) 0.0006 0.0004 -0.0000 0.0000 0.0000 -0.0012 -0.0014 0.0000 148. O17 (d1) 0.0008 0.0005 -0.0000 0.0000 -0.0001 0.0078 0.0027 -0.0000 149. O18 (S) -0.0033 -0.0024 0.0004 -0.0001 -0.0002 0.0013 -0.0001 -0.0001 150. O18 (S) 0.0069 0.0031 -0.0001 0.0003 0.0001 -0.0020 0.0021 -0.0000 151. O18 (S) 0.0149 0.0056 0.0001 0.0002 -0.0005 -0.0029 0.0073 -0.0000 152. O18 (px) -0.0417 -0.0419 0.0016 0.0004 0.0001 0.0149 0.0238 -0.0008 153. O18 (py) 0.0448 0.0504 -0.0025 0.0036 0.0005 0.0105 0.0139 -0.0030 154. O18 (pz) -0.0255 -0.0248 -0.0037 0.0026 0.0031 0.0030 -0.0032 0.0006 155. O18 (px) -0.0272 -0.0266 0.0007 0.0003 0.0003 0.0117 0.0148 -0.0005 156. O18 (py) 0.0358 0.0374 -0.0020 0.0028 0.0004 0.0082 0.0101 -0.0023 157. O18 (pz) -0.0206 -0.0180 -0.0025 0.0018 0.0023 0.0048 0.0001 0.0005 158. O18 (d5) -0.0006 -0.0013 -0.0000 0.0000 -0.0000 0.0001 0.0003 -0.0000 159. O18 (d2) 0.0001 0.0002 0.0001 -0.0001 -0.0001 0.0003 0.0008 -0.0000 160. O18 (d3) 0.0002 0.0005 -0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0001 161. O18 (d4) 0.0010 0.0014 -0.0001 -0.0000 0.0001 -0.0000 -0.0006 0.0000 162. O18 (d1) -0.0006 -0.0010 0.0000 0.0000 0.0000 0.0002 -0.0000 0.0001 AO 113 114 115 116 117 118 119 120 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0004 0.0001 -0.0036 -0.0051 0.0001 -0.0003 -0.0003 0.0016 2. C 1 (S) 0.0006 -0.0005 0.0126 0.0114 -0.0007 0.0005 0.0006 -0.0027 3. C 1 (S) 0.0012 -0.0010 -0.0032 0.0044 -0.0012 0.0018 0.0008 -0.0242 4. C 1 (px) 0.0003 0.0000 -0.0031 0.0016 0.0005 -0.0001 -0.0002 0.0005 5. C 1 (py) -0.0003 0.0004 0.0076 0.0081 -0.0012 0.0004 0.0001 -0.0004 6. C 1 (pz) -0.0005 -0.0002 0.0159 0.0045 -0.0008 0.0001 0.0003 -0.0047 7. C 1 (px) -0.0001 0.0001 -0.0046 -0.0077 0.0003 -0.0004 0.0003 0.0113 8. C 1 (py) -0.0004 -0.0005 -0.0171 -0.0069 -0.0003 0.0011 -0.0001 0.0051 9. C 1 (pz) -0.0006 -0.0008 0.0083 0.0033 0.0001 -0.0002 0.0002 -0.0049 10. C 1 (d5) 0.0001 -0.0001 0.0043 0.0039 -0.0003 0.0000 -0.0000 0.0006 11. C 1 (d2) 0.0001 0.0002 -0.0003 -0.0015 0.0000 -0.0001 0.0000 -0.0002 12. C 1 (d3) 0.0001 0.0001 0.0002 0.0007 -0.0001 0.0000 -0.0001 -0.0005 13. C 1 (d4) -0.0002 -0.0001 0.0006 0.0004 0.0002 -0.0001 -0.0000 -0.0004 14. C 1 (d1) -0.0002 0.0001 0.0013 -0.0005 -0.0001 0.0000 -0.0000 0.0002 15. C 2 (S) 0.0000 0.0002 0.0087 0.0065 -0.0011 0.0008 -0.0003 0.0003 16. C 2 (S) -0.0000 -0.0007 -0.0312 -0.0145 0.0028 -0.0004 0.0003 -0.0038 17. C 2 (S) -0.0004 0.0004 -0.0028 -0.0046 0.0022 -0.0014 0.0011 0.0178 18. C 2 (px) 0.0002 0.0004 0.0146 0.0071 -0.0064 0.0025 -0.0016 0.0023 19. C 2 (py) 0.0001 0.0001 -0.0380 -0.0401 0.0030 -0.0014 0.0017 0.0020 20. C 2 (pz) 0.0003 -0.0010 0.0250 0.0306 -0.0027 0.0016 -0.0016 -0.0077 21. C 2 (px) 0.0004 0.0001 0.0161 0.0100 -0.0030 0.0007 -0.0011 -0.0100 22. C 2 (py) 0.0002 -0.0009 -0.0218 -0.0178 0.0013 -0.0002 0.0005 -0.0051 23. C 2 (pz) 0.0005 -0.0007 -0.0099 0.0033 -0.0014 0.0015 -0.0010 -0.0045 24. C 2 (d5) 0.0000 -0.0000 0.0031 0.0029 0.0000 -0.0000 -0.0003 0.0001 25. C 2 (d2) 0.0000 -0.0000 0.0043 0.0009 0.0002 -0.0005 -0.0001 0.0006 26. C 2 (d3) -0.0000 -0.0000 -0.0082 -0.0035 -0.0001 0.0004 -0.0000 0.0004 27. C 2 (d4) -0.0000 -0.0000 -0.0096 -0.0052 0.0001 0.0001 0.0000 0.0017 28. C 2 (d1) 0.0000 0.0001 -0.0121 -0.0047 0.0000 0.0006 -0.0006 0.0016 29. C 3 (S) -0.0119 0.0005 -0.0012 0.0002 -0.0001 -0.0001 -0.0001 0.0077 30. C 3 (S) 0.0176 -0.0010 0.0024 -0.0001 0.0000 0.0001 0.0004 -0.0290 31. C 3 (S) 0.0092 -0.0011 0.0066 0.0022 0.0008 -0.0003 -0.0002 -0.0054 32. C 3 (px) -0.0046 0.0029 -0.0009 0.0000 -0.0002 -0.0004 -0.0005 0.0345 33. C 3 (py) -0.0145 0.0037 0.0052 0.0025 0.0003 -0.0003 0.0001 0.0092 34. C 3 (pz) 0.0035 0.0119 0.0009 0.0005 -0.0001 -0.0003 -0.0003 0.0354 35. C 3 (px) -0.0023 0.0013 -0.0041 -0.0003 -0.0003 0.0001 -0.0004 0.0244 36. C 3 (py) -0.0051 0.0010 0.0001 0.0009 0.0003 0.0000 -0.0003 0.0024 37. C 3 (pz) 0.0022 0.0041 0.0042 0.0011 -0.0002 -0.0003 0.0002 -0.0042 38. C 3 (d5) -0.0002 0.0004 0.0005 -0.0001 -0.0000 -0.0000 -0.0000 0.0119 39. C 3 (d2) 0.0001 0.0001 -0.0002 -0.0002 -0.0000 -0.0000 -0.0000 0.0115 40. C 3 (d3) -0.0000 0.0004 -0.0012 -0.0009 -0.0001 -0.0000 -0.0000 0.0041 41. C 3 (d4) -0.0005 -0.0002 -0.0015 -0.0014 -0.0001 -0.0001 -0.0000 0.0076 42. C 3 (d1) 0.0000 0.0002 -0.0016 -0.0016 0.0000 0.0000 -0.0000 0.0056 43. C 4 (S) 0.0001 0.0000 -0.0701 -0.0054 0.0028 0.0103 -0.0058 -0.0096 44. C 4 (S) -0.0001 0.0000 0.1411 0.0180 -0.0037 -0.0148 0.0078 0.0250 45. C 4 (S) 0.0007 0.0005 0.0463 -0.0069 -0.0015 -0.0082 0.0033 0.0383 46. C 4 (px) -0.0004 -0.0002 0.0707 0.0339 0.0100 -0.0041 0.0006 -0.0264 47. C 4 (py) 0.0000 -0.0003 0.3085 0.1275 -0.0037 -0.0098 0.0100 -0.0359 48. C 4 (pz) 0.0002 -0.0003 -0.1585 -0.0687 0.0006 0.0103 0.0076 -0.0206 49. C 4 (px) 0.0003 -0.0003 0.0269 0.0133 0.0041 -0.0016 0.0003 -0.0277 50. C 4 (py) -0.0002 -0.0002 0.1398 0.0586 -0.0018 -0.0041 0.0044 -0.0127 51. C 4 (pz) -0.0001 -0.0002 -0.0453 -0.0184 0.0004 0.0035 0.0033 -0.0259 52. C 4 (d5) 0.0001 -0.0000 -0.0034 -0.0016 -0.0002 0.0002 0.0001 0.0003 53. C 4 (d2) 0.0000 -0.0001 -0.0025 -0.0011 0.0003 -0.0002 -0.0004 -0.0004 54. C 4 (d3) 0.0000 0.0000 -0.0110 -0.0055 -0.0002 0.0003 -0.0002 0.0003 55. C 4 (d4) 0.0000 -0.0000 -0.0115 -0.0062 0.0002 0.0003 0.0000 0.0019 56. C 4 (d1) -0.0000 0.0000 0.0039 0.0016 -0.0002 -0.0002 -0.0002 -0.0011 57. C 5 (S) -0.0008 0.0011 -0.0101 -0.0051 0.0000 0.0003 0.0000 -0.0702 58. C 5 (S) 0.0004 -0.0020 0.0257 0.0184 -0.0000 -0.0005 -0.0001 0.1396 59. C 5 (S) 0.0005 -0.0015 0.0505 0.0301 -0.0001 -0.0010 0.0009 0.0495 60. C 5 (px) 0.0017 -0.0044 0.0164 0.0153 0.0004 0.0008 0.0006 -0.0924 61. C 5 (py) -0.0027 0.0021 0.0469 0.0436 0.0008 0.0006 0.0008 -0.2108 62. C 5 (pz) 0.0013 -0.0036 -0.0067 -0.0010 -0.0000 0.0003 0.0006 -0.2669 63. C 5 (px) 0.0010 -0.0015 0.0070 0.0066 -0.0002 0.0007 0.0009 -0.0539 64. C 5 (py) -0.0018 0.0015 0.0340 0.0257 0.0006 -0.0000 0.0007 -0.0918 65. C 5 (pz) 0.0004 -0.0015 -0.0211 -0.0086 -0.0001 0.0010 0.0003 -0.0979 66. C 5 (d5) -0.0001 0.0004 0.0001 -0.0003 0.0000 0.0001 0.0001 0.0051 67. C 5 (d2) 0.0003 0.0001 -0.0008 -0.0008 0.0000 -0.0000 -0.0001 0.0068 68. C 5 (d3) -0.0006 0.0003 -0.0009 -0.0013 -0.0001 -0.0002 -0.0002 0.0136 69. C 5 (d4) -0.0004 0.0000 0.0016 0.0004 -0.0000 -0.0000 0.0001 -0.0029 70. C 5 (d1) -0.0006 0.0004 -0.0015 -0.0004 -0.0001 -0.0000 -0.0002 0.0050 71. C 6 (S) -0.0003 0.0001 0.0094 0.0061 0.0007 0.0013 0.0006 0.0097 72. C 6 (S) 0.0003 -0.0002 -0.0298 -0.0134 -0.0011 -0.0011 -0.0020 -0.0303 73. C 6 (S) 0.0010 -0.0010 -0.0123 -0.0074 -0.0012 -0.0014 -0.0018 -0.0148 74. C 6 (px) 0.0000 0.0001 -0.0187 -0.0177 -0.0027 -0.0021 -0.0023 0.0125 75. C 6 (py) 0.0005 -0.0006 -0.0387 -0.0430 -0.0019 -0.0039 -0.0031 0.0432 76. C 6 (pz) -0.0006 0.0005 -0.0055 0.0000 -0.0023 -0.0031 -0.0051 0.0096 77. C 6 (px) -0.0007 0.0001 0.0068 -0.0018 -0.0011 -0.0016 -0.0010 0.0042 78. C 6 (py) -0.0001 -0.0003 0.0021 -0.0080 -0.0008 -0.0021 -0.0011 -0.0014 79. C 6 (pz) -0.0000 -0.0001 0.0032 0.0014 -0.0014 -0.0017 -0.0022 0.0000 80. C 6 (d5) 0.0001 -0.0001 -0.0114 -0.0052 -0.0002 0.0005 0.0001 -0.0080 81. C 6 (d2) -0.0000 -0.0000 -0.0018 -0.0018 0.0001 -0.0003 -0.0002 0.0054 82. C 6 (d3) 0.0001 0.0002 0.0007 -0.0019 -0.0004 -0.0004 0.0001 0.0104 83. C 6 (d4) 0.0000 0.0000 -0.0096 -0.0042 0.0003 0.0004 -0.0002 -0.0075 84. C 6 (d1) -0.0001 0.0002 0.0106 0.0041 -0.0001 -0.0007 -0.0000 0.0079 85. H 7 (S) 0.0001 0.0002 -0.0533 -0.0391 -0.0007 0.0011 -0.0002 0.0071 86. H 7 (S) -0.0001 0.0007 -0.0376 -0.0246 -0.0005 0.0010 -0.0004 0.0107 87. H 7 (px) 0.0000 0.0000 0.0010 0.0012 -0.0002 0.0001 -0.0001 0.0002 88. H 7 (py) 0.0000 -0.0000 0.0003 0.0005 0.0001 -0.0000 -0.0000 0.0001 89. H 7 (pz) -0.0000 -0.0000 0.0013 0.0011 -0.0001 0.0000 -0.0000 -0.0002 90. H 8 (S) 0.0004 -0.0001 -0.0378 -0.0415 -0.0074 0.0009 0.0104 0.0072 91. H 8 (S) 0.0003 0.0000 -0.0470 -0.0268 -0.0028 0.0029 0.0035 -0.0029 92. H 8 (px) -0.0000 -0.0000 0.0032 -0.0001 -0.0001 -0.0003 0.0006 -0.0000 93. H 8 (py) -0.0000 -0.0000 0.0104 0.0048 0.0000 -0.0003 0.0001 -0.0019 94. H 8 (pz) -0.0000 0.0000 -0.0064 -0.0007 0.0005 0.0006 -0.0006 -0.0006 95. H 9 (S) 0.0056 0.0107 0.0051 0.0018 -0.0001 -0.0004 -0.0003 0.0500 96. H 9 (S) -0.0004 0.0051 0.0003 -0.0003 -0.0003 -0.0001 -0.0003 0.0560 97. H 9 (px) -0.0001 -0.0000 0.0007 0.0006 -0.0000 -0.0000 -0.0000 0.0008 98. H 9 (py) -0.0008 -0.0002 0.0002 0.0003 -0.0000 -0.0000 -0.0000 0.0004 99. H 9 (pz) -0.0006 -0.0004 -0.0004 -0.0002 -0.0000 0.0000 -0.0000 0.0012 100. H10 (S) -0.0009 0.0002 0.0040 0.0031 -0.0003 -0.0005 0.0003 -0.0383 101. H10 (S) -0.0005 0.0002 -0.0018 -0.0015 -0.0003 0.0000 0.0005 -0.0447 102. H10 (px) 0.0000 -0.0001 0.0011 0.0009 0.0000 -0.0000 0.0000 -0.0023 103. H10 (py) 0.0000 0.0000 0.0015 0.0013 0.0000 0.0000 0.0000 -0.0074 104. H10 (pz) -0.0000 -0.0001 0.0002 0.0001 0.0000 0.0000 0.0000 -0.0100 105. H11 (S) 0.0002 -0.0008 0.0358 0.0379 -0.0011 0.0001 -0.0019 -0.0061 106. H11 (S) 0.0001 -0.0003 0.0422 0.0280 -0.0006 -0.0011 -0.0010 -0.0023 107. H11 (px) -0.0000 -0.0001 0.0006 0.0002 -0.0002 0.0000 -0.0000 0.0001 108. H11 (py) -0.0000 -0.0001 -0.0020 -0.0012 0.0001 0.0000 0.0000 -0.0006 109. H11 (pz) -0.0000 0.0001 0.0005 -0.0008 -0.0000 -0.0001 0.0000 0.0004 110. H12 (S) 0.0212 -0.0031 -0.0002 0.0006 -0.0001 0.0004 0.0002 -0.0413 111. H12 (S) 0.0058 -0.0013 0.0019 0.0033 0.0001 0.0003 -0.0001 -0.0285 112. H12 (px) 0.0002 0.0001 0.0002 0.0001 -0.0000 -0.0000 -0.0000 0.0004 113. H12 (py) 0.0016 -0.0001 -0.0003 -0.0002 -0.0000 0.0000 0.0000 -0.0003 114. H12 (pz) -0.0001 0.0004 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0023 115. H13 (S) -0.0003 -0.0001 0.3854 0.1460 -0.0033 -0.0193 0.0085 -0.0205 116. H13 (S) -0.0002 -0.0000 0.1460 0.0643 -0.0008 -0.0059 0.0022 -0.0216 117. H13 (px) -0.0000 0.0000 -0.0033 -0.0008 0.0004 0.0002 -0.0002 -0.0007 118. H13 (py) 0.0000 -0.0000 -0.0193 -0.0059 0.0002 0.0013 -0.0005 -0.0010 119. H13 (pz) 0.0000 -0.0000 0.0085 0.0022 -0.0002 -0.0005 0.0006 -0.0016 120. H14 (S) -0.0003 0.0023 -0.0205 -0.0216 -0.0007 -0.0010 -0.0016 0.3845 121. H14 (S) -0.0008 0.0023 -0.0214 -0.0164 -0.0006 -0.0003 -0.0010 0.1469 122. H14 (px) 0.0001 -0.0001 0.0007 0.0003 0.0000 -0.0000 -0.0000 0.0068 123. H14 (py) 0.0000 0.0001 0.0014 0.0007 -0.0000 -0.0001 0.0000 0.0127 124. H14 (pz) 0.0001 -0.0001 -0.0011 -0.0010 -0.0000 -0.0000 -0.0000 0.0159 125. H15 (S) 0.0004 -0.0009 -0.0284 -0.0176 0.0020 0.0006 0.0007 -0.0127 126. H15 (S) 0.0000 -0.0007 -0.0161 -0.0100 0.0016 0.0004 0.0003 -0.0023 127. H15 (px) 0.0000 -0.0000 -0.0017 -0.0015 -0.0001 -0.0001 0.0000 0.0007 128. H15 (py) -0.0001 0.0000 -0.0017 -0.0011 -0.0001 -0.0000 -0.0002 0.0028 129. H15 (pz) 0.0000 0.0000 -0.0003 -0.0002 -0.0000 -0.0001 -0.0001 0.0007 130. H16 (S) 0.0006 -0.0003 -0.0269 -0.0151 -0.0008 0.0018 0.0023 -0.0378 131. H16 (S) 0.0002 -0.0000 -0.0112 -0.0060 -0.0010 0.0013 0.0017 -0.0237 132. H16 (px) 0.0000 0.0000 -0.0005 -0.0001 -0.0001 0.0000 -0.0001 0.0013 133. H16 (py) 0.0000 -0.0000 -0.0026 -0.0018 -0.0000 -0.0000 -0.0001 0.0016 134. H16 (pz) 0.0000 0.0000 -0.0006 -0.0003 -0.0001 -0.0001 -0.0001 -0.0003 135. O17 (S) -0.0004 0.0006 0.0014 0.0023 -0.0001 0.0001 -0.0001 0.0015 136. O17 (S) 0.0000 -0.0008 -0.0030 -0.0040 0.0001 -0.0001 -0.0001 -0.0018 137. O17 (S) -0.0004 -0.0000 -0.0097 -0.0112 0.0003 -0.0002 0.0002 -0.0046 138. O17 (px) -0.0005 0.0026 -0.0041 0.0001 0.0003 0.0004 0.0003 0.0080 139. O17 (py) -0.0015 -0.0007 -0.0028 -0.0104 0.0005 -0.0002 0.0002 0.0020 140. O17 (pz) 0.0006 -0.0028 -0.0132 -0.0057 0.0001 0.0005 0.0004 0.0024 141. O17 (px) -0.0008 0.0011 -0.0078 -0.0012 0.0003 0.0005 -0.0000 0.0136 142. O17 (py) -0.0006 -0.0006 -0.0032 -0.0088 0.0004 -0.0002 0.0001 0.0080 143. O17 (pz) 0.0007 -0.0022 -0.0110 -0.0048 0.0001 0.0004 0.0004 -0.0009 144. O17 (d5) -0.0001 0.0002 -0.0002 0.0001 -0.0000 0.0000 -0.0000 0.0014 145. O17 (d2) -0.0003 -0.0001 0.0002 0.0001 -0.0000 0.0000 0.0000 -0.0003 146. O17 (d3) -0.0002 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0003 147. O17 (d4) 0.0002 -0.0001 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0005 148. O17 (d1) 0.0003 -0.0001 -0.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 149. O18 (S) 0.0001 0.0001 -0.0000 0.0011 -0.0001 -0.0000 0.0002 0.0000 150. O18 (S) -0.0002 -0.0001 -0.0011 -0.0040 0.0003 -0.0001 -0.0003 0.0006 151. O18 (S) -0.0008 -0.0000 0.0065 -0.0020 0.0005 -0.0006 -0.0006 -0.0007 152. O18 (px) -0.0007 0.0012 -0.0018 -0.0158 0.0006 -0.0006 -0.0000 -0.0003 153. O18 (py) -0.0000 0.0008 0.0037 -0.0008 0.0002 -0.0000 -0.0002 0.0012 154. O18 (pz) 0.0001 0.0010 -0.0085 -0.0088 0.0019 -0.0004 0.0001 -0.0009 155. O18 (px) -0.0003 0.0009 -0.0036 -0.0105 0.0004 -0.0002 -0.0000 -0.0015 156. O18 (py) 0.0001 0.0007 0.0053 0.0004 0.0003 -0.0002 -0.0001 0.0000 157. O18 (pz) 0.0001 0.0009 -0.0076 -0.0074 0.0014 -0.0003 -0.0000 -0.0004 158. O18 (d5) -0.0000 0.0000 0.0002 -0.0003 0.0000 -0.0000 0.0000 -0.0001 159. O18 (d2) -0.0000 -0.0000 0.0001 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 160. O18 (d3) 0.0000 0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 161. O18 (d4) 0.0000 -0.0000 0.0000 0.0005 -0.0000 0.0000 -0.0000 0.0000 162. O18 (d1) -0.0000 -0.0000 -0.0003 -0.0002 0.0000 -0.0000 -0.0000 0.0001 AO 121 122 123 124 125 126 127 128 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0000 0.0002 0.0002 -0.0000 -0.0010 0.0034 0.0003 0.0002 2. C 1 (S) -0.0031 0.0001 -0.0002 0.0001 0.0078 0.0010 -0.0005 -0.0006 3. C 1 (S) -0.0161 -0.0007 -0.0004 -0.0000 -0.0104 -0.0111 0.0004 -0.0007 4. C 1 (px) 0.0043 -0.0001 -0.0003 -0.0001 -0.0057 -0.0085 0.0005 0.0002 5. C 1 (py) 0.0066 -0.0000 0.0004 -0.0001 0.0057 0.0012 0.0001 -0.0006 6. C 1 (pz) -0.0053 0.0006 0.0001 0.0002 -0.0020 0.0008 0.0000 -0.0003 7. C 1 (px) 0.0064 0.0008 0.0002 0.0004 0.0123 0.0092 0.0002 -0.0001 8. C 1 (py) -0.0013 -0.0003 0.0001 0.0003 0.0045 0.0008 0.0003 -0.0000 9. C 1 (pz) -0.0069 0.0002 -0.0002 0.0002 0.0041 0.0015 0.0002 -0.0001 10. C 1 (d5) -0.0006 0.0001 0.0001 -0.0000 -0.0006 -0.0020 0.0000 -0.0000 11. C 1 (d2) 0.0013 -0.0001 0.0000 0.0000 -0.0019 0.0000 -0.0000 0.0000 12. C 1 (d3) 0.0016 -0.0000 -0.0000 0.0000 0.0002 0.0003 -0.0000 -0.0000 13. C 1 (d4) -0.0006 -0.0002 0.0000 -0.0000 -0.0000 0.0012 -0.0001 0.0000 14. C 1 (d1) -0.0003 -0.0002 -0.0000 -0.0000 -0.0013 -0.0009 0.0000 0.0001 15. C 2 (S) -0.0012 0.0002 0.0002 -0.0001 -0.0111 -0.0063 -0.0001 0.0003 16. C 2 (S) -0.0037 -0.0002 -0.0002 0.0003 0.0231 0.0140 0.0004 -0.0001 17. C 2 (S) 0.0150 0.0013 0.0002 0.0004 0.0700 0.0400 0.0006 -0.0013 18. C 2 (px) 0.0100 -0.0001 0.0002 -0.0002 -0.0424 -0.0402 0.0007 0.0009 19. C 2 (py) 0.0018 -0.0007 -0.0002 0.0001 0.0080 0.0095 0.0005 0.0004 20. C 2 (pz) -0.0130 -0.0002 -0.0001 -0.0004 -0.0246 -0.0276 0.0005 0.0006 21. C 2 (px) 0.0005 -0.0005 0.0001 -0.0004 -0.0462 -0.0310 -0.0004 0.0010 22. C 2 (py) -0.0061 -0.0004 -0.0004 0.0002 0.0098 0.0043 0.0007 0.0001 23. C 2 (pz) -0.0073 -0.0006 -0.0001 0.0000 -0.0188 -0.0173 0.0006 0.0005 24. C 2 (d5) -0.0003 -0.0000 -0.0000 -0.0000 0.0000 -0.0006 0.0000 0.0000 25. C 2 (d2) 0.0002 0.0000 -0.0000 -0.0000 -0.0015 0.0000 -0.0000 0.0001 26. C 2 (d3) 0.0006 -0.0000 -0.0000 0.0000 0.0003 0.0004 -0.0000 0.0000 27. C 2 (d4) 0.0015 -0.0000 -0.0000 0.0001 -0.0008 0.0000 0.0001 0.0001 28. C 2 (d1) 0.0017 -0.0000 -0.0001 0.0000 0.0002 -0.0004 0.0001 0.0002 29. C 3 (S) 0.0067 -0.0013 0.0005 -0.0005 -0.0096 -0.0065 -0.0001 0.0002 30. C 3 (S) -0.0148 0.0025 -0.0019 0.0003 0.0231 0.0162 0.0001 -0.0004 31. C 3 (S) -0.0060 0.0026 -0.0016 0.0011 0.0541 0.0327 0.0006 -0.0004 32. C 3 (px) 0.0263 -0.0040 0.0028 -0.0033 -0.0309 -0.0244 -0.0006 -0.0002 33. C 3 (py) 0.0233 0.0030 -0.0028 0.0012 0.0293 0.0240 0.0005 0.0012 34. C 3 (pz) 0.0504 -0.0045 0.0016 -0.0029 -0.0254 -0.0260 0.0001 -0.0006 35. C 3 (px) 0.0144 -0.0007 0.0014 -0.0010 -0.0240 -0.0152 -0.0007 0.0003 36. C 3 (py) 0.0065 0.0012 -0.0014 0.0007 0.0142 0.0129 0.0000 0.0008 37. C 3 (pz) 0.0092 -0.0023 0.0006 -0.0018 -0.0255 -0.0193 -0.0001 -0.0003 38. C 3 (d5) 0.0073 0.0004 0.0002 0.0002 0.0014 0.0013 0.0000 0.0000 39. C 3 (d2) 0.0035 0.0006 0.0003 0.0006 -0.0006 -0.0002 0.0000 0.0001 40. C 3 (d3) 0.0038 -0.0002 -0.0000 0.0000 0.0018 0.0001 0.0002 0.0001 41. C 3 (d4) 0.0023 -0.0001 0.0001 0.0006 0.0008 0.0002 0.0002 0.0003 42. C 3 (d1) 0.0030 -0.0000 0.0000 -0.0001 0.0010 0.0009 0.0000 0.0001 43. C 4 (S) -0.0057 0.0000 -0.0002 -0.0001 0.0099 0.0038 -0.0011 -0.0006 44. C 4 (S) 0.0174 0.0002 0.0005 0.0003 -0.0282 -0.0095 0.0009 0.0017 45. C 4 (S) 0.0240 -0.0000 0.0002 0.0008 -0.0306 -0.0116 0.0010 0.0024 46. C 4 (px) -0.0282 -0.0001 0.0002 -0.0003 0.0310 0.0379 -0.0027 -0.0021 47. C 4 (py) -0.0331 0.0006 0.0013 -0.0008 0.0049 -0.0033 -0.0021 -0.0043 48. C 4 (pz) -0.0127 -0.0000 0.0004 0.0002 0.0276 0.0247 -0.0020 -0.0032 49. C 4 (px) -0.0206 -0.0007 0.0001 -0.0004 -0.0108 0.0041 -0.0016 -0.0007 50. C 4 (py) -0.0142 0.0008 0.0011 -0.0004 0.0064 0.0009 -0.0011 -0.0024 51. C 4 (pz) -0.0126 -0.0002 -0.0002 -0.0007 0.0044 0.0079 -0.0014 -0.0014 52. C 4 (d5) 0.0002 -0.0001 -0.0002 0.0001 0.0005 -0.0010 0.0004 0.0001 53. C 4 (d2) -0.0001 0.0000 -0.0002 -0.0000 0.0128 0.0051 0.0006 -0.0002 54. C 4 (d3) 0.0010 -0.0001 -0.0000 0.0000 -0.0030 -0.0025 0.0004 0.0001 55. C 4 (d4) 0.0016 -0.0001 -0.0001 0.0002 0.0123 0.0059 0.0004 -0.0001 56. C 4 (d1) -0.0002 0.0000 0.0001 -0.0002 0.0001 -0.0013 0.0001 -0.0001 57. C 5 (S) -0.0046 -0.0026 -0.0073 -0.0094 0.0102 0.0056 0.0000 0.0014 58. C 5 (S) 0.0143 0.0043 0.0104 0.0129 -0.0290 -0.0133 -0.0012 -0.0020 59. C 5 (S) -0.0090 0.0034 0.0057 0.0063 -0.0247 -0.0156 -0.0009 -0.0023 60. C 5 (px) -0.0376 0.0097 -0.0045 -0.0070 0.0107 0.0185 -0.0019 -0.0020 61. C 5 (py) -0.0898 -0.0048 0.0012 -0.0111 -0.0384 -0.0363 -0.0027 -0.0074 62. C 5 (pz) -0.1135 -0.0069 -0.0110 -0.0034 0.0157 0.0121 0.0007 0.0019 63. C 5 (px) -0.0208 0.0037 -0.0021 -0.0034 -0.0092 -0.0005 -0.0009 -0.0010 64. C 5 (py) -0.0364 -0.0019 0.0004 -0.0049 -0.0029 -0.0084 -0.0011 -0.0037 65. C 5 (pz) -0.0418 -0.0022 -0.0043 -0.0009 0.0050 0.0044 0.0003 0.0010 66. C 5 (d5) 0.0031 -0.0001 0.0000 0.0002 -0.0003 0.0001 0.0000 0.0001 67. C 5 (d2) 0.0040 0.0006 -0.0001 0.0001 0.0074 0.0046 0.0000 0.0001 68. C 5 (d3) 0.0071 -0.0001 0.0002 0.0003 -0.0087 -0.0029 -0.0004 0.0007 69. C 5 (d4) -0.0009 -0.0003 -0.0003 0.0001 -0.0084 -0.0027 -0.0003 0.0004 70. C 5 (d1) 0.0030 -0.0000 0.0004 -0.0001 -0.0114 -0.0061 -0.0002 0.0001 71. C 6 (S) 0.0064 -0.0007 -0.0014 0.0002 -0.0704 -0.0086 -0.0101 0.0060 72. C 6 (S) -0.0153 0.0009 0.0018 -0.0014 0.1389 0.0205 0.0138 -0.0082 73. C 6 (S) -0.0134 0.0005 0.0025 -0.0010 0.0490 -0.0030 0.0071 -0.0045 74. C 6 (px) 0.0120 -0.0017 -0.0014 0.0005 -0.2840 -0.1238 -0.0046 0.0097 75. C 6 (py) 0.0445 -0.0020 -0.0072 0.0028 0.1723 0.0734 0.0096 0.0044 76. C 6 (pz) 0.0147 0.0011 0.0025 -0.0024 -0.1181 -0.0437 -0.0084 0.0049 77. C 6 (px) 0.0054 -0.0007 -0.0005 0.0000 -0.1092 -0.0471 -0.0017 0.0037 78. C 6 (py) 0.0101 -0.0011 -0.0037 0.0007 0.0671 0.0279 0.0038 0.0019 79. C 6 (pz) 0.0028 0.0001 0.0016 -0.0012 -0.0574 -0.0233 -0.0037 0.0019 80. C 6 (d5) -0.0024 -0.0003 -0.0004 -0.0002 -0.0042 -0.0020 0.0000 0.0002 81. C 6 (d2) 0.0035 0.0004 -0.0001 -0.0000 0.0087 0.0049 0.0002 0.0001 82. C 6 (d3) 0.0062 0.0000 0.0000 0.0001 -0.0052 -0.0027 0.0001 0.0004 83. C 6 (d4) -0.0021 -0.0005 -0.0005 -0.0002 0.0055 0.0027 0.0003 0.0001 84. C 6 (d1) 0.0024 -0.0001 0.0006 0.0003 -0.0112 -0.0056 -0.0003 0.0002 85. H 7 (S) 0.0105 -0.0006 -0.0001 0.0001 -0.0124 -0.0121 0.0010 0.0012 86. H 7 (S) 0.0098 -0.0002 -0.0001 0.0000 -0.0079 -0.0048 0.0004 0.0008 87. H 7 (px) 0.0001 0.0000 0.0000 0.0000 -0.0007 -0.0004 -0.0000 -0.0000 88. H 7 (py) -0.0003 0.0000 0.0000 -0.0000 0.0008 0.0009 -0.0000 -0.0000 89. H 7 (pz) -0.0004 0.0000 -0.0000 -0.0000 -0.0010 -0.0009 -0.0000 0.0000 90. H 8 (S) 0.0104 -0.0001 0.0004 0.0006 -0.0227 -0.0143 0.0005 -0.0006 91. H 8 (S) 0.0013 -0.0006 -0.0001 0.0006 -0.0181 -0.0111 0.0004 -0.0002 92. H 8 (px) -0.0001 0.0000 0.0000 0.0000 0.0017 0.0011 0.0000 -0.0001 93. H 8 (py) -0.0015 0.0000 0.0000 -0.0001 0.0001 -0.0002 -0.0001 -0.0001 94. H 8 (pz) -0.0008 -0.0000 -0.0000 0.0000 0.0021 0.0014 -0.0000 -0.0001 95. H 9 (S) 0.0585 -0.0008 0.0003 -0.0010 0.0020 -0.0033 0.0004 -0.0000 96. H 9 (S) 0.0429 -0.0001 0.0012 0.0005 0.0018 -0.0009 0.0003 0.0002 97. H 9 (px) 0.0002 -0.0001 0.0001 -0.0001 -0.0007 -0.0007 -0.0000 -0.0000 98. H 9 (py) -0.0001 0.0001 -0.0001 0.0001 0.0014 0.0009 0.0001 0.0000 99. H 9 (pz) -0.0009 0.0000 0.0001 0.0001 -0.0011 -0.0005 -0.0000 0.0000 100. H10 (S) -0.0407 -0.0094 0.0026 0.0080 -0.0373 -0.0264 0.0007 0.0007 101. H10 (S) -0.0236 -0.0051 -0.0004 0.0014 -0.0308 -0.0185 0.0003 0.0007 102. H10 (px) -0.0030 -0.0002 0.0002 0.0005 -0.0001 -0.0003 0.0000 -0.0001 103. H10 (py) -0.0030 -0.0001 -0.0001 -0.0005 -0.0016 -0.0010 -0.0001 -0.0002 104. H10 (pz) -0.0027 0.0001 -0.0006 -0.0007 0.0014 0.0011 -0.0000 0.0000 105. H11 (S) -0.0120 -0.0001 -0.0000 -0.0002 -0.0126 -0.0185 0.0003 0.0004 106. H11 (S) -0.0063 0.0001 0.0001 -0.0002 -0.0125 -0.0119 -0.0001 0.0003 107. H11 (px) 0.0000 0.0000 0.0000 -0.0000 -0.0014 -0.0012 0.0000 0.0000 108. H11 (py) -0.0005 -0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 109. H11 (pz) 0.0008 -0.0000 0.0000 -0.0000 -0.0001 0.0004 -0.0000 -0.0000 110. H12 (S) -0.0352 -0.0010 0.0010 -0.0015 -0.0177 -0.0130 -0.0009 -0.0015 111. H12 (S) -0.0202 -0.0007 0.0005 -0.0013 -0.0163 -0.0091 -0.0009 -0.0007 112. H12 (px) 0.0003 -0.0001 0.0001 -0.0000 -0.0016 -0.0010 -0.0000 -0.0000 113. H12 (py) -0.0008 0.0001 0.0000 0.0001 0.0004 0.0000 0.0000 -0.0001 114. H12 (pz) 0.0023 -0.0001 0.0001 -0.0001 -0.0009 -0.0007 -0.0000 0.0000 115. H13 (S) -0.0214 0.0007 0.0014 -0.0011 -0.0284 -0.0161 -0.0017 -0.0017 116. H13 (S) -0.0164 0.0003 0.0007 -0.0010 -0.0176 -0.0100 -0.0015 -0.0011 117. H13 (px) -0.0006 0.0000 -0.0000 -0.0000 0.0020 0.0016 -0.0001 -0.0001 118. H13 (py) -0.0003 -0.0000 -0.0001 -0.0000 0.0006 0.0004 -0.0001 -0.0000 119. H13 (pz) -0.0010 -0.0000 0.0000 -0.0000 0.0007 0.0003 0.0000 -0.0002 120. H14 (S) 0.1469 0.0068 0.0127 0.0159 -0.0127 -0.0023 0.0007 0.0028 121. H14 (S) 0.0681 0.0023 0.0037 0.0047 -0.0030 0.0005 0.0004 0.0018 122. H14 (px) 0.0023 0.0005 0.0002 0.0002 0.0010 0.0009 -0.0000 -0.0000 123. H14 (py) 0.0037 0.0002 0.0007 0.0006 -0.0025 -0.0015 -0.0001 -0.0001 124. H14 (pz) 0.0047 0.0002 0.0006 0.0011 0.0007 0.0004 0.0001 0.0001 125. H15 (S) -0.0030 0.0010 -0.0025 0.0007 0.3855 0.1494 0.0165 -0.0104 126. H15 (S) 0.0005 0.0009 -0.0015 0.0004 0.1494 0.0664 0.0050 -0.0033 127. H15 (px) 0.0004 -0.0000 -0.0001 0.0001 0.0165 0.0050 0.0012 -0.0005 128. H15 (py) 0.0018 -0.0000 -0.0001 0.0001 -0.0104 -0.0033 -0.0005 0.0006 129. H15 (pz) 0.0007 0.0001 0.0000 -0.0000 0.0087 0.0032 0.0003 -0.0002 130. H16 (S) -0.0243 -0.0021 -0.0009 0.0007 -0.0355 -0.0414 0.0085 -0.0027 131. H16 (S) -0.0128 -0.0019 -0.0006 0.0005 -0.0388 -0.0246 0.0015 -0.0000 132. H16 (px) 0.0012 -0.0001 -0.0000 -0.0000 -0.0107 -0.0030 -0.0008 0.0006 133. H16 (py) 0.0010 -0.0000 -0.0002 0.0001 0.0062 0.0021 0.0005 0.0000 134. H16 (pz) -0.0004 0.0000 0.0001 -0.0000 -0.0029 -0.0032 0.0005 -0.0002 135. O17 (S) -0.0039 0.0004 0.0001 0.0000 -0.0015 -0.0013 -0.0000 0.0000 136. O17 (S) 0.0071 -0.0010 0.0000 -0.0001 0.0020 0.0005 0.0003 0.0000 137. O17 (S) 0.0103 -0.0018 -0.0001 -0.0001 0.0127 0.0053 0.0009 -0.0002 138. O17 (px) 0.0037 0.0022 -0.0003 0.0003 -0.0024 -0.0084 0.0004 -0.0004 139. O17 (py) -0.0113 -0.0010 -0.0005 0.0002 0.0030 0.0106 -0.0007 0.0008 140. O17 (pz) -0.0253 0.0005 0.0003 -0.0007 -0.0088 -0.0167 0.0005 0.0003 141. O17 (px) 0.0041 0.0020 -0.0000 0.0005 0.0029 -0.0028 0.0003 -0.0001 142. O17 (py) -0.0054 -0.0006 -0.0001 0.0002 0.0058 0.0091 -0.0004 0.0005 143. O17 (pz) -0.0198 0.0006 0.0001 -0.0003 -0.0056 -0.0110 0.0004 0.0002 144. O17 (d5) 0.0010 -0.0000 0.0001 -0.0000 -0.0009 -0.0010 0.0000 -0.0000 145. O17 (d2) -0.0003 0.0001 -0.0000 0.0001 -0.0000 0.0002 0.0000 0.0000 146. O17 (d3) -0.0004 0.0000 -0.0000 0.0000 0.0005 0.0002 0.0000 0.0000 147. O17 (d4) -0.0002 0.0001 -0.0000 0.0000 0.0003 0.0001 0.0000 -0.0000 148. O17 (d1) -0.0005 -0.0000 0.0000 -0.0000 -0.0002 -0.0006 -0.0000 -0.0000 149. O18 (S) 0.0007 0.0000 0.0000 0.0000 -0.0009 -0.0017 -0.0001 0.0001 150. O18 (S) -0.0007 0.0000 0.0001 -0.0000 0.0013 0.0038 0.0001 -0.0000 151. O18 (S) -0.0033 -0.0000 0.0002 -0.0002 0.0001 0.0054 -0.0001 0.0001 152. O18 (px) 0.0022 -0.0002 0.0004 0.0003 -0.0019 0.0125 -0.0000 0.0000 153. O18 (py) -0.0050 -0.0001 -0.0001 -0.0003 0.0015 -0.0000 0.0002 -0.0001 154. O18 (pz) 0.0066 -0.0013 -0.0003 0.0003 -0.0002 0.0060 -0.0001 0.0000 155. O18 (px) 0.0018 -0.0003 0.0002 0.0002 -0.0033 0.0068 -0.0000 -0.0000 156. O18 (py) -0.0037 -0.0000 -0.0001 -0.0003 0.0009 0.0001 0.0001 -0.0001 157. O18 (pz) 0.0054 -0.0010 -0.0002 0.0001 -0.0017 0.0043 -0.0001 0.0001 158. O18 (d5) 0.0001 -0.0000 0.0000 0.0000 -0.0002 0.0002 0.0000 -0.0000 159. O18 (d2) -0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0002 -0.0000 0.0000 160. O18 (d3) 0.0001 -0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 161. O18 (d4) -0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0004 -0.0000 -0.0000 162. O18 (d1) 0.0000 -0.0000 -0.0000 0.0000 -0.0002 -0.0001 -0.0000 0.0000 AO 129 130 131 132 133 134 135 136 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0001 -0.0018 0.0015 -0.0002 0.0004 0.0001 0.0081 -0.0127 2. C 1 (S) 0.0002 -0.0111 -0.0044 0.0005 -0.0007 -0.0010 -0.0097 0.0151 3. C 1 (S) -0.0017 0.0532 0.0254 -0.0009 -0.0003 0.0015 0.0211 -0.0234 4. C 1 (px) 0.0006 0.0078 -0.0049 -0.0005 0.0004 0.0010 0.0193 -0.0387 5. C 1 (py) -0.0002 0.0005 0.0093 0.0004 -0.0003 -0.0008 0.0351 -0.0751 6. C 1 (pz) -0.0005 0.0053 -0.0061 -0.0006 0.0003 -0.0010 0.0014 -0.0038 7. C 1 (px) 0.0007 -0.0190 -0.0112 -0.0001 0.0003 -0.0010 -0.0172 0.0218 8. C 1 (py) -0.0000 0.0039 0.0037 0.0000 0.0001 -0.0000 0.0010 -0.0171 9. C 1 (pz) 0.0001 0.0008 -0.0072 -0.0005 0.0003 -0.0003 0.0088 -0.0173 10. C 1 (d5) 0.0000 -0.0004 0.0015 0.0000 0.0000 0.0001 0.0060 -0.0122 11. C 1 (d2) -0.0000 0.0018 0.0002 0.0000 -0.0001 0.0001 -0.0045 0.0074 12. C 1 (d3) 0.0001 -0.0013 0.0003 0.0002 -0.0002 -0.0000 0.0019 -0.0031 13. C 1 (d4) -0.0001 0.0005 -0.0006 -0.0000 -0.0001 -0.0000 0.0073 -0.0150 14. C 1 (d1) 0.0001 -0.0007 0.0001 0.0001 -0.0000 0.0001 -0.0117 0.0232 15. C 2 (S) -0.0004 0.0058 0.0035 -0.0001 0.0002 0.0004 -0.0023 0.0051 16. C 2 (S) 0.0004 -0.0087 -0.0055 -0.0003 -0.0003 -0.0011 0.0058 -0.0103 17. C 2 (S) 0.0018 -0.0633 -0.0253 -0.0001 -0.0002 -0.0042 -0.0046 0.0046 18. C 2 (px) 0.0004 0.0199 0.0226 0.0016 0.0002 0.0019 0.0007 -0.0031 19. C 2 (py) 0.0002 0.0039 -0.0037 -0.0007 0.0005 0.0002 -0.0112 0.0241 20. C 2 (pz) 0.0004 0.0173 0.0135 0.0001 -0.0004 0.0024 -0.0037 0.0110 21. C 2 (px) -0.0003 0.0206 0.0157 0.0012 -0.0003 0.0018 0.0042 0.0006 22. C 2 (py) 0.0002 0.0083 -0.0002 -0.0006 0.0006 0.0004 0.0056 -0.0035 23. C 2 (pz) -0.0002 0.0263 0.0132 -0.0001 0.0000 0.0021 0.0002 -0.0021 24. C 2 (d5) 0.0001 -0.0008 -0.0004 0.0000 0.0000 0.0001 0.0002 -0.0000 25. C 2 (d2) 0.0001 -0.0025 -0.0025 0.0001 0.0001 0.0001 -0.0009 0.0012 26. C 2 (d3) -0.0000 0.0005 0.0008 0.0001 0.0000 -0.0001 -0.0008 0.0008 27. C 2 (d4) 0.0000 0.0006 0.0001 0.0001 0.0001 0.0001 0.0018 -0.0020 28. C 2 (d1) 0.0002 -0.0016 -0.0008 0.0001 0.0002 0.0001 -0.0002 0.0002 29. C 3 (S) -0.0001 0.0032 0.0030 -0.0003 -0.0000 0.0003 0.0050 -0.0054 30. C 3 (S) 0.0001 -0.0022 -0.0057 -0.0000 0.0007 -0.0005 -0.0064 0.0021 31. C 3 (S) 0.0013 -0.0405 -0.0228 0.0001 0.0010 -0.0025 0.0329 -0.0516 32. C 3 (px) -0.0001 0.0009 0.0024 0.0005 -0.0013 0.0007 -0.0325 0.0709 33. C 3 (py) -0.0001 -0.0070 -0.0079 -0.0005 0.0013 -0.0009 -0.0057 0.0132 34. C 3 (pz) 0.0004 0.0103 0.0072 0.0004 -0.0013 0.0014 0.0166 -0.0384 35. C 3 (px) -0.0001 -0.0014 0.0002 0.0004 -0.0004 0.0005 -0.0061 0.0210 36. C 3 (py) -0.0001 -0.0096 -0.0057 0.0001 0.0007 -0.0009 0.0073 -0.0075 37. C 3 (pz) -0.0004 0.0228 0.0111 -0.0001 -0.0007 0.0015 -0.0001 -0.0076 38. C 3 (d5) 0.0001 -0.0023 -0.0017 0.0000 -0.0001 0.0000 0.0016 -0.0032 39. C 3 (d2) 0.0000 -0.0009 -0.0015 -0.0001 0.0001 0.0001 0.0080 -0.0162 40. C 3 (d3) -0.0000 0.0012 0.0012 0.0000 0.0002 -0.0000 -0.0012 0.0022 41. C 3 (d4) -0.0002 0.0036 0.0025 0.0000 0.0004 -0.0001 -0.0074 0.0163 42. C 3 (d1) -0.0000 -0.0009 -0.0009 0.0000 0.0000 -0.0000 0.0016 -0.0036 43. C 4 (S) -0.0010 0.0087 0.0060 -0.0002 -0.0005 -0.0005 0.0003 -0.0003 44. C 4 (S) 0.0019 -0.0316 -0.0152 0.0016 0.0011 0.0007 -0.0005 0.0013 45. C 4 (S) 0.0009 -0.0010 -0.0074 0.0011 0.0016 0.0019 0.0002 0.0052 46. C 4 (px) -0.0024 -0.0009 -0.0209 -0.0030 -0.0022 -0.0022 -0.0005 0.0021 47. C 4 (py) -0.0035 0.0206 0.0277 -0.0024 -0.0039 -0.0029 0.0011 -0.0041 48. C 4 (pz) -0.0044 0.0452 0.0468 -0.0017 -0.0028 -0.0045 -0.0003 -0.0015 49. C 4 (px) -0.0017 0.0195 0.0005 -0.0012 -0.0013 0.0002 -0.0027 0.0043 50. C 4 (py) -0.0012 -0.0026 0.0075 -0.0011 -0.0022 -0.0017 -0.0007 -0.0023 51. C 4 (pz) -0.0019 0.0157 0.0181 -0.0006 -0.0016 -0.0020 0.0003 0.0003 52. C 4 (d5) -0.0003 0.0132 0.0058 -0.0003 0.0003 0.0005 -0.0003 0.0009 53. C 4 (d2) 0.0006 -0.0054 -0.0046 -0.0002 0.0003 0.0000 -0.0006 0.0012 54. C 4 (d3) -0.0000 0.0102 0.0033 -0.0002 0.0003 0.0007 -0.0000 -0.0001 55. C 4 (d4) 0.0002 -0.0036 -0.0013 -0.0001 0.0003 -0.0004 -0.0005 0.0010 56. C 4 (d1) 0.0004 -0.0049 -0.0026 0.0001 -0.0000 0.0001 -0.0003 0.0007 57. C 5 (S) -0.0006 0.0081 0.0058 0.0004 0.0006 -0.0003 -0.0012 0.0026 58. C 5 (S) 0.0012 -0.0304 -0.0141 -0.0003 -0.0021 0.0003 0.0042 -0.0080 59. C 5 (S) 0.0002 0.0024 -0.0020 -0.0014 -0.0016 0.0012 -0.0117 0.0184 60. C 5 (px) 0.0011 -0.0220 -0.0359 -0.0020 -0.0014 0.0014 0.0082 -0.0207 61. C 5 (py) 0.0026 -0.0232 -0.0120 -0.0019 -0.0073 0.0022 -0.0005 0.0016 62. C 5 (pz) -0.0018 0.0386 0.0388 0.0012 0.0026 -0.0020 -0.0027 0.0058 63. C 5 (px) -0.0003 0.0144 -0.0029 -0.0012 -0.0009 0.0015 -0.0053 0.0068 64. C 5 (py) 0.0013 -0.0169 -0.0081 -0.0011 -0.0035 0.0003 -0.0009 0.0013 65. C 5 (pz) -0.0009 0.0189 0.0176 0.0005 0.0014 -0.0008 -0.0054 0.0103 66. C 5 (d5) -0.0003 0.0053 0.0028 -0.0001 0.0001 0.0000 0.0005 -0.0007 67. C 5 (d2) 0.0004 -0.0116 -0.0058 0.0002 0.0001 -0.0005 -0.0007 0.0004 68. C 5 (d3) 0.0000 -0.0090 -0.0025 0.0007 0.0001 -0.0004 -0.0007 0.0016 69. C 5 (d4) -0.0005 0.0077 0.0047 0.0002 0.0000 0.0001 -0.0010 0.0018 70. C 5 (d1) -0.0001 0.0060 0.0016 0.0000 -0.0002 0.0006 0.0008 -0.0009 71. C 6 (S) -0.0035 -0.0678 -0.0032 0.0081 -0.0026 -0.0086 -0.0007 0.0025 72. C 6 (S) 0.0053 0.1354 0.0121 -0.0112 0.0036 0.0125 0.0019 -0.0033 73. C 6 (S) 0.0038 0.0607 -0.0027 -0.0056 0.0014 0.0079 0.0044 -0.0118 74. C 6 (px) -0.0089 0.2174 0.0876 0.0030 0.0013 0.0127 0.0009 0.0001 75. C 6 (py) 0.0052 -0.0603 -0.0262 0.0012 0.0099 -0.0035 -0.0053 0.0119 76. C 6 (pz) 0.0081 -0.2705 -0.1079 0.0116 -0.0033 -0.0058 0.0005 0.0001 77. C 6 (px) -0.0032 0.0804 0.0306 0.0012 0.0004 0.0051 -0.0006 -0.0002 78. C 6 (py) 0.0018 -0.0188 -0.0072 0.0005 0.0040 -0.0013 -0.0034 0.0083 79. C 6 (pz) 0.0039 -0.1218 -0.0475 0.0053 -0.0018 -0.0023 -0.0013 -0.0011 80. C 6 (d5) -0.0003 0.0080 0.0046 0.0000 0.0001 0.0002 0.0001 0.0000 81. C 6 (d2) 0.0006 -0.0144 -0.0077 0.0002 0.0002 -0.0004 -0.0003 -0.0002 82. C 6 (d3) -0.0001 0.0032 0.0017 0.0002 0.0003 0.0002 -0.0001 0.0005 83. C 6 (d4) -0.0002 0.0062 0.0028 -0.0002 0.0003 0.0000 -0.0003 0.0008 84. C 6 (d1) 0.0001 -0.0040 -0.0017 0.0003 -0.0002 0.0002 0.0001 0.0005 85. H 7 (S) 0.0007 0.0085 0.0076 0.0007 0.0006 0.0008 -0.0048 0.0084 86. H 7 (S) 0.0004 0.0023 0.0016 0.0005 0.0005 0.0005 -0.0071 0.0111 87. H 7 (px) -0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0001 88. H 7 (py) -0.0000 -0.0008 -0.0007 -0.0000 0.0000 -0.0000 0.0002 -0.0008 89. H 7 (pz) 0.0000 0.0002 0.0003 0.0000 -0.0000 0.0001 0.0003 -0.0005 90. H 8 (S) -0.0026 0.0523 0.0541 0.0003 -0.0005 -0.0009 0.0000 -0.0029 91. H 8 (S) -0.0025 0.0609 0.0405 -0.0006 -0.0000 0.0007 0.0002 -0.0015 92. H 8 (px) -0.0000 -0.0003 0.0006 -0.0001 -0.0001 -0.0002 0.0001 -0.0001 93. H 8 (py) -0.0001 0.0007 0.0002 -0.0001 -0.0001 -0.0000 0.0001 -0.0003 94. H 8 (pz) -0.0001 0.0013 -0.0006 -0.0001 -0.0000 0.0000 0.0001 -0.0000 95. H 9 (S) 0.0005 -0.0010 -0.0022 0.0004 -0.0005 0.0005 -0.0001 -0.0085 96. H 9 (S) 0.0004 -0.0068 -0.0023 0.0004 -0.0003 0.0000 -0.0071 0.0140 97. H 9 (px) 0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0007 0.0006 98. H 9 (py) -0.0000 0.0000 -0.0001 -0.0000 0.0001 -0.0000 -0.0002 0.0007 99. H 9 (pz) 0.0000 -0.0004 -0.0001 0.0000 -0.0000 0.0000 0.0012 -0.0013 100. H10 (S) -0.0021 0.0502 0.0510 0.0013 0.0003 -0.0003 -0.0068 0.0168 101. H10 (S) -0.0022 0.0570 0.0377 0.0002 0.0001 0.0011 -0.0041 0.0108 102. H10 (px) 0.0000 -0.0006 0.0008 0.0000 -0.0000 -0.0001 -0.0002 0.0007 103. H10 (py) 0.0000 -0.0006 -0.0004 -0.0000 -0.0002 0.0001 0.0005 -0.0008 104. H10 (pz) -0.0001 0.0014 -0.0000 -0.0001 0.0001 0.0000 0.0002 -0.0004 105. H11 (S) 0.0006 0.0042 0.0053 0.0002 -0.0006 0.0016 0.0017 0.0010 106. H11 (S) 0.0004 -0.0019 -0.0004 0.0002 -0.0002 0.0010 -0.0008 0.0039 107. H11 (px) 0.0000 0.0000 0.0005 0.0001 0.0000 0.0000 -0.0001 -0.0004 108. H11 (py) 0.0000 0.0004 0.0001 -0.0000 -0.0000 0.0000 -0.0006 0.0015 109. H11 (pz) -0.0000 -0.0006 -0.0005 0.0000 0.0000 -0.0000 -0.0002 0.0006 110. H12 (S) 0.0003 0.0007 0.0008 0.0004 -0.0014 0.0006 0.0149 -0.0398 111. H12 (S) 0.0001 -0.0029 -0.0010 0.0002 -0.0011 0.0004 0.0067 -0.0148 112. H12 (px) -0.0000 0.0004 0.0004 0.0000 -0.0001 0.0000 -0.0009 0.0013 113. H12 (py) 0.0000 0.0006 0.0002 0.0000 0.0000 0.0000 -0.0004 0.0000 114. H12 (pz) 0.0000 -0.0003 -0.0000 0.0000 -0.0000 0.0000 0.0006 -0.0008 115. H13 (S) -0.0003 -0.0269 -0.0112 -0.0005 -0.0026 -0.0006 0.0014 -0.0030 116. H13 (S) -0.0002 -0.0151 -0.0060 -0.0001 -0.0018 -0.0003 0.0023 -0.0040 117. H13 (px) -0.0000 -0.0008 -0.0010 -0.0001 -0.0000 -0.0001 -0.0001 0.0001 118. H13 (py) -0.0001 0.0018 0.0013 0.0000 -0.0000 -0.0001 0.0001 -0.0001 119. H13 (pz) -0.0001 0.0023 0.0017 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 120. H14 (S) 0.0007 -0.0378 -0.0237 0.0013 0.0016 -0.0003 0.0015 -0.0018 121. H14 (S) 0.0007 -0.0243 -0.0128 0.0012 0.0010 -0.0004 -0.0039 0.0071 122. H14 (px) 0.0001 -0.0021 -0.0019 -0.0001 -0.0000 0.0000 0.0004 -0.0010 123. H14 (py) 0.0000 -0.0009 -0.0006 -0.0000 -0.0002 0.0001 0.0001 0.0000 124. H14 (pz) -0.0000 0.0007 0.0005 -0.0000 0.0001 -0.0000 0.0000 -0.0001 125. H15 (S) 0.0087 -0.0355 -0.0388 -0.0107 0.0062 -0.0029 -0.0015 0.0020 126. H15 (S) 0.0032 -0.0414 -0.0246 -0.0030 0.0021 -0.0032 -0.0013 0.0005 127. H15 (px) 0.0003 0.0085 0.0015 -0.0008 0.0005 0.0005 -0.0000 0.0003 128. H15 (py) -0.0002 -0.0027 -0.0000 0.0006 0.0000 -0.0002 0.0000 0.0000 129. H15 (pz) 0.0005 -0.0089 -0.0045 -0.0000 0.0001 -0.0002 0.0000 0.0002 130. H16 (S) -0.0089 0.3834 0.1400 -0.0116 0.0032 0.0171 0.0007 -0.0022 131. H16 (S) -0.0045 0.1400 0.0631 -0.0028 0.0006 0.0051 -0.0032 0.0052 132. H16 (px) -0.0000 -0.0116 -0.0028 0.0008 -0.0002 -0.0006 -0.0001 0.0002 133. H16 (py) 0.0001 0.0032 0.0006 -0.0002 0.0004 0.0002 0.0000 0.0001 134. H16 (pz) -0.0002 0.0171 0.0051 -0.0006 0.0002 0.0011 -0.0002 0.0001 135. O17 (S) 0.0000 0.0007 -0.0032 -0.0001 0.0000 -0.0002 2.0860 -0.1638 136. O17 (S) 0.0002 -0.0022 0.0052 0.0002 0.0001 0.0001 -0.1638 0.4489 137. O17 (S) 0.0006 -0.0057 0.0058 0.0001 0.0002 -0.0001 -0.2683 0.5001 138. O17 (px) 0.0007 0.0014 -0.0056 -0.0012 0.0011 0.0009 -0.0144 0.0334 139. O17 (py) -0.0003 -0.0112 -0.0104 0.0008 -0.0007 -0.0006 0.0302 -0.0717 140. O17 (pz) -0.0007 0.0208 -0.0014 -0.0017 0.0034 0.0003 0.0181 -0.0367 141. O17 (px) 0.0007 -0.0070 -0.0077 -0.0007 0.0010 0.0002 -0.0064 0.0213 142. O17 (py) 0.0001 -0.0148 -0.0107 0.0006 -0.0005 -0.0007 0.0207 -0.0658 143. O17 (pz) -0.0006 0.0170 0.0005 -0.0013 0.0024 0.0003 0.0113 -0.0302 144. O17 (d5) -0.0000 0.0009 0.0004 -0.0000 0.0001 0.0001 0.0016 -0.0027 145. O17 (d2) -0.0000 0.0004 0.0001 -0.0000 0.0000 0.0000 0.0013 -0.0019 146. O17 (d3) -0.0000 0.0001 -0.0005 -0.0000 0.0001 -0.0000 0.0009 -0.0023 147. O17 (d4) 0.0000 0.0003 -0.0000 -0.0000 0.0000 0.0000 -0.0014 0.0032 148. O17 (d1) 0.0000 -0.0003 -0.0002 -0.0000 0.0000 0.0000 -0.0027 0.0057 149. O18 (S) -0.0000 0.0012 -0.0021 0.0002 -0.0001 -0.0001 -0.0026 0.0057 150. O18 (S) -0.0002 -0.0019 0.0013 -0.0004 0.0002 -0.0001 0.0034 -0.0098 151. O18 (S) -0.0001 -0.0081 -0.0021 -0.0003 0.0003 -0.0004 0.0074 -0.0158 152. O18 (px) -0.0008 0.0030 -0.0042 -0.0006 -0.0002 -0.0008 -0.0154 0.0320 153. O18 (py) 0.0007 -0.0076 -0.0031 -0.0001 0.0003 0.0004 -0.0310 0.0620 154. O18 (pz) 0.0002 0.0055 -0.0167 -0.0004 -0.0008 0.0001 -0.0022 0.0001 155. O18 (px) -0.0006 0.0074 0.0001 -0.0004 -0.0002 -0.0003 -0.0081 0.0187 156. O18 (py) 0.0005 -0.0058 -0.0032 -0.0002 0.0002 0.0004 -0.0216 0.0476 157. O18 (pz) 0.0000 0.0043 -0.0104 -0.0002 -0.0007 0.0001 -0.0024 0.0030 158. O18 (d5) -0.0000 0.0004 -0.0005 -0.0000 -0.0000 -0.0000 0.0001 -0.0001 159. O18 (d2) -0.0000 -0.0001 0.0006 0.0000 0.0000 -0.0000 -0.0002 0.0007 160. O18 (d3) 0.0000 -0.0002 0.0001 0.0000 -0.0000 -0.0000 0.0001 0.0001 161. O18 (d4) 0.0000 -0.0002 0.0002 0.0000 -0.0000 0.0000 0.0001 -0.0008 162. O18 (d1) -0.0000 0.0001 -0.0001 -0.0000 0.0000 0.0000 -0.0003 0.0001 AO 137 138 139 140 141 142 143 144 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0023 -0.0338 -0.0634 -0.0035 -0.0171 -0.0326 -0.0019 0.0033 2. C 1 (S) -0.0269 0.0731 0.1418 0.0052 0.0270 0.0646 0.0045 -0.0050 3. C 1 (S) -0.0553 0.0773 0.0822 -0.0048 0.0292 0.0299 0.0011 -0.0029 4. C 1 (px) -0.0173 -0.0429 -0.1911 0.0441 -0.0007 -0.0968 0.0174 0.0040 5. C 1 (py) -0.0615 -0.1588 -0.2487 -0.0509 -0.0639 -0.1486 -0.0446 0.0041 6. C 1 (pz) -0.0121 0.0515 -0.0354 0.1065 0.0275 -0.0283 0.0587 0.0017 7. C 1 (px) 0.0435 -0.0020 -0.0516 0.0172 0.0052 -0.0235 0.0073 0.0014 8. C 1 (py) -0.0028 -0.0430 0.0587 0.0250 -0.0155 0.0461 0.0151 -0.0006 9. C 1 (pz) -0.0238 0.0268 0.0236 0.0781 0.0175 0.0165 0.0460 0.0000 10. C 1 (d5) -0.0174 -0.0058 -0.0202 0.0109 -0.0007 -0.0130 0.0084 0.0006 11. C 1 (d2) 0.0134 0.0008 0.0068 -0.0328 -0.0029 0.0042 -0.0228 -0.0005 12. C 1 (d3) -0.0074 -0.0103 -0.0077 -0.0407 -0.0105 -0.0071 -0.0278 -0.0006 13. C 1 (d4) -0.0161 -0.0431 0.0178 -0.0064 -0.0247 0.0169 -0.0072 -0.0006 14. C 1 (d1) 0.0347 0.0124 0.0431 0.0004 0.0073 0.0284 0.0007 -0.0006 15. C 2 (S) 0.0084 0.0023 0.0220 0.0070 0.0056 0.0176 0.0043 -0.0000 16. C 2 (S) -0.0243 -0.0038 -0.0432 -0.0128 -0.0030 -0.0361 -0.0108 -0.0001 17. C 2 (S) -0.0200 -0.0296 -0.1548 -0.0619 -0.0199 -0.1110 -0.0440 0.0011 18. C 2 (px) -0.0089 -0.0106 -0.0147 -0.0105 -0.0139 -0.0154 -0.0075 0.0007 19. C 2 (py) 0.0662 0.0161 0.0937 0.0374 0.0085 0.0797 0.0325 0.0003 20. C 2 (pz) 0.0172 -0.0015 0.0587 -0.0009 0.0026 0.0478 -0.0025 -0.0005 21. C 2 (px) -0.0056 -0.0095 -0.0501 -0.0308 -0.0104 -0.0366 -0.0212 0.0006 22. C 2 (py) 0.0100 0.0111 0.0720 0.0423 0.0078 0.0554 0.0326 -0.0005 23. C 2 (pz) 0.0018 -0.0112 0.0784 -0.0009 -0.0080 0.0567 -0.0013 -0.0012 24. C 2 (d5) -0.0005 -0.0028 -0.0021 -0.0054 -0.0013 -0.0014 -0.0034 -0.0000 25. C 2 (d2) 0.0011 0.0026 0.0033 -0.0005 0.0009 0.0020 -0.0001 -0.0001 26. C 2 (d3) 0.0003 -0.0010 0.0023 -0.0010 -0.0007 0.0006 -0.0005 -0.0001 27. C 2 (d4) -0.0007 -0.0034 -0.0059 -0.0002 -0.0011 -0.0025 -0.0001 0.0001 28. C 2 (d1) 0.0009 -0.0009 0.0059 -0.0028 -0.0010 0.0042 -0.0013 -0.0000 29. C 3 (S) 0.0003 0.0531 -0.0051 -0.0283 0.0272 -0.0100 -0.0197 0.0011 30. C 3 (S) -0.0147 -0.1144 0.0141 0.0674 -0.0579 0.0207 0.0429 -0.0013 31. C 3 (S) -0.0684 -0.0906 0.0341 0.0365 -0.0447 0.0335 0.0231 -0.0014 32. C 3 (px) 0.0600 -0.2762 0.0175 0.1537 -0.1480 0.0393 0.0801 0.0024 33. C 3 (py) 0.0155 -0.0169 0.0017 0.0087 0.0113 -0.0059 0.0010 0.0016 34. C 3 (pz) -0.0197 0.1464 -0.0074 -0.0753 0.0614 -0.0164 -0.0547 0.0063 35. C 3 (px) 0.0186 -0.0571 -0.0407 0.0928 -0.0221 -0.0179 0.0563 0.0028 36. C 3 (py) -0.0107 -0.0373 0.0144 0.0143 -0.0122 0.0102 0.0068 0.0003 37. C 3 (pz) -0.0020 0.0569 0.0100 0.0073 0.0239 0.0022 0.0047 0.0025 38. C 3 (d5) -0.0016 -0.0019 -0.0021 -0.0312 -0.0027 -0.0016 -0.0214 -0.0002 39. C 3 (d2) -0.0181 0.0360 0.0003 0.0095 0.0210 -0.0023 0.0086 0.0004 40. C 3 (d3) 0.0036 0.0046 -0.0155 -0.0019 0.0029 -0.0104 -0.0017 0.0005 41. C 3 (d4) 0.0165 -0.0173 -0.0085 0.0292 -0.0059 -0.0039 0.0183 0.0003 42. C 3 (d1) -0.0052 -0.0090 0.0309 0.0023 -0.0070 0.0210 0.0011 -0.0005 43. C 4 (S) -0.0046 -0.0027 0.0021 -0.0027 -0.0003 -0.0009 -0.0016 -0.0000 44. C 4 (S) 0.0097 0.0039 -0.0022 0.0066 0.0025 0.0025 0.0036 0.0001 45. C 4 (S) 0.0165 0.0281 -0.0184 0.0049 0.0179 -0.0085 0.0020 0.0008 46. C 4 (px) 0.0045 0.0130 -0.0055 0.0115 0.0092 -0.0020 0.0084 -0.0001 47. C 4 (py) -0.0102 -0.0088 0.0062 -0.0100 -0.0122 0.0011 -0.0073 -0.0003 48. C 4 (pz) 0.0096 0.0044 0.0002 0.0101 0.0040 0.0015 0.0088 -0.0003 49. C 4 (px) 0.0075 0.0049 0.0024 0.0090 0.0019 0.0027 0.0064 -0.0001 50. C 4 (py) -0.0066 -0.0133 0.0110 -0.0124 -0.0121 0.0057 -0.0086 -0.0005 51. C 4 (pz) 0.0057 -0.0040 -0.0077 -0.0084 -0.0020 -0.0043 -0.0056 -0.0002 52. C 4 (d5) 0.0016 0.0004 0.0003 0.0004 0.0003 0.0002 0.0004 0.0000 53. C 4 (d2) 0.0024 0.0010 0.0035 -0.0004 0.0011 0.0029 -0.0002 -0.0001 54. C 4 (d3) 0.0001 0.0001 0.0005 0.0017 -0.0002 0.0002 0.0014 0.0000 55. C 4 (d4) 0.0028 -0.0002 0.0013 -0.0007 -0.0001 0.0013 -0.0003 -0.0000 56. C 4 (d1) 0.0018 0.0020 0.0037 0.0020 0.0012 0.0030 0.0015 0.0000 57. C 5 (S) 0.0022 -0.0162 0.0088 -0.0098 -0.0145 0.0078 -0.0100 0.0002 58. C 5 (S) -0.0141 0.0325 -0.0149 0.0280 0.0304 -0.0129 0.0244 -0.0005 59. C 5 (S) 0.0172 0.1039 -0.0829 0.0816 0.0759 -0.0626 0.0628 0.0020 60. C 5 (px) -0.0375 0.0728 -0.0312 0.0206 0.0601 -0.0263 0.0245 -0.0019 61. C 5 (py) 0.0045 -0.0243 0.0030 -0.0186 -0.0265 0.0023 -0.0176 0.0009 62. C 5 (pz) 0.0129 0.0148 -0.0144 0.0165 0.0079 -0.0207 0.0178 -0.0016 63. C 5 (px) 0.0061 0.0587 -0.0425 -0.0031 0.0404 -0.0335 0.0034 -0.0002 64. C 5 (py) 0.0035 -0.0184 -0.0058 -0.0476 -0.0178 -0.0046 -0.0357 0.0000 65. C 5 (pz) 0.0148 0.0420 -0.0350 0.0434 0.0292 -0.0295 0.0341 0.0005 66. C 5 (d5) 0.0003 0.0059 -0.0014 -0.0052 0.0028 -0.0017 -0.0035 0.0002 67. C 5 (d2) 0.0003 0.0030 -0.0010 0.0013 0.0031 -0.0006 0.0010 0.0000 68. C 5 (d3) 0.0015 -0.0041 0.0004 0.0029 -0.0018 0.0009 0.0012 0.0002 69. C 5 (d4) 0.0015 -0.0075 0.0006 0.0027 -0.0040 0.0004 0.0014 0.0000 70. C 5 (d1) -0.0007 0.0042 -0.0010 0.0000 0.0022 -0.0010 -0.0003 0.0003 71. C 6 (S) -0.0029 -0.0060 -0.0004 -0.0035 -0.0035 -0.0017 -0.0031 -0.0002 72. C 6 (S) -0.0015 0.0220 -0.0081 0.0125 0.0123 -0.0057 0.0101 0.0006 73. C 6 (S) -0.0119 -0.0093 0.0459 0.0268 -0.0087 0.0348 0.0189 -0.0005 74. C 6 (px) -0.0081 0.0031 -0.0047 0.0202 -0.0020 -0.0088 0.0152 0.0009 75. C 6 (py) 0.0222 -0.0223 0.0138 -0.0018 -0.0091 0.0129 -0.0027 -0.0006 76. C 6 (pz) -0.0003 0.0080 0.0095 -0.0113 0.0090 0.0109 -0.0092 -0.0002 77. C 6 (px) -0.0015 -0.0222 0.0159 -0.0210 -0.0169 0.0100 -0.0152 -0.0004 78. C 6 (py) 0.0112 -0.0062 -0.0119 0.0039 -0.0003 -0.0076 0.0020 0.0000 79. C 6 (pz) -0.0016 -0.0191 0.0305 -0.0165 -0.0129 0.0237 -0.0118 -0.0009 80. C 6 (d5) 0.0006 0.0014 -0.0014 0.0018 0.0007 -0.0013 0.0014 0.0000 81. C 6 (d2) -0.0003 0.0009 0.0011 0.0003 0.0014 0.0012 0.0002 -0.0001 82. C 6 (d3) 0.0006 -0.0010 -0.0014 -0.0010 -0.0008 -0.0006 -0.0010 0.0001 83. C 6 (d4) 0.0018 -0.0030 0.0016 -0.0019 -0.0025 0.0011 -0.0015 -0.0000 84. C 6 (d1) 0.0006 0.0005 -0.0027 0.0017 0.0002 -0.0015 0.0008 0.0002 85. H 7 (S) 0.0227 0.0027 0.0462 0.0160 -0.0053 0.0335 0.0144 0.0004 86. H 7 (S) 0.0295 0.0127 0.0597 0.0079 0.0048 0.0429 0.0069 -0.0000 87. H 7 (px) 0.0000 0.0003 -0.0012 -0.0017 0.0004 -0.0009 -0.0013 -0.0000 88. H 7 (py) -0.0016 -0.0012 0.0021 0.0021 -0.0006 0.0017 0.0015 -0.0000 89. H 7 (pz) -0.0013 -0.0015 0.0016 0.0008 -0.0009 0.0013 0.0005 -0.0000 90. H 8 (S) 0.0049 -0.0053 -0.0024 0.0038 -0.0054 -0.0018 0.0035 0.0000 91. H 8 (S) -0.0010 -0.0042 -0.0085 0.0044 -0.0050 -0.0080 0.0040 0.0002 92. H 8 (px) 0.0006 0.0003 0.0000 0.0005 0.0003 0.0003 0.0003 -0.0000 93. H 8 (py) -0.0008 0.0001 0.0002 0.0001 -0.0001 -0.0001 0.0001 -0.0000 94. H 8 (pz) -0.0004 0.0001 -0.0004 -0.0001 0.0002 -0.0004 -0.0000 0.0000 95. H 9 (S) 0.0035 0.0200 -0.0228 -0.0905 0.0030 -0.0190 -0.0702 0.0044 96. H 9 (S) 0.0287 0.0126 -0.0454 -0.1086 0.0019 -0.0325 -0.0787 0.0018 97. H 9 (px) -0.0001 -0.0079 0.0011 0.0026 -0.0043 0.0015 0.0012 -0.0000 98. H 9 (py) 0.0006 0.0004 -0.0019 -0.0005 0.0011 -0.0015 -0.0003 -0.0000 99. H 9 (pz) -0.0014 0.0029 0.0003 -0.0014 0.0014 0.0001 -0.0005 -0.0002 100. H10 (S) 0.0281 -0.0560 0.0129 0.0029 -0.0424 0.0062 -0.0009 -0.0000 101. H10 (S) 0.0170 -0.0538 0.0133 -0.0209 -0.0396 0.0093 -0.0174 -0.0004 102. H10 (px) 0.0013 0.0008 -0.0018 0.0011 0.0007 -0.0015 0.0010 -0.0000 103. H10 (py) -0.0010 -0.0006 0.0008 -0.0002 -0.0008 0.0006 -0.0002 -0.0000 104. H10 (pz) -0.0008 0.0014 -0.0012 0.0013 0.0011 -0.0010 0.0011 -0.0000 105. H11 (S) -0.0080 -0.0064 -0.0034 -0.0260 0.0007 -0.0020 -0.0214 -0.0002 106. H11 (S) 0.0033 0.0070 -0.0060 0.0052 0.0093 -0.0028 0.0035 0.0004 107. H11 (px) -0.0010 -0.0006 0.0006 0.0017 -0.0005 0.0002 0.0012 -0.0000 108. H11 (py) 0.0031 0.0009 0.0032 -0.0008 0.0004 0.0026 -0.0004 -0.0001 109. H11 (pz) 0.0020 -0.0004 0.0023 -0.0011 -0.0005 0.0019 -0.0005 -0.0000 110. H12 (S) -0.0500 0.0137 0.0580 -0.0095 -0.0133 0.0433 0.0005 -0.0029 111. H12 (S) -0.0178 0.0077 0.0407 -0.0081 -0.0050 0.0278 -0.0029 -0.0014 112. H12 (px) 0.0007 -0.0062 0.0021 0.0018 -0.0039 0.0018 0.0008 -0.0000 113. H12 (py) -0.0004 -0.0005 -0.0015 0.0006 -0.0008 -0.0006 0.0007 -0.0001 114. H12 (pz) -0.0000 0.0026 -0.0007 -0.0028 0.0011 -0.0006 -0.0022 0.0002 115. H13 (S) -0.0097 -0.0041 -0.0028 -0.0132 -0.0078 -0.0032 -0.0110 -0.0002 116. H13 (S) -0.0112 0.0001 -0.0104 -0.0057 -0.0012 -0.0088 -0.0048 0.0001 117. H13 (px) 0.0003 0.0003 0.0005 0.0001 0.0003 0.0004 0.0001 -0.0000 118. H13 (py) -0.0002 0.0004 -0.0002 0.0005 0.0005 -0.0002 0.0004 0.0000 119. H13 (pz) 0.0002 0.0003 0.0002 0.0004 -0.0000 0.0001 0.0004 -0.0000 120. H14 (S) -0.0046 0.0080 0.0020 0.0024 0.0136 0.0080 -0.0009 0.0014 121. H14 (S) 0.0103 0.0037 -0.0113 -0.0253 0.0041 -0.0054 -0.0198 0.0010 122. H14 (px) -0.0018 0.0022 -0.0010 0.0005 0.0020 -0.0006 0.0006 -0.0000 123. H14 (py) -0.0001 -0.0003 -0.0005 0.0003 -0.0000 -0.0001 0.0001 0.0001 124. H14 (pz) -0.0001 0.0003 0.0002 -0.0007 0.0005 0.0002 -0.0003 -0.0000 125. H15 (S) 0.0127 -0.0024 0.0030 -0.0088 0.0029 0.0058 -0.0056 -0.0009 126. H15 (S) 0.0053 -0.0084 0.0106 -0.0167 -0.0028 0.0091 -0.0110 -0.0010 127. H15 (px) 0.0009 0.0004 -0.0007 0.0005 0.0003 -0.0004 0.0004 0.0000 128. H15 (py) -0.0002 -0.0004 0.0008 0.0003 -0.0001 0.0005 0.0002 -0.0000 129. H15 (pz) 0.0006 0.0007 -0.0003 -0.0007 0.0007 0.0001 -0.0006 -0.0000 130. H16 (S) -0.0057 0.0014 -0.0112 0.0208 -0.0070 -0.0148 0.0170 0.0009 131. H16 (S) 0.0058 -0.0056 -0.0104 -0.0014 -0.0077 -0.0107 0.0005 0.0004 132. H16 (px) 0.0001 -0.0012 0.0008 -0.0017 -0.0007 0.0006 -0.0013 -0.0000 133. H16 (py) 0.0002 0.0011 -0.0007 0.0034 0.0010 -0.0005 0.0024 0.0001 134. H16 (pz) -0.0001 0.0009 -0.0006 0.0003 0.0002 -0.0007 0.0003 0.0001 135. O17 (S) -0.2683 -0.0144 0.0302 0.0181 -0.0064 0.0207 0.0113 0.0016 136. O17 (S) 0.5001 0.0334 -0.0717 -0.0367 0.0213 -0.0658 -0.0302 -0.0027 137. O17 (S) 0.5940 0.0524 -0.1086 -0.0889 0.0359 -0.0847 -0.0667 -0.0020 138. O17 (px) 0.0524 0.5866 -0.0790 0.0643 0.3292 -0.1033 0.0723 0.0057 139. O17 (py) -0.1086 -0.0790 0.6581 0.0095 -0.0867 0.4264 0.0098 -0.0125 140. O17 (pz) -0.0889 0.0643 0.0095 0.7336 0.0904 0.0209 0.4950 0.0096 141. O17 (px) 0.0359 0.3292 -0.0867 0.0904 0.1967 -0.0815 0.0767 0.0047 142. O17 (py) -0.0847 -0.1033 0.4264 0.0209 -0.0815 0.2866 0.0132 -0.0078 143. O17 (pz) -0.0667 0.0723 0.0098 0.4950 0.0767 0.0132 0.3376 0.0064 144. O17 (d5) -0.0020 0.0057 -0.0125 0.0096 0.0047 -0.0078 0.0064 0.0006 145. O17 (d2) -0.0010 0.0115 -0.0020 -0.0067 0.0060 -0.0024 -0.0040 -0.0000 146. O17 (d3) -0.0042 0.0016 0.0067 0.0191 0.0019 0.0045 0.0127 0.0001 147. O17 (d4) 0.0042 -0.0072 -0.0167 0.0025 -0.0024 -0.0095 0.0011 0.0002 148. O17 (d1) 0.0058 0.0162 -0.0033 0.0032 0.0087 -0.0037 0.0029 0.0001 149. O18 (S) 0.0015 0.0105 0.0000 -0.0065 0.0043 -0.0039 -0.0042 0.0003 150. O18 (S) 0.0029 -0.0208 -0.0040 0.0107 -0.0107 0.0084 0.0094 -0.0004 151. O18 (S) -0.0041 -0.0257 0.0298 0.0325 -0.0151 0.0312 0.0246 -0.0004 152. O18 (px) 0.0723 0.0112 0.0503 -0.0818 -0.0137 0.0370 -0.0627 -0.0008 153. O18 (py) 0.1825 0.0816 0.0560 0.0280 0.0855 0.0585 0.0197 0.0024 154. O18 (pz) 0.0395 -0.0653 0.0500 -0.1012 -0.0431 0.0546 -0.0943 -0.0030 155. O18 (px) 0.0458 0.0051 0.0296 -0.0727 -0.0110 0.0222 -0.0538 -0.0009 156. O18 (py) 0.1314 0.0762 0.0352 0.0149 0.0690 0.0368 0.0117 0.0017 157. O18 (pz) 0.0314 -0.0507 0.0460 -0.0894 -0.0355 0.0442 -0.0772 -0.0023 158. O18 (d5) 0.0012 -0.0003 -0.0004 -0.0007 -0.0005 0.0003 -0.0014 0.0000 159. O18 (d2) 0.0004 0.0009 0.0017 0.0000 0.0001 0.0005 0.0008 0.0000 160. O18 (d3) 0.0022 -0.0001 -0.0029 -0.0016 0.0007 -0.0015 -0.0012 0.0001 161. O18 (d4) -0.0020 -0.0011 0.0009 0.0009 -0.0001 0.0004 0.0010 -0.0001 162. O18 (d1) -0.0032 0.0000 0.0041 0.0010 -0.0014 0.0019 0.0008 -0.0001 AO 145 146 147 148 149 150 151 152 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0003 -0.0010 0.0037 -0.0041 0.0137 -0.0227 -0.0152 0.0874 2. C 1 (S) 0.0012 0.0016 -0.0067 0.0060 -0.0160 0.0268 -0.0226 -0.2021 3. C 1 (S) 0.0025 0.0009 -0.0059 0.0045 0.0122 -0.0089 -0.0311 -0.0803 4. C 1 (px) -0.0011 -0.0014 0.0119 0.0014 -0.0436 0.0872 0.0171 -0.2128 5. C 1 (py) -0.0011 -0.0034 0.0046 -0.0066 0.0021 -0.0071 -0.0191 -0.0272 6. C 1 (pz) 0.0041 0.0082 -0.0001 0.0011 0.0264 -0.0538 -0.0168 0.3115 7. C 1 (px) 0.0004 0.0011 0.0032 -0.0005 -0.0135 0.0579 0.0683 0.1098 8. C 1 (py) -0.0007 0.0004 -0.0018 -0.0018 0.0049 -0.0090 -0.0134 -0.0393 9. C 1 (pz) 0.0016 0.0042 0.0003 0.0017 0.0085 -0.0348 -0.0407 0.0320 10. C 1 (d5) -0.0004 -0.0002 0.0004 -0.0002 0.0002 -0.0007 -0.0009 -0.0232 11. C 1 (d2) 0.0006 -0.0005 -0.0002 -0.0002 0.0116 -0.0216 -0.0203 0.0263 12. C 1 (d3) 0.0002 -0.0010 0.0001 -0.0002 0.0021 -0.0035 -0.0048 0.0039 13. C 1 (d4) -0.0007 0.0001 0.0004 -0.0011 -0.0130 0.0235 0.0224 -0.0009 14. C 1 (d1) 0.0001 0.0002 -0.0013 0.0002 0.0006 -0.0009 0.0014 0.0076 15. C 2 (S) -0.0004 -0.0002 0.0003 0.0002 -0.0023 0.0053 0.0018 -0.0074 16. C 2 (S) 0.0008 0.0001 -0.0004 0.0001 0.0056 -0.0136 -0.0112 0.0146 17. C 2 (S) 0.0000 -0.0013 0.0024 -0.0013 -0.0039 0.0174 0.0308 0.0769 18. C 2 (px) 0.0004 0.0006 -0.0001 -0.0011 0.0088 -0.0202 -0.0315 0.0116 19. C 2 (py) -0.0020 -0.0006 0.0018 -0.0007 -0.0038 0.0117 0.0051 -0.0275 20. C 2 (pz) -0.0002 -0.0005 0.0013 0.0008 -0.0072 0.0172 0.0234 -0.0419 21. C 2 (px) 0.0002 -0.0011 0.0013 -0.0001 0.0050 -0.0207 -0.0318 -0.0194 22. C 2 (py) -0.0008 0.0002 0.0003 0.0004 0.0079 -0.0213 -0.0345 -0.0733 23. C 2 (pz) -0.0002 -0.0000 -0.0006 0.0003 0.0015 0.0001 -0.0002 -0.0289 24. C 2 (d5) -0.0001 -0.0003 0.0000 -0.0001 -0.0009 0.0009 0.0009 -0.0089 25. C 2 (d2) 0.0000 0.0000 -0.0001 0.0001 0.0010 -0.0008 0.0010 0.0056 26. C 2 (d3) 0.0000 0.0000 -0.0003 -0.0000 -0.0004 0.0004 -0.0002 -0.0006 27. C 2 (d4) -0.0001 -0.0002 0.0004 -0.0001 -0.0010 0.0010 -0.0006 -0.0060 28. C 2 (d1) -0.0001 -0.0001 -0.0001 -0.0002 0.0019 -0.0019 -0.0006 0.0014 29. C 3 (S) 0.0044 -0.0007 -0.0033 0.0007 0.0009 -0.0030 0.0019 0.0062 30. C 3 (S) -0.0069 0.0015 0.0053 -0.0020 -0.0029 0.0037 -0.0021 -0.0274 31. C 3 (S) -0.0038 0.0017 0.0031 -0.0031 -0.0020 0.0080 0.0106 -0.0028 32. C 3 (px) -0.0097 0.0033 0.0030 -0.0059 -0.0064 0.0112 0.0166 -0.0406 33. C 3 (py) -0.0001 0.0047 0.0016 -0.0095 -0.0015 0.0020 0.0043 -0.0097 34. C 3 (pz) -0.0013 -0.0016 -0.0052 0.0024 0.0032 -0.0065 -0.0074 0.0239 35. C 3 (px) -0.0030 0.0017 0.0017 -0.0015 -0.0019 0.0077 0.0111 -0.0179 36. C 3 (py) -0.0006 0.0024 0.0009 -0.0048 -0.0011 0.0063 0.0144 0.0183 37. C 3 (pz) -0.0011 -0.0001 -0.0022 0.0014 0.0008 -0.0025 -0.0018 0.0014 38. C 3 (d5) 0.0002 -0.0007 -0.0000 -0.0004 0.0003 -0.0006 -0.0020 0.0021 39. C 3 (d2) 0.0007 0.0004 -0.0005 0.0007 0.0003 -0.0008 -0.0006 -0.0012 40. C 3 (d3) -0.0000 -0.0002 0.0002 0.0001 0.0001 -0.0001 -0.0011 -0.0016 41. C 3 (d4) -0.0007 0.0007 0.0008 -0.0005 -0.0003 0.0006 0.0008 -0.0054 42. C 3 (d1) -0.0003 0.0004 -0.0008 -0.0003 -0.0001 0.0006 0.0032 0.0069 43. C 4 (S) 0.0000 0.0001 -0.0000 -0.0000 0.0006 -0.0007 -0.0024 -0.0020 44. C 4 (S) -0.0000 -0.0001 0.0001 0.0003 -0.0013 0.0039 0.0051 0.0057 45. C 4 (S) 0.0003 -0.0004 0.0009 0.0014 0.0019 -0.0101 -0.0177 -0.0177 46. C 4 (px) -0.0001 -0.0002 0.0006 0.0004 -0.0030 0.0065 0.0158 0.0079 47. C 4 (py) 0.0002 0.0004 -0.0002 -0.0003 0.0016 -0.0044 -0.0050 -0.0043 48. C 4 (pz) 0.0001 0.0001 -0.0001 0.0003 0.0002 0.0012 -0.0120 0.0042 49. C 4 (px) -0.0001 -0.0001 0.0003 0.0004 -0.0021 0.0034 0.0073 0.0092 50. C 4 (py) 0.0001 0.0003 -0.0006 -0.0006 -0.0017 0.0075 0.0132 0.0265 51. C 4 (pz) 0.0002 -0.0003 0.0003 -0.0000 -0.0012 0.0003 -0.0059 0.0003 52. C 4 (d5) 0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 -0.0005 -0.0018 53. C 4 (d2) -0.0000 -0.0000 0.0000 0.0000 -0.0003 0.0007 0.0015 -0.0016 54. C 4 (d3) -0.0000 0.0000 -0.0000 -0.0000 0.0004 -0.0004 -0.0009 0.0010 55. C 4 (d4) -0.0000 -0.0000 0.0000 -0.0001 0.0003 -0.0004 -0.0008 0.0009 56. C 4 (d1) -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0004 0.0003 -0.0016 57. C 5 (S) -0.0005 -0.0006 -0.0007 -0.0001 -0.0001 0.0001 0.0017 0.0031 58. C 5 (S) 0.0015 0.0011 0.0011 -0.0002 0.0002 -0.0002 -0.0003 -0.0065 59. C 5 (S) 0.0017 0.0014 0.0022 0.0023 0.0011 -0.0069 -0.0151 -0.0511 60. C 5 (px) 0.0023 0.0014 0.0035 -0.0005 0.0009 -0.0019 -0.0051 -0.0099 61. C 5 (py) -0.0014 -0.0015 -0.0015 0.0004 -0.0002 -0.0003 0.0030 0.0030 62. C 5 (pz) 0.0016 0.0011 0.0016 -0.0008 0.0001 -0.0002 -0.0003 -0.0038 63. C 5 (px) 0.0015 -0.0001 0.0018 0.0007 0.0020 -0.0045 -0.0110 -0.0093 64. C 5 (py) -0.0004 -0.0014 -0.0004 -0.0004 0.0008 -0.0044 -0.0078 -0.0072 65. C 5 (pz) 0.0010 0.0012 0.0010 0.0005 0.0006 0.0008 -0.0006 -0.0078 66. C 5 (d5) 0.0001 -0.0000 -0.0002 -0.0000 0.0001 -0.0002 -0.0004 0.0018 67. C 5 (d2) -0.0001 0.0002 0.0002 -0.0001 -0.0000 0.0001 0.0001 -0.0001 68. C 5 (d3) -0.0001 0.0001 -0.0001 -0.0002 -0.0002 0.0001 0.0004 -0.0017 69. C 5 (d4) -0.0002 0.0002 0.0002 -0.0004 -0.0003 0.0004 0.0003 -0.0013 70. C 5 (d1) 0.0000 -0.0000 -0.0002 -0.0000 0.0001 -0.0003 -0.0004 -0.0008 71. C 6 (S) -0.0001 0.0001 0.0001 -0.0002 0.0000 -0.0006 0.0008 -0.0023 72. C 6 (S) 0.0001 -0.0003 0.0002 0.0008 0.0003 -0.0016 -0.0033 -0.0070 73. C 6 (S) -0.0002 0.0005 -0.0009 0.0004 -0.0021 0.0135 0.0256 0.0499 74. C 6 (px) 0.0004 0.0000 0.0004 -0.0004 0.0003 -0.0003 -0.0004 0.0021 75. C 6 (py) -0.0002 0.0008 0.0005 -0.0010 -0.0008 0.0018 0.0036 -0.0055 76. C 6 (pz) -0.0003 -0.0007 -0.0004 0.0007 -0.0004 0.0002 0.0060 -0.0078 77. C 6 (px) 0.0002 -0.0003 -0.0000 -0.0010 -0.0020 0.0047 0.0076 0.0217 78. C 6 (py) -0.0001 0.0003 0.0008 -0.0004 -0.0003 -0.0026 -0.0050 -0.0231 79. C 6 (pz) -0.0004 -0.0006 -0.0009 -0.0000 -0.0035 0.0073 0.0147 0.0144 80. C 6 (d5) 0.0001 0.0000 0.0000 0.0000 0.0001 -0.0001 -0.0007 0.0004 81. C 6 (d2) -0.0000 0.0000 0.0000 -0.0000 -0.0002 0.0005 0.0010 0.0000 82. C 6 (d3) -0.0001 -0.0001 -0.0000 0.0000 -0.0000 -0.0001 -0.0005 0.0003 83. C 6 (d4) -0.0001 -0.0001 -0.0001 -0.0000 0.0002 0.0001 0.0002 0.0013 84. C 6 (d1) -0.0001 -0.0000 -0.0000 0.0001 -0.0003 0.0002 0.0007 -0.0007 85. H 7 (S) -0.0008 0.0005 0.0002 -0.0013 0.0038 -0.0074 -0.0138 0.0114 86. H 7 (S) -0.0002 0.0007 -0.0011 -0.0008 -0.0067 0.0175 0.0240 0.0502 87. H 7 (px) 0.0001 -0.0000 -0.0000 0.0000 0.0005 -0.0007 -0.0005 0.0010 88. H 7 (py) -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0007 0.0011 -0.0017 89. H 7 (pz) -0.0000 0.0000 0.0001 -0.0000 -0.0003 0.0007 0.0009 -0.0019 90. H 8 (S) 0.0002 0.0002 -0.0004 -0.0001 0.0021 -0.0030 -0.0172 0.0052 91. H 8 (S) 0.0001 0.0002 -0.0002 -0.0002 0.0017 -0.0033 -0.0104 0.0058 92. H 8 (px) 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0003 -0.0001 -0.0002 93. H 8 (py) 0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0004 -0.0004 -0.0013 94. H 8 (pz) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0001 0.0004 0.0002 95. H 9 (S) -0.0045 -0.0008 -0.0002 -0.0033 0.0008 -0.0025 -0.0083 0.0070 96. H 9 (S) -0.0005 -0.0023 0.0001 -0.0014 0.0014 -0.0029 -0.0094 0.0102 97. H 9 (px) -0.0002 0.0000 0.0001 -0.0001 -0.0002 0.0004 0.0004 -0.0024 98. H 9 (py) 0.0002 0.0001 0.0001 -0.0002 -0.0002 0.0000 -0.0002 -0.0025 99. H 9 (pz) 0.0004 -0.0001 -0.0002 0.0003 0.0001 -0.0002 0.0001 0.0011 100. H10 (S) -0.0005 -0.0002 -0.0010 -0.0007 -0.0007 0.0014 0.0036 0.0028 101. H10 (S) -0.0006 -0.0007 -0.0004 -0.0008 -0.0001 0.0005 0.0005 0.0080 102. H10 (px) 0.0001 0.0000 0.0001 -0.0000 0.0000 0.0001 0.0002 0.0003 103. H10 (py) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0002 0.0003 104. H10 (pz) 0.0000 0.0000 0.0001 -0.0000 -0.0001 -0.0000 -0.0001 -0.0006 105. H11 (S) 0.0005 -0.0010 0.0006 0.0008 -0.0033 0.0069 0.0149 -0.0417 106. H11 (S) -0.0001 -0.0005 0.0004 0.0005 -0.0024 0.0031 0.0056 -0.0419 107. H11 (px) 0.0000 0.0001 -0.0000 -0.0000 0.0004 -0.0001 0.0001 0.0016 108. H11 (py) 0.0000 -0.0000 0.0000 0.0000 -0.0001 0.0003 0.0002 0.0004 109. H11 (pz) -0.0001 -0.0001 0.0000 -0.0001 -0.0002 0.0001 -0.0005 0.0001 110. H12 (S) -0.0017 -0.0033 -0.0012 0.0078 0.0013 -0.0020 -0.0029 0.0149 111. H12 (S) 0.0000 -0.0011 -0.0014 0.0027 -0.0001 0.0021 0.0073 0.0238 112. H12 (px) -0.0003 0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0008 113. H12 (py) -0.0003 -0.0002 0.0002 0.0003 0.0001 -0.0002 -0.0008 -0.0007 114. H12 (pz) -0.0001 -0.0000 -0.0001 -0.0001 0.0001 -0.0001 -0.0000 0.0012 115. H13 (S) 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0011 0.0065 -0.0018 116. H13 (S) 0.0001 -0.0002 0.0001 0.0002 0.0011 -0.0040 -0.0020 -0.0158 117. H13 (px) -0.0000 -0.0000 0.0000 0.0000 -0.0001 0.0003 0.0005 0.0006 118. H13 (py) 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0006 -0.0006 119. H13 (pz) 0.0000 0.0000 -0.0000 0.0000 0.0002 -0.0003 -0.0006 -0.0000 120. H14 (S) -0.0003 0.0003 -0.0005 -0.0000 0.0000 0.0006 -0.0007 -0.0003 121. H14 (S) -0.0003 -0.0004 -0.0002 -0.0005 0.0007 -0.0007 -0.0033 0.0022 122. H14 (px) 0.0001 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0002 123. H14 (py) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 0.0002 0.0004 124. H14 (pz) 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0002 0.0003 125. H15 (S) -0.0000 0.0005 0.0003 -0.0002 -0.0009 0.0013 0.0001 -0.0019 126. H15 (S) 0.0002 0.0002 0.0001 -0.0006 -0.0017 0.0038 0.0054 0.0125 127. H15 (px) 0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0001 -0.0001 -0.0000 128. H15 (py) 0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0001 0.0000 129. H15 (pz) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0002 -0.0001 -0.0008 130. H16 (S) 0.0004 0.0001 0.0003 -0.0003 0.0012 -0.0019 -0.0081 0.0030 131. H16 (S) 0.0001 -0.0005 -0.0000 -0.0002 -0.0021 0.0013 -0.0021 -0.0042 132. H16 (px) -0.0000 -0.0000 -0.0000 -0.0000 0.0002 -0.0004 -0.0003 -0.0006 133. H16 (py) 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0002 0.0003 -0.0002 134. H16 (pz) 0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0001 -0.0004 -0.0008 135. O17 (S) 0.0013 0.0009 -0.0014 -0.0027 -0.0026 0.0034 0.0074 -0.0154 136. O17 (S) -0.0019 -0.0023 0.0032 0.0057 0.0057 -0.0098 -0.0158 0.0320 137. O17 (S) -0.0010 -0.0042 0.0042 0.0058 0.0015 0.0029 -0.0041 0.0723 138. O17 (px) 0.0115 0.0016 -0.0072 0.0162 0.0105 -0.0208 -0.0257 0.0112 139. O17 (py) -0.0020 0.0067 -0.0167 -0.0033 0.0000 -0.0040 0.0298 0.0503 140. O17 (pz) -0.0067 0.0191 0.0025 0.0032 -0.0065 0.0107 0.0325 -0.0818 141. O17 (px) 0.0060 0.0019 -0.0024 0.0087 0.0043 -0.0107 -0.0151 -0.0137 142. O17 (py) -0.0024 0.0045 -0.0095 -0.0037 -0.0039 0.0084 0.0312 0.0370 143. O17 (pz) -0.0040 0.0127 0.0011 0.0029 -0.0042 0.0094 0.0246 -0.0627 144. O17 (d5) -0.0000 0.0001 0.0002 0.0001 0.0003 -0.0004 -0.0004 -0.0008 145. O17 (d2) 0.0005 -0.0001 -0.0002 0.0002 0.0006 -0.0011 -0.0010 0.0046 146. O17 (d3) -0.0001 0.0007 -0.0001 -0.0000 0.0004 -0.0004 0.0011 0.0036 147. O17 (d4) -0.0002 -0.0001 0.0008 -0.0001 -0.0008 0.0012 -0.0002 -0.0029 148. O17 (d1) 0.0002 -0.0000 -0.0001 0.0008 -0.0006 0.0007 -0.0005 -0.0031 149. O18 (S) 0.0006 0.0004 -0.0008 -0.0006 2.0880 -0.1680 -0.2495 -0.0350 150. O18 (S) -0.0011 -0.0004 0.0012 0.0007 -0.1680 0.4555 0.4648 0.0773 151. O18 (S) -0.0010 0.0011 -0.0002 -0.0005 -0.2495 0.4648 0.5029 0.1723 152. O18 (px) 0.0046 0.0036 -0.0029 -0.0031 -0.0350 0.0773 0.1723 0.5840 153. O18 (py) 0.0023 -0.0011 -0.0036 -0.0010 -0.0016 0.0032 0.0092 0.0230 154. O18 (pz) 0.0024 0.0008 0.0048 0.0009 0.0201 -0.0440 -0.1010 -0.0018 155. O18 (px) 0.0029 0.0014 -0.0016 -0.0015 -0.0350 0.0929 0.1436 0.3392 156. O18 (py) 0.0019 -0.0009 -0.0024 -0.0001 -0.0030 0.0069 0.0120 0.0219 157. O18 (pz) 0.0016 0.0000 0.0025 -0.0001 0.0200 -0.0529 -0.0840 0.0228 158. O18 (d5) 0.0002 0.0002 0.0001 0.0000 -0.0004 0.0009 0.0016 0.0135 159. O18 (d2) -0.0000 0.0000 -0.0003 -0.0002 0.0001 -0.0001 0.0046 0.0134 160. O18 (d3) 0.0000 -0.0001 0.0000 -0.0001 0.0006 -0.0012 -0.0013 0.0001 161. O18 (d4) -0.0002 -0.0002 0.0000 0.0001 -0.0009 0.0018 -0.0019 -0.0228 162. O18 (d1) -0.0001 0.0001 0.0000 0.0001 0.0002 -0.0003 -0.0004 -0.0003 AO 153 154 155 156 157 158 159 160 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0080 -0.0477 0.0459 0.0128 -0.0236 0.0009 0.0057 0.0003 2. C 1 (S) -0.0288 0.1117 -0.1000 -0.0304 0.0516 -0.0015 -0.0107 -0.0008 3. C 1 (S) -0.0170 0.0235 -0.0389 -0.0205 0.0055 -0.0008 -0.0039 0.0000 4. C 1 (px) -0.0235 0.3138 -0.1013 -0.0105 0.1761 0.0047 -0.0188 -0.0009 5. C 1 (py) 0.1483 -0.0537 -0.0149 0.0789 -0.0374 -0.0015 0.0008 0.0068 6. C 1 (pz) -0.0570 0.1328 0.1729 -0.0419 0.0873 0.0132 0.0005 -0.0007 7. C 1 (px) 0.0102 0.0562 0.0683 0.0115 0.0353 0.0044 -0.0002 -0.0002 8. C 1 (py) 0.1700 0.0159 -0.0228 0.1079 0.0100 -0.0011 -0.0011 0.0032 9. C 1 (pz) -0.0080 0.1522 0.0182 -0.0063 0.0922 0.0058 -0.0058 -0.0007 10. C 1 (d5) -0.0079 -0.0347 -0.0152 -0.0059 -0.0232 -0.0013 0.0008 0.0001 11. C 1 (d2) 0.0059 0.0207 0.0143 0.0044 0.0166 0.0009 0.0001 0.0001 12. C 1 (d3) -0.0407 -0.0008 0.0031 -0.0278 0.0004 0.0000 0.0001 -0.0005 13. C 1 (d4) -0.0018 0.0312 0.0031 -0.0021 0.0190 0.0007 -0.0012 -0.0001 14. C 1 (d1) 0.0704 0.0071 0.0045 0.0480 0.0061 -0.0001 0.0002 0.0008 15. C 2 (S) 0.0235 0.0142 -0.0033 0.0169 0.0092 -0.0003 -0.0003 -0.0003 16. C 2 (S) -0.0447 -0.0263 0.0071 -0.0362 -0.0187 0.0002 0.0007 0.0004 17. C 2 (S) -0.2059 -0.1105 0.0424 -0.1427 -0.0702 -0.0002 0.0050 -0.0016 18. C 2 (px) -0.0498 -0.0429 0.0056 -0.0452 -0.0327 0.0000 0.0005 0.0004 19. C 2 (py) 0.0413 0.0442 -0.0158 0.0386 0.0348 -0.0014 -0.0011 -0.0012 20. C 2 (pz) 0.0653 0.0094 -0.0270 0.0557 0.0031 -0.0001 -0.0008 -0.0008 21. C 2 (px) -0.0626 -0.0125 -0.0115 -0.0464 -0.0107 -0.0002 -0.0006 -0.0003 22. C 2 (py) 0.0396 0.0494 -0.0438 0.0303 0.0319 -0.0012 -0.0029 -0.0004 23. C 2 (pz) 0.0521 0.0288 -0.0170 0.0391 0.0179 0.0000 -0.0013 -0.0002 24. C 2 (d5) 0.0042 -0.0080 -0.0052 0.0030 -0.0052 -0.0004 0.0002 0.0001 25. C 2 (d2) -0.0032 -0.0008 0.0029 -0.0015 0.0002 0.0001 0.0002 -0.0001 26. C 2 (d3) 0.0041 -0.0038 0.0000 0.0016 -0.0026 -0.0002 0.0001 0.0002 27. C 2 (d4) -0.0016 0.0040 -0.0032 -0.0008 0.0026 -0.0001 -0.0002 -0.0000 28. C 2 (d1) -0.0012 -0.0096 0.0001 -0.0005 -0.0052 -0.0003 0.0005 -0.0001 29. C 3 (S) 0.0093 -0.0015 0.0050 0.0076 -0.0008 0.0001 0.0004 0.0001 30. C 3 (S) -0.0271 0.0070 -0.0183 -0.0208 0.0035 -0.0003 -0.0010 -0.0005 31. C 3 (S) -0.0254 0.0083 -0.0041 -0.0187 0.0052 0.0002 -0.0003 -0.0005 32. C 3 (px) -0.0553 0.0125 -0.0278 -0.0481 0.0086 -0.0004 -0.0009 -0.0009 33. C 3 (py) -0.0049 0.0021 -0.0093 -0.0032 -0.0001 -0.0000 -0.0003 -0.0000 34. C 3 (pz) 0.0243 0.0040 0.0194 0.0221 0.0108 0.0001 0.0004 0.0006 35. C 3 (px) -0.0025 -0.0272 -0.0139 -0.0044 -0.0193 -0.0007 0.0005 0.0001 36. C 3 (py) -0.0102 -0.0086 0.0078 -0.0070 -0.0049 0.0003 0.0009 -0.0002 37. C 3 (pz) 0.0147 -0.0154 0.0018 0.0118 -0.0071 -0.0006 0.0006 0.0001 38. C 3 (d5) -0.0031 0.0060 0.0023 -0.0019 0.0048 0.0001 -0.0001 0.0001 39. C 3 (d2) 0.0026 -0.0059 -0.0011 0.0029 -0.0046 -0.0001 0.0001 -0.0000 40. C 3 (d3) -0.0025 -0.0007 -0.0007 -0.0016 -0.0006 0.0000 -0.0001 0.0001 41. C 3 (d4) 0.0007 -0.0029 -0.0043 -0.0003 -0.0028 -0.0001 -0.0000 -0.0000 42. C 3 (d1) 0.0032 0.0013 0.0039 0.0018 0.0018 0.0001 0.0002 -0.0001 43. C 4 (S) -0.0014 -0.0108 -0.0004 -0.0035 -0.0075 -0.0003 0.0003 0.0000 44. C 4 (S) 0.0050 0.0228 0.0025 0.0069 0.0153 0.0005 -0.0005 -0.0001 45. C 4 (S) 0.0159 0.0667 -0.0093 0.0150 0.0427 0.0012 -0.0028 -0.0000 46. C 4 (px) 0.0108 0.0480 0.0063 0.0137 0.0355 0.0006 -0.0009 -0.0003 47. C 4 (py) -0.0022 -0.0290 -0.0041 -0.0024 -0.0224 -0.0002 0.0005 0.0002 48. C 4 (pz) 0.0034 0.0098 0.0053 0.0008 0.0063 0.0001 -0.0001 0.0002 49. C 4 (px) 0.0075 0.0300 0.0068 0.0083 0.0216 0.0006 -0.0006 -0.0002 50. C 4 (py) -0.0059 -0.0328 0.0146 -0.0053 -0.0217 0.0000 0.0016 0.0001 51. C 4 (pz) 0.0043 0.0147 0.0020 0.0025 0.0094 0.0003 -0.0005 0.0002 52. C 4 (d5) 0.0034 0.0005 -0.0009 0.0025 0.0002 -0.0000 -0.0000 0.0000 53. C 4 (d2) 0.0053 0.0021 -0.0011 0.0043 0.0015 -0.0000 -0.0000 0.0000 54. C 4 (d3) -0.0017 -0.0004 0.0007 -0.0014 -0.0001 -0.0000 0.0000 -0.0000 55. C 4 (d4) -0.0004 0.0003 0.0005 -0.0004 0.0004 -0.0000 0.0000 0.0000 56. C 4 (d1) 0.0033 0.0004 -0.0012 0.0026 0.0002 -0.0000 -0.0001 -0.0000 57. C 5 (S) -0.0031 0.0053 0.0029 -0.0024 0.0051 0.0001 0.0000 -0.0000 58. C 5 (S) 0.0044 -0.0146 -0.0067 0.0039 -0.0133 -0.0002 0.0001 0.0000 59. C 5 (S) 0.0296 -0.0343 -0.0338 0.0229 -0.0303 -0.0012 -0.0007 0.0005 60. C 5 (px) 0.0124 -0.0216 -0.0103 0.0123 -0.0200 -0.0002 -0.0001 0.0001 61. C 5 (py) -0.0052 0.0080 0.0033 -0.0037 0.0078 0.0001 -0.0001 0.0000 62. C 5 (pz) 0.0030 -0.0074 -0.0021 0.0031 -0.0073 0.0000 0.0001 -0.0000 63. C 5 (px) 0.0122 -0.0066 -0.0062 0.0106 -0.0074 -0.0001 -0.0004 0.0003 64. C 5 (py) -0.0157 0.0251 -0.0019 -0.0108 0.0175 0.0003 -0.0010 -0.0000 65. C 5 (pz) 0.0122 -0.0222 -0.0058 0.0090 -0.0173 -0.0004 0.0004 0.0002 66. C 5 (d5) 0.0012 -0.0002 0.0013 0.0010 0.0002 0.0000 0.0001 0.0000 67. C 5 (d2) 0.0013 -0.0011 -0.0005 0.0011 -0.0009 -0.0000 0.0000 0.0000 68. C 5 (d3) -0.0015 0.0002 -0.0012 -0.0012 0.0001 -0.0000 -0.0000 -0.0000 69. C 5 (d4) -0.0024 0.0011 -0.0007 -0.0019 0.0007 0.0000 -0.0001 -0.0000 70. C 5 (d1) 0.0008 0.0010 -0.0003 0.0007 0.0008 0.0000 -0.0001 0.0000 71. C 6 (S) -0.0025 -0.0030 -0.0004 -0.0025 -0.0014 -0.0001 0.0001 0.0000 72. C 6 (S) 0.0073 0.0054 -0.0040 0.0063 0.0026 0.0000 -0.0005 -0.0000 73. C 6 (S) 0.0123 -0.0038 0.0282 0.0092 -0.0005 0.0010 0.0014 -0.0003 74. C 6 (px) -0.0012 0.0102 0.0049 -0.0001 0.0082 0.0005 -0.0002 -0.0002 75. C 6 (py) -0.0005 0.0015 -0.0054 -0.0009 0.0003 -0.0002 -0.0001 -0.0001 76. C 6 (pz) 0.0092 -0.0049 -0.0089 0.0075 -0.0032 -0.0005 -0.0001 0.0000 77. C 6 (px) -0.0025 0.0196 0.0153 -0.0014 0.0150 0.0009 -0.0001 -0.0002 78. C 6 (py) -0.0035 0.0003 -0.0147 -0.0024 -0.0016 -0.0004 -0.0006 -0.0001 79. C 6 (pz) 0.0003 -0.0160 0.0067 0.0000 -0.0086 -0.0004 0.0011 -0.0001 80. C 6 (d5) -0.0001 0.0002 0.0004 -0.0001 0.0000 0.0000 -0.0000 0.0000 81. C 6 (d2) 0.0002 0.0006 -0.0003 0.0004 0.0004 -0.0000 -0.0000 -0.0000 82. C 6 (d3) -0.0011 -0.0001 0.0003 -0.0009 0.0000 0.0000 -0.0000 0.0000 83. C 6 (d4) -0.0005 0.0027 0.0011 -0.0003 0.0022 0.0000 -0.0000 -0.0000 84. C 6 (d1) 0.0002 0.0003 -0.0005 0.0003 0.0002 0.0000 -0.0000 0.0000 85. H 7 (S) -0.0340 -0.0209 0.0052 -0.0265 -0.0124 -0.0008 0.0007 -0.0005 86. H 7 (S) 0.0508 -0.0034 0.0301 0.0347 0.0010 0.0005 0.0014 0.0004 87. H 7 (px) 0.0039 0.0013 0.0006 0.0027 0.0009 0.0001 -0.0000 0.0001 88. H 7 (py) -0.0028 -0.0000 -0.0011 -0.0014 0.0002 -0.0001 0.0000 -0.0001 89. H 7 (pz) -0.0026 -0.0011 -0.0012 -0.0015 -0.0009 -0.0000 0.0000 -0.0001 90. H 8 (S) -0.0126 -0.0181 0.0041 -0.0126 -0.0141 -0.0001 0.0005 0.0003 91. H 8 (S) -0.0212 -0.0179 0.0044 -0.0177 -0.0125 -0.0002 0.0006 0.0000 92. H 8 (px) 0.0012 0.0013 -0.0001 0.0010 0.0008 0.0000 -0.0000 0.0000 93. H 8 (py) -0.0000 -0.0004 -0.0008 0.0000 -0.0004 -0.0000 -0.0000 -0.0000 94. H 8 (pz) -0.0000 0.0011 0.0002 0.0000 0.0008 0.0000 -0.0000 -0.0000 95. H 9 (S) -0.0071 0.0215 0.0081 -0.0020 0.0211 0.0002 -0.0005 0.0004 96. H 9 (S) -0.0007 0.0268 0.0101 0.0011 0.0214 0.0005 -0.0007 0.0005 97. H 9 (px) -0.0024 0.0007 -0.0014 -0.0019 0.0004 -0.0000 -0.0001 -0.0000 98. H 9 (py) 0.0000 -0.0001 -0.0016 0.0000 -0.0004 -0.0000 -0.0001 0.0000 99. H 9 (pz) 0.0002 -0.0005 0.0006 0.0001 -0.0005 0.0000 0.0000 -0.0000 100. H10 (S) -0.0136 0.0106 0.0044 -0.0119 0.0087 0.0002 0.0001 -0.0002 101. H10 (S) -0.0127 0.0190 0.0077 -0.0106 0.0146 0.0005 -0.0002 -0.0001 102. H10 (px) 0.0007 -0.0005 0.0001 0.0005 -0.0005 0.0000 0.0000 0.0000 103. H10 (py) -0.0001 -0.0003 0.0002 -0.0001 -0.0001 -0.0000 0.0000 -0.0000 104. H10 (pz) 0.0001 -0.0007 -0.0005 0.0002 -0.0006 -0.0000 -0.0000 0.0000 105. H11 (S) 0.0448 -0.0255 -0.0272 0.0358 -0.0206 -0.0006 0.0001 0.0002 106. H11 (S) 0.0504 -0.0248 -0.0266 0.0374 -0.0180 -0.0013 0.0002 0.0005 107. H11 (px) -0.0025 -0.0037 0.0007 -0.0020 -0.0025 -0.0000 0.0001 -0.0000 108. H11 (py) 0.0036 0.0026 0.0003 0.0028 0.0018 0.0000 -0.0001 0.0000 109. H11 (pz) 0.0005 0.0031 0.0003 0.0004 0.0023 -0.0000 -0.0001 -0.0000 110. H12 (S) 0.0105 0.0030 0.0117 0.0082 0.0048 0.0001 0.0003 -0.0002 111. H12 (S) 0.0139 -0.0032 0.0148 0.0101 0.0001 0.0003 0.0008 -0.0000 112. H12 (px) -0.0030 0.0006 -0.0005 -0.0023 0.0005 -0.0000 -0.0000 -0.0001 113. H12 (py) -0.0000 0.0001 -0.0003 0.0001 0.0001 -0.0000 -0.0000 0.0000 114. H12 (pz) 0.0008 0.0010 0.0009 0.0007 0.0009 0.0000 -0.0000 0.0000 115. H13 (S) 0.0037 -0.0085 -0.0036 0.0053 -0.0076 0.0002 0.0001 0.0001 116. H13 (S) -0.0008 -0.0088 -0.0105 0.0004 -0.0074 -0.0003 -0.0002 0.0000 117. H13 (px) 0.0002 0.0019 0.0004 0.0003 0.0014 0.0000 -0.0000 -0.0000 118. H13 (py) -0.0000 -0.0004 -0.0002 -0.0002 -0.0003 -0.0000 -0.0000 0.0000 119. H13 (pz) -0.0002 0.0001 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 120. H14 (S) 0.0012 -0.0009 -0.0015 0.0000 -0.0004 -0.0001 0.0000 0.0000 121. H14 (S) -0.0050 0.0066 0.0018 -0.0037 0.0054 0.0001 -0.0002 0.0001 122. H14 (px) -0.0001 -0.0013 -0.0003 -0.0000 -0.0010 -0.0000 0.0000 -0.0000 123. H14 (py) -0.0001 -0.0003 0.0002 -0.0001 -0.0002 0.0000 0.0000 0.0000 124. H14 (pz) -0.0003 0.0003 0.0002 -0.0003 0.0001 0.0000 -0.0000 -0.0000 125. H15 (S) 0.0015 -0.0002 -0.0033 0.0009 -0.0017 -0.0002 -0.0000 0.0001 126. H15 (S) -0.0000 0.0060 0.0068 0.0001 0.0043 0.0002 0.0002 0.0000 127. H15 (px) 0.0002 -0.0001 -0.0000 0.0001 -0.0001 0.0000 -0.0000 0.0000 128. H15 (py) -0.0001 0.0000 -0.0000 -0.0001 0.0001 -0.0000 0.0000 -0.0000 129. H15 (pz) 0.0007 0.0002 -0.0006 0.0005 0.0000 -0.0000 -0.0000 0.0000 130. H16 (S) -0.0076 0.0055 0.0074 -0.0058 0.0043 0.0004 -0.0001 -0.0002 131. H16 (S) -0.0031 -0.0167 0.0001 -0.0032 -0.0104 -0.0005 0.0006 0.0001 132. H16 (px) -0.0001 -0.0004 -0.0004 -0.0002 -0.0002 -0.0000 0.0000 0.0000 133. H16 (py) 0.0003 -0.0008 -0.0002 0.0002 -0.0007 -0.0000 0.0000 -0.0000 134. H16 (pz) 0.0004 0.0001 -0.0003 0.0004 0.0001 -0.0000 -0.0000 -0.0000 135. O17 (S) -0.0310 -0.0022 -0.0081 -0.0216 -0.0024 0.0001 -0.0002 0.0001 136. O17 (S) 0.0620 0.0001 0.0187 0.0476 0.0030 -0.0001 0.0007 0.0001 137. O17 (S) 0.1825 0.0395 0.0458 0.1314 0.0314 0.0012 0.0004 0.0022 138. O17 (px) 0.0816 -0.0653 0.0051 0.0762 -0.0507 -0.0003 0.0009 -0.0001 139. O17 (py) 0.0560 0.0500 0.0296 0.0352 0.0460 -0.0004 0.0017 -0.0029 140. O17 (pz) 0.0280 -0.1012 -0.0727 0.0149 -0.0894 -0.0007 0.0000 -0.0016 141. O17 (px) 0.0855 -0.0431 -0.0110 0.0690 -0.0355 -0.0005 0.0001 0.0007 142. O17 (py) 0.0585 0.0546 0.0222 0.0368 0.0442 0.0003 0.0005 -0.0015 143. O17 (pz) 0.0197 -0.0943 -0.0538 0.0117 -0.0772 -0.0014 0.0008 -0.0012 144. O17 (d5) 0.0024 -0.0030 -0.0009 0.0017 -0.0023 0.0000 0.0000 0.0001 145. O17 (d2) 0.0023 0.0024 0.0029 0.0019 0.0016 0.0002 -0.0000 0.0000 146. O17 (d3) -0.0011 0.0008 0.0014 -0.0009 0.0000 0.0002 0.0000 -0.0001 147. O17 (d4) -0.0036 0.0048 -0.0016 -0.0024 0.0025 0.0001 -0.0003 0.0000 148. O17 (d1) -0.0010 0.0009 -0.0015 -0.0001 -0.0001 0.0000 -0.0002 -0.0001 149. O18 (S) -0.0016 0.0201 -0.0350 -0.0030 0.0200 -0.0004 0.0001 0.0006 150. O18 (S) 0.0032 -0.0440 0.0929 0.0069 -0.0529 0.0009 -0.0001 -0.0012 151. O18 (S) 0.0092 -0.1010 0.1436 0.0120 -0.0840 0.0016 0.0046 -0.0013 152. O18 (px) 0.0230 -0.0018 0.3392 0.0219 0.0228 0.0135 0.0134 0.0001 153. O18 (py) 0.7666 0.0613 0.0147 0.5149 0.0458 -0.0003 -0.0003 0.0131 154. O18 (pz) 0.0613 0.5882 0.0209 0.0427 0.3702 0.0155 -0.0231 -0.0002 155. O18 (px) 0.0147 0.0209 0.2046 0.0140 0.0244 0.0083 0.0065 -0.0000 156. O18 (py) 0.5149 0.0427 0.0140 0.3482 0.0319 -0.0000 -0.0001 0.0086 157. O18 (pz) 0.0458 0.3702 0.0244 0.0319 0.2375 0.0100 -0.0135 0.0001 158. O18 (d5) -0.0003 0.0155 0.0083 -0.0000 0.0100 0.0008 -0.0003 -0.0000 159. O18 (d2) -0.0003 -0.0231 0.0065 -0.0001 -0.0135 -0.0003 0.0013 0.0000 160. O18 (d3) 0.0131 -0.0002 -0.0000 0.0086 0.0001 -0.0000 0.0000 0.0003 161. O18 (d4) 0.0005 -0.0000 -0.0126 0.0001 -0.0011 -0.0006 -0.0005 0.0000 162. O18 (d1) -0.0223 0.0005 -0.0003 -0.0146 0.0002 0.0001 -0.0001 -0.0005 AO 161 162 ---------- ------- ------- 1. C 1 (S) -0.0051 -0.0003 2. C 1 (S) 0.0098 0.0005 3. C 1 (S) 0.0040 -0.0004 4. C 1 (px) 0.0081 0.0014 5. C 1 (py) 0.0007 -0.0112 6. C 1 (pz) -0.0142 0.0010 7. C 1 (px) -0.0043 0.0002 8. C 1 (py) 0.0020 -0.0055 9. C 1 (pz) -0.0020 0.0010 10. C 1 (d5) 0.0008 -0.0001 11. C 1 (d2) -0.0012 -0.0000 12. C 1 (d3) -0.0002 0.0009 13. C 1 (d4) 0.0004 0.0001 14. C 1 (d1) -0.0000 -0.0014 15. C 2 (S) 0.0003 0.0007 16. C 2 (S) -0.0009 -0.0006 17. C 2 (S) -0.0036 0.0029 18. C 2 (px) -0.0010 0.0004 19. C 2 (py) 0.0015 0.0026 20. C 2 (pz) 0.0011 0.0012 21. C 2 (px) 0.0003 0.0011 22. C 2 (py) 0.0029 0.0009 23. C 2 (pz) 0.0011 0.0003 24. C 2 (d5) 0.0004 -0.0002 25. C 2 (d2) -0.0002 0.0002 26. C 2 (d3) 0.0001 -0.0003 27. C 2 (d4) 0.0002 0.0001 28. C 2 (d1) -0.0001 0.0002 29. C 3 (S) -0.0003 -0.0002 30. C 3 (S) 0.0011 0.0007 31. C 3 (S) 0.0001 0.0006 32. C 3 (px) 0.0015 0.0013 33. C 3 (py) 0.0000 0.0001 34. C 3 (pz) -0.0006 -0.0006 35. C 3 (px) 0.0003 -0.0003 36. C 3 (py) -0.0009 0.0003 37. C 3 (pz) 0.0001 -0.0001 38. C 3 (d5) -0.0000 -0.0000 39. C 3 (d2) -0.0000 0.0000 40. C 3 (d3) 0.0000 -0.0001 41. C 3 (d4) 0.0001 -0.0000 42. C 3 (d1) -0.0001 0.0001 43. C 4 (S) 0.0000 0.0000 44. C 4 (S) -0.0001 0.0000 45. C 4 (S) 0.0006 0.0001 46. C 4 (px) 0.0001 -0.0001 47. C 4 (py) -0.0000 -0.0003 48. C 4 (pz) -0.0001 -0.0003 49. C 4 (px) -0.0002 0.0001 50. C 4 (py) -0.0010 -0.0002 51. C 4 (pz) 0.0000 -0.0003 52. C 4 (d5) 0.0000 -0.0000 53. C 4 (d2) 0.0001 -0.0000 54. C 4 (d3) -0.0000 0.0001 55. C 4 (d4) -0.0000 0.0000 56. C 4 (d1) 0.0001 0.0001 57. C 5 (S) 0.0000 0.0000 58. C 5 (S) -0.0000 -0.0001 59. C 5 (S) 0.0013 -0.0009 60. C 5 (px) -0.0000 -0.0003 61. C 5 (py) 0.0001 0.0000 62. C 5 (pz) -0.0001 -0.0002 63. C 5 (px) 0.0001 -0.0004 64. C 5 (py) 0.0004 0.0002 65. C 5 (pz) 0.0000 -0.0005 66. C 5 (d5) -0.0001 -0.0001 67. C 5 (d2) -0.0000 -0.0000 68. C 5 (d3) 0.0001 0.0001 69. C 5 (d4) 0.0000 0.0001 70. C 5 (d1) 0.0000 -0.0000 71. C 6 (S) 0.0001 -0.0001 72. C 6 (S) 0.0002 0.0001 73. C 6 (S) -0.0018 0.0004 74. C 6 (px) -0.0001 0.0004 75. C 6 (py) 0.0002 0.0003 76. C 6 (pz) 0.0004 0.0002 77. C 6 (px) -0.0007 0.0003 78. C 6 (py) 0.0007 0.0001 79. C 6 (pz) -0.0003 0.0003 80. C 6 (d5) -0.0000 0.0000 81. C 6 (d2) 0.0000 0.0000 82. C 6 (d3) -0.0000 0.0000 83. C 6 (d4) -0.0000 0.0000 84. C 6 (d1) 0.0000 -0.0000 85. H 7 (S) -0.0005 0.0019 86. H 7 (S) -0.0016 -0.0005 87. H 7 (px) -0.0000 -0.0001 88. H 7 (py) 0.0001 0.0002 89. H 7 (pz) 0.0000 0.0002 90. H 8 (S) -0.0003 -0.0001 91. H 8 (S) -0.0003 0.0001 92. H 8 (px) 0.0000 -0.0000 93. H 8 (py) 0.0000 -0.0000 94. H 8 (pz) -0.0000 0.0000 95. H 9 (S) -0.0000 -0.0002 96. H 9 (S) -0.0003 -0.0005 97. H 9 (px) 0.0001 0.0001 98. H 9 (py) 0.0001 -0.0000 99. H 9 (pz) -0.0000 -0.0000 100. H10 (S) -0.0000 0.0003 101. H10 (S) -0.0002 0.0003 102. H10 (px) -0.0000 -0.0000 103. H10 (py) -0.0000 0.0000 104. H10 (pz) 0.0000 -0.0000 105. H11 (S) 0.0010 -0.0006 106. H11 (S) 0.0014 -0.0010 107. H11 (px) -0.0001 0.0000 108. H11 (py) -0.0000 0.0000 109. H11 (pz) 0.0001 0.0000 110. H12 (S) -0.0000 0.0002 111. H12 (S) -0.0006 -0.0000 112. H12 (px) 0.0000 0.0001 113. H12 (py) 0.0000 -0.0000 114. H12 (pz) -0.0000 -0.0000 115. H13 (S) 0.0000 -0.0003 116. H13 (S) 0.0005 -0.0002 117. H13 (px) -0.0000 0.0000 118. H13 (py) 0.0000 -0.0000 119. H13 (pz) -0.0000 -0.0000 120. H14 (S) 0.0000 0.0001 121. H14 (S) -0.0000 0.0000 122. H14 (px) -0.0000 -0.0000 123. H14 (py) -0.0000 -0.0000 124. H14 (pz) -0.0000 0.0000 125. H15 (S) 0.0001 -0.0002 126. H15 (S) -0.0004 -0.0001 127. H15 (px) -0.0000 -0.0000 128. H15 (py) -0.0000 0.0000 129. H15 (pz) 0.0000 -0.0000 130. H16 (S) -0.0002 0.0001 131. H16 (S) 0.0002 -0.0001 132. H16 (px) 0.0000 -0.0000 133. H16 (py) -0.0000 0.0000 134. H16 (pz) 0.0000 0.0000 135. O17 (S) 0.0001 -0.0003 136. O17 (S) -0.0008 0.0001 137. O17 (S) -0.0020 -0.0032 138. O17 (px) -0.0011 0.0000 139. O17 (py) 0.0009 0.0041 140. O17 (pz) 0.0009 0.0010 141. O17 (px) -0.0001 -0.0014 142. O17 (py) 0.0004 0.0019 143. O17 (pz) 0.0010 0.0008 144. O17 (d5) -0.0001 -0.0001 145. O17 (d2) -0.0002 -0.0001 146. O17 (d3) -0.0002 0.0001 147. O17 (d4) 0.0000 0.0000 148. O17 (d1) 0.0001 0.0001 149. O18 (S) -0.0009 0.0002 150. O18 (S) 0.0018 -0.0003 151. O18 (S) -0.0019 -0.0004 152. O18 (px) -0.0228 -0.0003 153. O18 (py) 0.0005 -0.0223 154. O18 (pz) -0.0000 0.0005 155. O18 (px) -0.0126 -0.0003 156. O18 (py) 0.0001 -0.0146 157. O18 (pz) -0.0011 0.0002 158. O18 (d5) -0.0006 0.0001 159. O18 (d2) -0.0005 -0.0001 160. O18 (d3) 0.0000 -0.0005 161. O18 (d4) 0.0010 -0.0000 162. O18 (d1) -0.0000 0.0008 GSVD: LWork= 15884 too small for GESVD, short by 4206 words or 4206 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99927 -10.30662 2 C 1 S Val( 2S) 0.77114 -0.11988 3 C 1 S Ryd( 3S) 0.00863 0.96499 4 C 1 px Val( 2p) 0.73086 0.02116 5 C 1 px Ryd( 3p) 0.01597 0.72701 6 C 1 py Val( 2p) 0.78460 0.00162 7 C 1 py Ryd( 3p) 0.00858 0.67461 8 C 1 pz Val( 2p) 0.78849 -0.05895 9 C 1 pz Ryd( 3p) 0.00824 0.64934 10 C 1 dxy Ryd( 3d) 0.00540 1.88912 11 C 1 dxz Ryd( 3d) 0.00276 1.88289 12 C 1 dyz Ryd( 3d) 0.00306 1.75594 13 C 1 dx2y2 Ryd( 3d) 0.00372 1.91393 14 C 1 dz2 Ryd( 3d) 0.00308 1.73313 15 C 2 S Cor( 1S) 1.99919 -10.18702 16 C 2 S Val( 2S) 1.06763 -0.26585 17 C 2 S Ryd( 3S) 0.00078 1.47766 18 C 2 px Val( 2p) 1.13884 -0.10243 19 C 2 px Ryd( 3p) 0.00269 0.74616 20 C 2 py Val( 2p) 1.15957 -0.11443 21 C 2 py Ryd( 3p) 0.00319 0.74253 22 C 2 pz Val( 2p) 1.19118 -0.11254 23 C 2 pz Ryd( 3p) 0.00252 0.72308 24 C 2 dxy Ryd( 3d) 0.00073 2.00780 25 C 2 dxz Ryd( 3d) 0.00048 1.79023 26 C 2 dyz Ryd( 3d) 0.00067 1.81854 27 C 2 dx2y2 Ryd( 3d) 0.00068 1.82075 28 C 2 dz2 Ryd( 3d) 0.00043 2.01291 29 C 3 S Cor( 1S) 1.99917 -10.24619 30 C 3 S Val( 2S) 1.02193 -0.25412 31 C 3 S Ryd( 3S) 0.00191 1.33825 32 C 3 px Val( 2p) 0.76502 -0.04926 33 C 3 px Ryd( 3p) 0.00482 0.61807 34 C 3 py Val( 2p) 1.20423 -0.11302 35 C 3 py Ryd( 3p) 0.00599 0.89718 36 C 3 pz Val( 2p) 1.06440 -0.08885 37 C 3 pz Ryd( 3p) 0.00168 0.64911 38 C 3 dxy Ryd( 3d) 0.00131 1.77716 39 C 3 dxz Ryd( 3d) 0.00182 1.82382 40 C 3 dyz Ryd( 3d) 0.00071 1.82342 41 C 3 dx2y2 Ryd( 3d) 0.00186 1.95645 42 C 3 dz2 Ryd( 3d) 0.00124 1.93337 43 C 4 S Cor( 1S) 1.99928 -10.18608 44 C 4 S Val( 2S) 1.03448 -0.24838 45 C 4 S Ryd( 3S) 0.00075 1.43035 46 C 4 px Val( 2p) 1.07531 -0.08757 47 C 4 px Ryd( 3p) 0.00225 0.67907 48 C 4 py Val( 2p) 1.16643 -0.09847 49 C 4 py Ryd( 3p) 0.00404 0.71636 50 C 4 pz Val( 2p) 1.15821 -0.09568 51 C 4 pz Ryd( 3p) 0.00373 0.76575 52 C 4 dxy Ryd( 3d) 0.00059 1.82454 53 C 4 dxz Ryd( 3d) 0.00087 1.97984 54 C 4 dyz Ryd( 3d) 0.00063 1.92051 55 C 4 dx2y2 Ryd( 3d) 0.00067 1.91530 56 C 4 dz2 Ryd( 3d) 0.00056 1.81367 57 C 5 S Cor( 1S) 1.99925 -10.18007 58 C 5 S Val( 2S) 1.04242 -0.25178 59 C 5 S Ryd( 3S) 0.00097 1.42420 60 C 5 px Val( 2p) 1.14116 -0.09817 61 C 5 px Ryd( 3p) 0.00242 0.64879 62 C 5 py Val( 2p) 1.09586 -0.09083 63 C 5 py Ryd( 3p) 0.00262 0.67459 64 C 5 pz Val( 2p) 1.17948 -0.09880 65 C 5 pz Ryd( 3p) 0.00388 0.77913 66 C 5 dxy Ryd( 3d) 0.00061 1.84872 67 C 5 dxz Ryd( 3d) 0.00084 2.01191 68 C 5 dyz Ryd( 3d) 0.00075 1.95541 69 C 5 dx2y2 Ryd( 3d) 0.00059 1.90976 70 C 5 dz2 Ryd( 3d) 0.00045 1.76815 71 C 6 S Cor( 1S) 1.99926 -10.17752 72 C 6 S Val( 2S) 1.03178 -0.24245 73 C 6 S Ryd( 3S) 0.00080 1.44734 74 C 6 px Val( 2p) 1.19576 -0.09985 75 C 6 px Ryd( 3p) 0.00477 0.83258 76 C 6 py Val( 2p) 1.06888 -0.08358 77 C 6 py Ryd( 3p) 0.00266 0.69322 78 C 6 pz Val( 2p) 1.14635 -0.09200 79 C 6 pz Ryd( 3p) 0.00197 0.66060 80 C 6 dxy Ryd( 3d) 0.00070 1.94177 81 C 6 dxz Ryd( 3d) 0.00077 2.02991 82 C 6 dyz Ryd( 3d) 0.00074 1.87449 83 C 6 dx2y2 Ryd( 3d) 0.00064 1.83906 84 C 6 dz2 Ryd( 3d) 0.00051 1.83361 85 H 7 S Val( 1S) 0.73384 0.11704 86 H 7 S Ryd( 2S) 0.00241 0.45716 87 H 7 px Ryd( 2p) 0.00052 2.03625 88 H 7 py Ryd( 2p) 0.00044 2.03465 89 H 7 pz Ryd( 2p) 0.00015 1.82108 90 H 8 S Val( 1S) 0.77122 0.08942 91 H 8 S Ryd( 2S) 0.00228 0.46374 92 H 8 px Ryd( 2p) 0.00038 1.95593 93 H 8 py Ryd( 2p) 0.00019 1.86422 94 H 8 pz Ryd( 2p) 0.00056 2.07807 95 H 9 S Val( 1S) 0.80337 0.06088 96 H 9 S Ryd( 2S) 0.00274 0.50146 97 H 9 px Ryd( 2p) 0.00013 1.74941 98 H 9 py Ryd( 2p) 0.00033 1.89692 99 H 9 pz Ryd( 2p) 0.00076 2.20239 100 H 10 S Val( 1S) 0.76746 0.08494 101 H 10 S Ryd( 2S) 0.00220 0.46272 102 H 10 px Ryd( 2p) 0.00059 2.11792 103 H 10 py Ryd( 2p) 0.00017 1.81443 104 H 10 pz Ryd( 2p) 0.00038 1.96979 105 H 11 S Val( 1S) 0.75310 0.08197 106 H 11 S Ryd( 2S) 0.00157 0.49122 107 H 11 px Ryd( 2p) 0.00020 1.84339 108 H 11 py Ryd( 2p) 0.00023 1.83538 109 H 11 pz Ryd( 2p) 0.00079 2.23328 110 H 12 S Val( 1S) 0.76952 0.09656 111 H 12 S Ryd( 2S) 0.00146 0.42128 112 H 12 px Ryd( 2p) 0.00011 1.75703 113 H 12 py Ryd( 2p) 0.00085 2.24346 114 H 12 pz Ryd( 2p) 0.00019 1.82247 115 H 13 S Val( 1S) 0.75642 0.10441 116 H 13 S Ryd( 2S) 0.00187 0.45997 117 H 13 px Ryd( 2p) 0.00017 1.82138 118 H 13 py Ryd( 2p) 0.00067 2.17958 119 H 13 pz Ryd( 2p) 0.00029 1.89778 120 H 14 S Val( 1S) 0.76198 0.09995 121 H 14 S Ryd( 2S) 0.00243 0.46057 122 H 14 px Ryd( 2p) 0.00022 1.87886 123 H 14 py Ryd( 2p) 0.00037 1.95223 124 H 14 pz Ryd( 2p) 0.00052 2.06900 125 H 15 S Val( 1S) 0.75596 0.10503 126 H 15 S Ryd( 2S) 0.00182 0.45714 127 H 15 px Ryd( 2p) 0.00057 2.11685 128 H 15 py Ryd( 2p) 0.00030 1.91182 129 H 15 pz Ryd( 2p) 0.00026 1.87460 130 H 16 S Val( 1S) 0.76424 0.10034 131 H 16 S Ryd( 2S) 0.00230 0.50928 132 H 16 px Ryd( 2p) 0.00039 1.99161 133 H 16 py Ryd( 2p) 0.00016 1.79778 134 H 16 pz Ryd( 2p) 0.00058 2.10934 135 O 17 S Cor( 1S) 1.99971 -19.09328 136 O 17 S Val( 2S) 1.61069 -0.94261 137 O 17 S Ryd( 3S) 0.00141 2.13205 138 O 17 px Val( 2p) 1.51417 -0.36020 139 O 17 px Ryd( 3p) 0.00140 1.49900 140 O 17 py Val( 2p) 1.68577 -0.39752 141 O 17 py Ryd( 3p) 0.00177 1.29560 142 O 17 pz Val( 2p) 1.76500 -0.38302 143 O 17 pz Ryd( 3p) 0.00185 1.28427 144 O 17 dxy Ryd( 3d) 0.00107 3.07912 145 O 17 dxz Ryd( 3d) 0.00067 2.96271 146 O 17 dyz Ryd( 3d) 0.00101 2.84839 147 O 17 dx2y2 Ryd( 3d) 0.00114 3.07346 148 O 17 dz2 Ryd( 3d) 0.00079 2.89247 149 O 18 S Cor( 1S) 1.99977 -18.97346 150 O 18 S Val( 2S) 1.69332 -0.94641 151 O 18 S Ryd( 3S) 0.00095 2.11301 152 O 18 px Val( 2p) 1.57794 -0.34251 153 O 18 px Ryd( 3p) 0.00067 1.13816 154 O 18 py Val( 2p) 1.80743 -0.31056 155 O 18 py Ryd( 3p) 0.00225 1.26275 156 O 18 pz Val( 2p) 1.50204 -0.29457 157 O 18 pz Ryd( 3p) 0.00070 1.17810 158 O 18 dxy Ryd( 3d) 0.00138 3.00901 159 O 18 dxz Ryd( 3d) 0.00138 3.21755 160 O 18 dyz Ryd( 3d) 0.00049 2.83151 161 O 18 dx2y2 Ryd( 3d) 0.00112 3.10619 162 O 18 dz2 Ryd( 3d) 0.00125 2.91016 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.86619 1.99927 3.07509 0.05945 5.13381 C 2 -0.56858 1.99919 4.55722 0.01217 6.56858 C 3 -0.07607 1.99917 4.05558 0.02132 6.07607 C 4 -0.44782 1.99928 4.43444 0.01410 6.44782 C 5 -0.47130 1.99925 4.45892 0.01312 6.47130 C 6 -0.45558 1.99926 4.44277 0.01355 6.45558 H 7 0.26263 0.00000 0.73384 0.00353 0.73737 H 8 0.22537 0.00000 0.77122 0.00340 0.77463 H 9 0.19266 0.00000 0.80337 0.00397 0.80734 H 10 0.22920 0.00000 0.76746 0.00334 0.77080 H 11 0.24410 0.00000 0.75310 0.00280 0.75590 H 12 0.22787 0.00000 0.76952 0.00261 0.77213 H 13 0.24058 0.00000 0.75642 0.00301 0.75942 H 14 0.23447 0.00000 0.76198 0.00355 0.76553 H 15 0.24110 0.00000 0.75596 0.00294 0.75890 H 16 0.23233 0.00000 0.76424 0.00343 0.76767 O 17 -0.58646 1.99971 6.57562 0.01112 8.58646 O 18 -0.59069 1.99977 6.58073 0.01019 8.59069 ======================================================================= * Total * 0.00000 15.99491 45.81748 0.18761 62.00000 Natural Population -------------------------------------------------------- Core 15.99491 ( 99.9682% of 16) Valence 45.81748 ( 99.6032% of 46) Natural Minimal Basis 61.81239 ( 99.6974% of 62) Natural Rydberg Basis 0.18761 ( 0.3026% of 62) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.77)2p( 2.30)3S( 0.01)3p( 0.03)3d( 0.02) C 2 [core]2S( 1.07)2p( 3.49)3p( 0.01) C 3 [core]2S( 1.02)2p( 3.03)3p( 0.01)3d( 0.01) C 4 [core]2S( 1.03)2p( 3.40)3p( 0.01) C 5 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 6 [core]2S( 1.03)2p( 3.41)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.77) H 9 1S( 0.80) H 10 1S( 0.77) H 11 1S( 0.75) H 12 1S( 0.77) H 13 1S( 0.76) H 14 1S( 0.76) H 15 1S( 0.76) H 16 1S( 0.76) O 17 [core]2S( 1.61)2p( 4.96)3p( 0.01) O 18 [core]2S( 1.69)2p( 4.89)3d( 0.01) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0000 0.9906 0.0103 0.0104 0.0042 0.0043 0.0049 0.0053 0.0020 2. C 0.9906 0.0000 0.0044 0.9996 0.0010 0.0068 0.9008 0.0023 0.0018 3. C 0.0103 0.0044 0.0000 0.0020 1.0164 0.0081 0.0012 0.0001 0.9238 4. C 0.0104 0.9996 0.0020 0.0000 0.0096 1.0191 0.0031 0.9174 0.0006 5. C 0.0042 0.0010 1.0164 0.0096 0.0000 1.0144 0.0001 0.0009 0.0031 6. C 0.0043 0.0068 0.0081 1.0191 1.0144 0.0000 0.0051 0.0037 0.0005 7. H 0.0049 0.9008 0.0012 0.0031 0.0001 0.0051 0.0000 0.0009 0.0002 8. H 0.0053 0.0023 0.0001 0.9174 0.0009 0.0037 0.0009 0.0000 0.0001 9. H 0.0020 0.0018 0.9238 0.0006 0.0031 0.0005 0.0002 0.0001 0.0000 10. H 0.0008 0.0000 0.0051 0.0003 0.9108 0.0043 0.0000 0.0004 0.0012 11. H 0.0052 0.9006 0.0004 0.0033 0.0002 0.0021 0.0009 0.0037 0.0012 12. H 0.0068 0.0004 0.9179 0.0001 0.0021 0.0099 0.0000 0.0001 0.0010 13. H 0.0022 0.0028 0.0002 0.9125 0.0109 0.0025 0.0044 0.0008 0.0002 14. H 0.0001 0.0002 0.0035 0.0108 0.9123 0.0022 0.0002 0.0001 0.0126 15. H 0.0002 0.0115 0.0105 0.0024 0.0022 0.9105 0.0002 0.0009 0.0000 16. H 0.0016 0.0013 0.0006 0.0029 0.0030 0.9078 0.0001 0.0153 0.0000 17. O 0.9900 0.0223 0.8728 0.0030 0.0193 0.0037 0.0085 0.0002 0.0181 18. O 1.7807 0.0468 0.0185 0.0142 0.0035 0.0020 0.0043 0.0010 0.0015 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0008 0.0052 0.0068 0.0022 0.0001 0.0002 0.0016 0.9900 1.7807 2. C 0.0000 0.9006 0.0004 0.0028 0.0002 0.0115 0.0013 0.0223 0.0468 3. C 0.0051 0.0004 0.9179 0.0002 0.0035 0.0105 0.0006 0.8728 0.0185 4. C 0.0003 0.0033 0.0001 0.9125 0.0108 0.0024 0.0029 0.0030 0.0142 5. C 0.9108 0.0002 0.0021 0.0109 0.9123 0.0022 0.0030 0.0193 0.0035 6. C 0.0043 0.0021 0.0099 0.0025 0.0022 0.9105 0.9078 0.0037 0.0020 7. H 0.0000 0.0009 0.0000 0.0044 0.0002 0.0002 0.0001 0.0085 0.0043 8. H 0.0004 0.0037 0.0001 0.0008 0.0001 0.0009 0.0153 0.0002 0.0010 9. H 0.0012 0.0012 0.0010 0.0002 0.0126 0.0000 0.0000 0.0181 0.0015 10. H 0.0000 0.0000 0.0001 0.0000 0.0008 0.0023 0.0128 0.0114 0.0012 11. H 0.0000 0.0000 0.0001 0.0048 0.0000 0.0002 0.0001 0.0035 0.0171 12. H 0.0001 0.0001 0.0000 0.0001 0.0030 0.0003 0.0000 0.0079 0.0012 13. H 0.0000 0.0048 0.0001 0.0000 0.0004 0.0019 0.0010 0.0004 0.0005 14. H 0.0008 0.0000 0.0030 0.0004 0.0000 0.0005 0.0020 0.0005 0.0000 15. H 0.0023 0.0002 0.0003 0.0019 0.0005 0.0000 0.0010 0.0004 0.0001 16. H 0.0128 0.0001 0.0000 0.0010 0.0020 0.0010 0.0000 0.0005 0.0003 17. O 0.0114 0.0035 0.0079 0.0004 0.0005 0.0004 0.0005 0.0000 0.1493 18. O 0.0012 0.0171 0.0012 0.0005 0.0000 0.0001 0.0003 0.1493 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. C 3.8198 2. C 3.8933 3. C 3.7958 4. C 3.9113 5. C 3.9139 6. C 3.9068 7. H 0.9351 8. H 0.9533 9. H 0.9680 10. H 0.9514 11. H 0.9435 12. H 0.9509 13. H 0.9455 14. H 0.9493 15. H 0.9452 16. H 0.9501 17. O 2.1118 18. O 2.0421 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0000 0.8972 0.0043 0.0074 -0.0075 -0.0092 0.0106 0.0045 -0.0085 2. C 0.8972 0.0000 -0.0054 0.8096 -0.0051 -0.0080 0.7491 -0.0058 0.0012 3. C 0.0043 -0.0054 0.0000 -0.0142 0.8553 -0.0064 0.0005 -0.0010 0.7626 4. C 0.0074 0.8096 -0.0142 0.0000 -0.0170 0.8506 0.0002 0.7547 -0.0025 5. C -0.0075 -0.0051 0.8553 -0.0170 0.0000 0.8373 -0.0003 -0.0064 -0.0077 6. C -0.0092 -0.0080 -0.0064 0.8506 0.8373 0.0000 0.0047 -0.0050 -0.0033 7. H 0.0106 0.7491 0.0005 0.0002 -0.0003 0.0047 0.0000 0.0021 0.0003 8. H 0.0045 -0.0058 -0.0010 0.7547 -0.0064 -0.0050 0.0021 0.0000 0.0004 9. H -0.0085 0.0012 0.7626 -0.0025 -0.0077 -0.0033 0.0003 0.0004 0.0000 10. H 0.0004 -0.0001 0.0056 -0.0033 0.7492 -0.0029 -0.0000 0.0021 -0.0063 11. H 0.0124 0.7475 -0.0017 -0.0001 -0.0001 0.0028 -0.0004 -0.0123 0.0033 12. H 0.0050 0.0001 0.7586 -0.0001 -0.0046 0.0068 0.0000 -0.0001 -0.0062 13. H 0.0012 -0.0061 -0.0000 0.7541 0.0072 0.0002 -0.0136 -0.0040 0.0002 14. H -0.0003 -0.0000 -0.0064 0.0072 0.7527 -0.0015 0.0000 0.0001 0.0073 15. H 0.0002 0.0070 0.0069 0.0004 -0.0000 0.7547 -0.0001 -0.0053 -0.0001 16. H 0.0068 -0.0070 -0.0051 -0.0049 -0.0050 0.7523 0.0002 0.0078 0.0001 17. O 0.8622 -0.0358 0.7098 0.0004 -0.0230 -0.0007 0.0035 -0.0001 -0.0183 18. O 1.3296 -0.0250 0.0051 0.0017 0.0001 -0.0004 -0.0012 -0.0001 0.0001 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0004 0.0124 0.0050 0.0012 -0.0003 0.0002 0.0068 0.8622 1.3296 2. C -0.0001 0.7475 0.0001 -0.0061 -0.0000 0.0070 -0.0070 -0.0358 -0.0250 3. C 0.0056 -0.0017 0.7586 -0.0000 -0.0064 0.0069 -0.0051 0.7098 0.0051 4. C -0.0033 -0.0001 -0.0001 0.7541 0.0072 0.0004 -0.0049 0.0004 0.0017 5. C 0.7492 -0.0001 -0.0046 0.0072 0.7527 -0.0000 -0.0050 -0.0230 0.0001 6. C -0.0029 0.0028 0.0068 0.0002 -0.0015 0.7547 0.7523 -0.0007 -0.0004 7. H -0.0000 -0.0004 0.0000 -0.0136 0.0000 -0.0001 0.0002 0.0035 -0.0012 8. H 0.0021 -0.0123 -0.0001 -0.0040 0.0001 -0.0053 0.0078 -0.0001 -0.0001 9. H -0.0063 0.0033 -0.0062 0.0002 0.0073 -0.0001 0.0001 -0.0183 0.0001 10. H 0.0000 0.0001 -0.0018 -0.0000 -0.0024 -0.0088 0.0072 0.0032 -0.0000 11. H 0.0001 0.0000 0.0002 0.0050 0.0000 -0.0002 0.0001 -0.0024 0.0008 12. H -0.0018 0.0002 0.0000 0.0000 -0.0104 -0.0001 -0.0001 -0.0110 -0.0002 13. H -0.0000 0.0050 0.0000 0.0000 -0.0002 -0.0082 -0.0054 -0.0001 0.0001 14. H -0.0024 0.0000 -0.0104 -0.0002 0.0000 -0.0040 -0.0084 0.0005 -0.0000 15. H -0.0088 -0.0002 -0.0001 -0.0082 -0.0040 0.0000 -0.0032 0.0001 -0.0000 16. H 0.0072 0.0001 -0.0001 -0.0054 -0.0084 -0.0032 0.0000 -0.0001 -0.0005 17. O 0.0032 -0.0024 -0.0110 -0.0001 0.0005 0.0001 -0.0001 0.0000 -0.0378 18. O -0.0000 0.0008 -0.0002 0.0001 -0.0000 -0.0000 -0.0005 -0.0378 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. C 3.1163 2. C 3.1133 3. C 3.0684 4. C 3.1442 5. C 3.1249 6. C 3.1719 7. H 0.7555 8. H 0.7316 9. H 0.7226 10. H 0.7420 11. H 0.7550 12. H 0.7361 13. H 0.7304 14. H 0.7343 15. H 0.7393 16. H 0.7350 17. O 1.4505 18. O 1.2723 MO bond order: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0000 0.0083 0.0459 -0.0018 0.0007 -0.0726 0.0425 0.1077 -0.0189 2. C 0.0083 0.0000 -0.1765 0.1992 -0.0056 -0.0106 1.5613 -0.0135 -0.0239 3. C 0.0459 -0.1765 0.0000 -0.0002 0.2752 -0.0430 0.0425 0.0079 1.6006 4. C -0.0018 0.1992 -0.0002 0.0000 -0.1377 -1.7889 0.0197 0.7840 -0.0317 5. C 0.0007 -0.0056 0.2752 -0.1377 0.0000 0.2298 -0.0055 -0.0433 -0.0205 6. C -0.0726 -0.0106 -0.0430 -1.7889 0.2298 0.0000 0.1480 -0.0065 -0.0236 7. H 0.0425 1.5613 0.0425 0.0197 -0.0055 0.1480 0.0000 0.0271 0.0140 8. H 0.1077 -0.0135 0.0079 0.7840 -0.0433 -0.0065 0.0271 0.0000 0.0038 9. H -0.0189 -0.0239 1.6006 -0.0317 -0.0205 -0.0236 0.0140 0.0038 0.0000 10. H 0.0188 0.0054 -0.0426 0.0185 0.3434 0.0074 -0.0090 0.0248 -0.0473 11. H 0.0442 0.9843 -0.0086 0.0214 -0.0163 0.0890 0.0152 -0.0791 0.0231 12. H -0.0699 0.0211 -0.3475 0.0038 0.0057 -0.0283 0.0004 -0.0118 -0.0207 13. H 0.0747 -0.0264 0.0164 0.9592 0.1088 -0.0149 -0.0841 -0.0050 0.0181 14. H -0.0127 -0.0097 0.1138 -0.1169 -0.9209 0.0158 0.0202 0.0104 0.1503 15. H 0.0042 -0.0486 -0.0259 -0.0176 0.0046 -0.0911 -0.0183 -0.0434 -0.0036 16. H -0.0189 0.0420 0.0061 0.0085 0.0108 0.1594 0.0100 0.1618 0.0072 17. O -0.6412 0.0393 0.5469 0.1023 0.0495 0.0892 0.1733 -0.0282 -0.1243 18. O 1.7011 -0.1189 -0.0827 0.1651 -0.0470 0.0175 0.0215 -0.0435 0.0418 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0188 0.0442 -0.0699 0.0747 -0.0127 0.0042 -0.0189 -0.6412 1.7011 2. C 0.0054 0.9843 0.0211 -0.0264 -0.0097 -0.0486 0.0420 0.0393 -0.1189 3. C -0.0426 -0.0086 -0.3475 0.0164 0.1138 -0.0259 0.0061 0.5469 -0.0827 4. C 0.0185 0.0214 0.0038 0.9592 -0.1169 -0.0176 0.0085 0.1023 0.1651 5. C 0.3434 -0.0163 0.0057 0.1088 -0.9209 0.0046 0.0108 0.0495 -0.0470 6. C 0.0074 0.0890 -0.0283 -0.0149 0.0158 -0.0911 0.1594 0.0892 0.0175 7. H -0.0090 0.0152 0.0004 -0.0841 0.0202 -0.0183 0.0100 0.1733 0.0215 8. H 0.0248 -0.0791 -0.0118 -0.0050 0.0104 -0.0434 0.1618 -0.0282 -0.0435 9. H -0.0473 0.0231 -0.0207 0.0181 0.1503 -0.0036 0.0072 -0.1243 0.0418 10. H 0.0000 0.0080 -0.0121 -0.0000 -0.0303 -0.0721 0.1529 -0.0569 0.0103 11. H 0.0080 0.0000 0.0118 0.0789 0.0034 -0.0244 0.0104 -0.0669 -0.0538 12. H -0.0121 0.0118 0.0000 0.0142 -0.0871 -0.0308 -0.0051 -0.0248 0.0776 13. H -0.0000 0.0789 0.0142 0.0000 -0.0315 -0.0639 -0.0442 -0.0239 -0.0148 14. H -0.0303 0.0034 -0.0871 -0.0315 0.0000 -0.0312 -0.0679 0.0035 0.0065 15. H -0.0721 -0.0244 -0.0308 -0.0639 -0.0312 0.0000 -0.0245 -0.0221 0.0110 16. H 0.1529 0.0104 -0.0051 -0.0442 -0.0679 -0.0245 0.0000 -0.0163 0.0078 17. O -0.0569 -0.0669 -0.0248 -0.0239 0.0035 -0.0221 -0.0163 0.0000 0.1516 18. O 0.0103 -0.0538 0.0776 -0.0148 0.0065 0.0110 0.0078 0.1516 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. C 1.2121 2. C 2.4273 3. C 1.9283 4. C 0.1869 5. C -0.1682 6. C -1.3234 7. H 1.9788 8. H 0.8531 9. H 1.5445 10. H 0.3192 11. H 1.0403 12. H -0.5034 13. H 0.9617 14. H -0.9844 15. H -0.4978 16. H 0.4000 17. O 0.1509 18. O 1.8510 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 60.98271 1.01729 8 20 0 3 3 2 0.15 2(2) 1.90 60.58266 1.41734 8 20 0 3 3 2 0.15 3(3) 1.90 60.58266 1.41734 8 20 0 3 3 2 0.15 4(4) 1.90 60.58266 1.41734 8 20 0 3 3 2 0.15 5(5) 1.90 60.58266 1.41734 8 20 0 3 3 2 0.15 6(6) 1.90 60.58266 1.41734 8 20 0 3 3 2 0.15 7(7) 1.90 60.58266 1.41734 8 20 0 3 3 2 0.15 8(8) 1.90 60.58266 1.41734 8 20 0 3 3 2 0.15 9(9) 1.90 60.58266 1.41734 8 20 0 3 3 2 0.15 10(1) 1.80 61.23925 0.76075 8 19 0 4 0 2 0.15 11(2) 1.80 61.23925 0.76075 8 19 0 4 0 2 0.15 12(1) 1.70 61.23925 0.76075 8 19 0 4 0 2 0.15 13(2) 1.70 61.23925 0.76075 8 19 0 4 0 2 0.15 14(1) 1.60 61.23925 0.76075 8 19 0 4 0 2 0.15 15(2) 1.60 61.23925 0.76075 8 19 0 4 0 2 0.15 16(1) 1.50 61.23925 0.76075 8 19 0 4 0 2 0.15 17(2) 1.50 61.23925 0.76075 8 19 0 4 0 2 0.15 18(1) 1.80 61.23925 0.76075 8 19 0 4 0 2 0.15 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99491 ( 99.968% of 16) Valence Lewis 45.24434 ( 98.357% of 46) ================== ============================ Total Lewis 61.23925 ( 98.773% of 62) ----------------------------------------------------- Valence non-Lewis 0.62743 ( 1.012% of 62) Rydberg non-Lewis 0.13332 ( 0.215% of 62) ================== ============================ Total non-Lewis 0.76075 ( 1.227% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98758) BD ( 1) C 1 - C 2 ( 47.67%) 0.6904* C 1 s( 40.21%)p 1.49( 59.73%)d 0.00( 0.06%) 0.0001 0.6329 -0.0385 -0.2787 0.0373 0.6037 0.0041 0.3922 -0.0037 -0.0157 -0.0077 0.0150 -0.0058 -0.0002 ( 52.33%) 0.7234* C 2 s( 25.80%)p 2.87( 74.15%)d 0.00( 0.06%) 0.0002 0.5079 0.0027 0.2748 0.0225 -0.6782 0.0008 -0.4533 0.0048 -0.0112 -0.0043 0.0165 -0.0117 -0.0018 2. (1.99252) BD ( 1) C 1 - O 17 ( 29.78%) 0.5457* C 1 s( 26.80%)p 2.72( 72.86%)d 0.01( 0.34%) -0.0001 0.5176 0.0104 -0.4364 0.0059 -0.7315 -0.0503 -0.0167 -0.0168 0.0480 0.0038 -0.0056 -0.0163 -0.0272 ( 70.22%) 0.8380* O 17 s( 33.51%)p 1.98( 66.42%)d 0.00( 0.07%) -0.0001 0.5789 0.0019 0.4217 0.0103 0.6973 0.0012 0.0018 -0.0046 0.0137 0.0020 0.0053 -0.0180 -0.0127 3. (1.99486) BD ( 1) C 1 - O 18 ( 32.97%) 0.5742* C 1 s( 32.84%)p 2.04( 66.97%)d 0.01( 0.19%) 0.0002 -0.5704 -0.0548 -0.6931 -0.0484 -0.0020 0.0133 0.4308 0.0358 0.0029 0.0321 0.0014 -0.0290 0.0009 ( 67.03%) 0.8187* O 18 s( 44.45%)p 1.25( 55.46%)d 0.00( 0.09%) -0.0000 -0.6665 -0.0177 0.6554 0.0163 0.0199 0.0018 -0.3525 -0.0091 -0.0009 0.0209 0.0020 -0.0207 0.0033 4. (1.99006) BD ( 2) C 1 - O 18 ( 31.69%) 0.5630* C 1 s( 0.02%)p99.99( 99.42%)d29.17( 0.57%) -0.0000 0.0103 0.0094 0.4946 -0.0214 -0.3063 0.0102 0.8089 -0.0289 -0.0190 0.0350 0.0134 0.0335 -0.0525 ( 68.31%) 0.8265* O 18 s( 0.02%)p99.99( 99.82%)d 8.08( 0.16%) -0.0000 0.0139 0.0002 0.4687 0.0040 -0.3049 -0.0025 0.8279 0.0067 0.0103 -0.0189 -0.0064 -0.0161 0.0283 5. (1.97603) BD ( 1) C 2 - C 4 ( 50.95%) 0.7138* C 2 s( 28.57%)p 2.50( 71.40%)d 0.00( 0.04%) 0.0001 0.5344 0.0085 -0.7404 0.0009 0.2901 0.0266 -0.2843 0.0099 -0.0072 0.0119 -0.0006 0.0127 -0.0041 ( 49.05%) 0.7004* C 4 s( 26.95%)p 2.71( 72.99%)d 0.00( 0.05%) 0.0003 0.5191 0.0091 0.7364 0.0122 -0.3284 0.0210 0.2810 0.0155 -0.0144 0.0112 -0.0039 0.0102 -0.0081 6. (1.97537) BD ( 1) C 2 - H 7 ( 63.11%) 0.7944* C 2 s( 23.30%)p 3.29( 76.67%)d 0.00( 0.02%) -0.0002 0.4827 -0.0007 0.6075 -0.0043 0.6295 -0.0092 -0.0331 0.0129 0.0136 -0.0013 -0.0008 0.0025 -0.0069 ( 36.89%) 0.6073* H 7 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0023 -0.0240 -0.0212 0.0019 7. (1.96651) BD ( 1) C 2 - H 11 ( 62.05%) 0.7877* C 2 s( 22.24%)p 3.49( 77.73%)d 0.00( 0.03%) -0.0002 0.4716 -0.0068 -0.0778 0.0176 -0.2419 0.0191 0.8438 0.0067 -0.0002 -0.0024 -0.0123 -0.0035 0.0115 ( 37.95%) 0.6160* H 11 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0019 0.0009 0.0058 -0.0313 8. (1.98718) BD ( 1) C 3 - C 5 ( 49.76%) 0.7054* C 3 s( 30.90%)p 2.23( 69.06%)d 0.00( 0.04%) 0.0002 0.5559 0.0025 -0.5693 -0.0233 0.3847 -0.0215 -0.4663 0.0040 -0.0117 0.0133 -0.0103 0.0032 0.0001 ( 50.24%) 0.7088* C 5 s( 26.97%)p 2.71( 72.98%)d 0.00( 0.05%) 0.0002 0.5192 0.0112 0.6132 -0.0044 -0.3873 -0.0227 0.4509 0.0048 -0.0112 0.0153 -0.0097 0.0067 -0.0021 9. (1.98547) BD ( 1) C 3 - H 9 ( 60.21%) 0.7760* C 3 s( 24.84%)p 3.02( 75.12%)d 0.00( 0.04%) -0.0000 0.4980 -0.0193 0.0863 -0.0069 0.3568 -0.0322 0.7844 0.0109 0.0022 0.0045 0.0124 -0.0046 0.0129 ( 39.79%) 0.6308* H 9 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0048 -0.0016 -0.0109 -0.0297 10. (1.98191) BD ( 1) C 3 - H 12 ( 61.55%) 0.7845* C 3 s( 24.46%)p 3.09( 75.51%)d 0.00( 0.04%) 0.0002 -0.4945 -0.0030 0.1659 -0.0235 0.8476 -0.0159 -0.0908 -0.0047 -0.0047 -0.0014 0.0028 0.0168 0.0070 ( 38.45%) 0.6201* H 12 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0026 -0.0060 -0.0311 0.0039 11. (1.98898) BD ( 1) C 3 - O 17 ( 30.82%) 0.5552* C 3 s( 19.77%)p 4.04( 79.92%)d 0.02( 0.31%) 0.0000 0.4437 0.0281 0.7974 0.0354 0.0600 -0.0349 -0.3963 -0.0162 0.0084 -0.0381 -0.0036 0.0380 -0.0127 ( 69.18%) 0.8317* O 17 s( 30.72%)p 2.25( 69.21%)d 0.00( 0.07%) -0.0002 0.5543 0.0020 -0.7366 -0.0012 -0.0152 -0.0161 0.3860 -0.0013 -0.0095 -0.0191 0.0068 0.0126 -0.0038 12. (1.98456) BD ( 1) C 4 - C 6 ( 50.27%) 0.7090* C 4 s( 28.29%)p 2.53( 71.67%)d 0.00( 0.04%) 0.0002 0.5318 0.0061 -0.3931 -0.0152 -0.5103 0.0214 -0.5486 -0.0128 0.0089 0.0104 0.0142 -0.0037 0.0015 ( 49.73%) 0.7052* C 6 s( 27.68%)p 2.61( 72.28%)d 0.00( 0.04%) 0.0002 0.5261 0.0075 0.3996 -0.0084 0.4873 0.0299 0.5697 -0.0098 0.0097 0.0128 0.0127 -0.0017 0.0049 13. (1.98099) BD ( 1) C 4 - H 8 ( 61.47%) 0.7841* C 4 s( 22.34%)p 3.48( 77.63%)d 0.00( 0.03%) -0.0001 0.4726 -0.0081 -0.5258 0.0028 0.1576 0.0193 0.6889 -0.0069 -0.0020 -0.0146 0.0045 0.0047 0.0073 ( 38.53%) 0.6207* H 8 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0034 0.0188 -0.0073 -0.0238 14. (1.97850) BD ( 1) C 4 - H 13 ( 62.08%) 0.7879* C 4 s( 22.34%)p 3.48( 77.63%)d 0.00( 0.03%) -0.0001 0.4726 -0.0044 0.1593 -0.0120 0.7784 -0.0025 -0.3804 0.0136 0.0050 -0.0031 -0.0120 -0.0110 -0.0027 ( 37.92%) 0.6158* H 13 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0024 -0.0049 -0.0281 0.0127 15. (1.98216) BD ( 1) C 5 - C 6 ( 50.25%) 0.7089* C 5 s( 28.27%)p 2.54( 71.69%)d 0.00( 0.04%) 0.0003 0.5316 0.0071 0.2484 -0.0197 0.7486 0.0018 -0.3068 -0.0181 0.0109 -0.0029 -0.0102 -0.0104 -0.0084 ( 49.75%) 0.7053* C 6 s( 27.64%)p 2.62( 72.32%)d 0.00( 0.05%) 0.0002 0.5256 0.0076 -0.2458 -0.0262 -0.7458 -0.0080 0.3248 -0.0184 0.0088 -0.0026 -0.0137 -0.0131 -0.0047 16. (1.97308) BD ( 1) C 5 - H 10 ( 61.49%) 0.7841* C 5 s( 22.10%)p 3.52( 77.87%)d 0.00( 0.03%) 0.0001 -0.4700 0.0091 0.7067 0.0079 -0.1119 0.0111 -0.5161 0.0160 0.0022 0.0154 -0.0017 -0.0085 -0.0031 ( 38.51%) 0.6206* H 10 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0029 -0.0260 0.0043 0.0170 17. (1.97865) BD ( 1) C 5 - H 14 ( 61.88%) 0.7866* C 5 s( 22.63%)p 3.42( 77.34%)d 0.00( 0.03%) 0.0001 -0.4757 0.0057 0.2490 0.0111 0.5253 -0.0066 0.6597 -0.0133 -0.0043 -0.0054 -0.0141 0.0040 -0.0059 ( 38.12%) 0.6174* H 14 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0034 -0.0094 -0.0185 -0.0234 18. (1.97674) BD ( 1) C 6 - H 15 ( 62.08%) 0.7879* C 6 s( 22.52%)p 3.44( 77.45%)d 0.00( 0.03%) 0.0001 -0.4746 0.0010 0.7015 -0.0171 -0.4291 0.0065 0.3126 0.0091 0.0118 -0.0082 0.0048 -0.0063 0.0052 ( 37.92%) 0.6158* H 15 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0024 -0.0243 0.0153 -0.0123 19. (1.97574) BD ( 1) C 6 - H 16 ( 61.79%) 0.7861* C 6 s( 22.06%)p 3.53( 77.90%)d 0.00( 0.03%) 0.0001 -0.4695 0.0116 -0.5351 0.0202 0.1439 -0.0119 0.6865 0.0143 0.0044 0.0151 -0.0041 -0.0069 -0.0061 ( 38.21%) 0.6181* H 16 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0038 0.0174 -0.0048 -0.0259 20. (1.99927) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0002 0.0000 -0.0001 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 21. (1.99919) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0001 -0.0000 0.0001 -0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 22. (1.99917) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 23. (1.99928) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0002 -0.0000 0.0003 -0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 24. (1.99925) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0003 0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 25. (1.99926) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 26. (1.99971) CR ( 1) O 17 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 27. (1.99977) CR ( 1) O 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 -0.0000 0.0003 -0.0000 0.0001 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 28. (1.95746) LP ( 1) O 17 s( 35.70%)p 1.80( 64.25%)d 0.00( 0.04%) -0.0002 0.5975 0.0014 0.2604 -0.0001 -0.6524 0.0027 -0.3861 0.0004 0.0109 0.0045 -0.0132 0.0108 0.0029 29. (1.80668) LP ( 2) O 17 s( 0.04%)p99.99( 99.90%)d 1.87( 0.07%) -0.0000 0.0187 0.0033 0.4590 -0.0033 -0.2952 0.0001 0.8374 -0.0007 0.0124 0.0004 0.0163 0.0046 0.0153 30. (1.97366) LP ( 1) O 18 s( 55.51%)p 0.80( 44.47%)d 0.00( 0.02%) -0.0005 0.7450 -0.0105 0.5753 -0.0037 0.0030 -0.0024 -0.3371 0.0011 -0.0008 0.0105 -0.0007 -0.0076 0.0025 31. (1.84962) LP ( 2) O 18 s( 0.03%)p99.99( 99.88%)d 3.73( 0.10%) -0.0001 0.0161 0.0012 0.1348 -0.0017 0.9516 -0.0101 0.2739 -0.0024 -0.0256 -0.0056 0.0149 -0.0031 0.0070 32. (0.02076) RY*( 1) C 1 s( 20.24%)p 3.93( 79.58%)d 0.01( 0.18%) 0.0000 -0.0651 0.4451 -0.0400 0.7130 0.0134 -0.1710 0.0294 -0.5055 0.0076 0.0246 -0.0031 -0.0321 0.0109 33. (0.01279) RY*( 2) C 1 s( 0.26%)p99.99( 54.57%)d99.99( 45.17%) -0.0000 -0.0175 0.0481 0.0183 -0.2790 0.0668 -0.6700 0.0124 -0.1183 0.5632 0.0500 -0.3114 0.1018 -0.1571 34. (0.00638) RY*( 3) C 1 s( 0.17%)p18.06( 3.08%)d99.99( 96.75%) -0.0000 0.0011 0.0413 -0.0368 -0.0742 0.0264 0.0799 -0.0583 -0.1158 -0.0111 0.5295 0.4257 0.5209 -0.4842 35. (0.00363) RY*( 4) C 1 s( 1.27%)p28.75( 36.64%)d48.71( 62.08%) 0.0000 -0.0047 0.1128 -0.0235 -0.2321 -0.0075 -0.5539 0.0052 -0.0718 -0.6024 -0.2411 0.2761 0.2565 0.2404 36. (0.00301) RY*( 5) C 1 s( 24.64%)p 2.15( 52.94%)d 0.91( 22.42%) -0.0000 0.0166 0.4961 -0.0490 -0.4713 0.0207 0.3990 -0.0008 -0.3812 -0.1243 -0.2047 -0.3660 0.1324 -0.1239 37. (0.00230) RY*( 6) C 1 s( 11.51%)p 2.88( 33.10%)d 4.81( 55.39%) 0.0000 -0.0025 0.3393 -0.0226 0.2100 -0.0089 0.1012 0.0363 0.5242 0.2474 -0.2207 -0.0642 0.6165 0.2446 38. (0.00102) RY*( 7) C 1 s( 37.27%)p 0.34( 12.50%)d 1.35( 50.22%) -0.0000 0.0141 0.6104 0.0082 -0.2334 0.0250 -0.0395 0.0158 0.2608 0.1844 0.1683 0.4558 -0.4735 0.0890 39. (0.00023) RY*( 8) C 1 s( 3.04%)p 8.31( 25.30%)d23.54( 71.66%) -0.0000 -0.0098 0.1742 -0.0057 0.1717 0.0110 -0.1719 -0.0077 0.4402 -0.3379 -0.1439 -0.2582 -0.1658 -0.6982 40. (0.00005) RY*( 9) C 1 s( 1.72%)p 1.92( 3.30%)d55.33( 94.98%) 41. (0.00335) RY*( 1) C 2 s( 1.02%)p91.49( 93.74%)d 5.11( 5.24%) 0.0000 -0.0054 0.1011 0.0089 0.6426 0.0212 0.2569 -0.0066 -0.6767 -0.0960 0.0771 -0.1107 -0.1051 0.1178 42. (0.00256) RY*( 2) C 2 s( 6.58%)p12.77( 84.10%)d 1.41( 9.31%) -0.0000 0.0245 0.2554 -0.0186 -0.1170 -0.0084 -0.8034 0.0095 -0.4259 0.2110 0.1037 0.0537 0.1815 0.0453 43. (0.00097) RY*( 3) C 2 s( 22.43%)p 1.70( 38.12%)d 1.76( 39.45%) 0.0000 -0.0125 0.4735 -0.0026 0.4675 0.0091 -0.1989 0.0097 0.3506 -0.3475 -0.3718 0.0695 0.2417 -0.2687 44. (0.00051) RY*( 4) C 2 s( 44.14%)p 0.70( 30.79%)d 0.57( 25.07%) -0.0000 0.0045 0.6643 0.0149 -0.4744 -0.0093 0.2451 0.0035 -0.1500 -0.2405 0.1315 -0.3599 -0.1613 -0.1416 45. (0.00030) RY*( 5) C 2 s( 2.43%)p 8.94( 21.75%)d31.17( 75.82%) -0.0000 0.0026 0.1560 0.0085 -0.2336 -0.0057 0.3396 -0.0026 -0.2179 0.1932 -0.5141 0.2267 0.5397 0.3375 46. (0.00011) RY*( 6) C 2 s( 1.51%)p 2.18( 3.30%)d63.00( 95.19%) -0.0000 0.0043 0.1228 -0.0173 0.0059 0.0124 -0.1690 -0.0067 0.0624 0.1320 -0.5503 -0.0545 -0.6919 0.3873 47. (0.00006) RY*( 7) C 2 s( 1.91%)p 2.40( 4.58%)d48.94( 93.51%) 48. (0.00004) RY*( 8) C 2 s( 0.92%)p 3.49( 3.21%)d99.99( 95.87%) 49. (0.00002) RY*( 9) C 2 s( 19.14%)p 1.07( 20.46%)d 3.16( 60.40%) 50. (0.00406) RY*( 1) C 3 s( 5.66%)p14.09( 79.75%)d 2.58( 14.59%) 0.0000 0.0182 0.2372 -0.0042 0.5396 0.0486 0.7015 0.0071 0.1091 0.2047 -0.0314 -0.2182 -0.2299 -0.0504 51. (0.00380) RY*( 2) C 3 s( 0.27%)p99.99( 86.92%)d47.57( 12.81%) -0.0000 -0.0265 0.0446 -0.0427 0.6434 0.0003 -0.5742 0.0070 -0.3517 0.2649 -0.0241 -0.1159 -0.0590 0.2011 52. (0.00207) RY*( 3) C 3 s( 26.47%)p 0.13( 3.50%)d 2.65( 70.03%) 0.0000 -0.0114 0.5144 -0.0227 0.1409 -0.0004 -0.1141 0.0273 0.0298 -0.0275 0.3664 0.0987 0.4838 -0.5670 53. (0.00115) RY*( 4) C 3 s( 10.38%)p 6.23( 64.59%)d 2.41( 25.04%) 0.0000 0.0133 0.3218 0.0127 -0.1538 0.0034 0.2111 0.0093 -0.7599 -0.3626 0.2195 0.0553 -0.1882 0.1794 54. (0.00107) RY*( 5) C 3 s( 4.25%)p 2.86( 12.15%)d19.68( 83.60%) 0.0000 -0.0106 0.2059 -0.0305 0.2994 0.0029 -0.0656 0.0131 0.1626 -0.6632 -0.5854 0.2185 0.0673 0.0343 55. (0.00028) RY*( 6) C 3 s( 11.89%)p 1.36( 16.11%)d 6.06( 72.00%) 0.0000 -0.0018 0.3448 -0.0363 -0.2988 -0.0025 0.0785 0.0219 -0.2527 0.4991 -0.6294 0.0319 0.2710 0.0178 56. (0.00027) RY*( 7) C 3 s( 9.56%)p 1.00( 9.54%)d 8.47( 80.90%) -0.0000 0.0022 0.3091 0.0053 0.0249 -0.0062 0.0499 -0.0130 0.3034 0.1416 0.2711 0.4599 0.1738 0.6884 57. (0.00003) RY*( 8) C 3 s( 26.61%)p 0.86( 23.01%)d 1.89( 50.38%) 58. (0.00003) RY*( 9) C 3 s( 4.96%)p 0.97( 4.82%)d18.17( 90.21%) 59. (0.00515) RY*( 1) C 4 s( 1.72%)p54.35( 93.26%)d 2.93( 5.02%) -0.0000 0.0104 0.1306 -0.0141 -0.4607 -0.0195 -0.5386 0.0159 0.6553 0.0498 0.0844 -0.1370 -0.1405 -0.0458 60. (0.00241) RY*( 2) C 4 s( 0.83%)p98.69( 81.67%)d21.15( 17.50%) -0.0000 0.0253 0.0874 0.0093 0.1040 -0.0089 -0.7314 0.0025 -0.5204 -0.1659 -0.3073 0.0910 -0.1734 -0.1214 61. (0.00115) RY*( 3) C 4 s( 6.38%)p10.81( 68.90%)d 3.88( 24.72%) 0.0000 -0.0057 0.2525 0.0083 -0.6740 0.0101 0.0800 0.0135 -0.4774 0.0390 0.2786 -0.1757 0.3223 -0.1826 62. (0.00065) RY*( 4) C 4 s( 30.53%)p 0.52( 15.82%)d 1.76( 53.65%) 0.0000 0.0015 0.5525 -0.0120 0.3625 0.0098 -0.0534 -0.0022 0.1538 0.3823 -0.0236 0.1688 0.3602 -0.4813 63. (0.00042) RY*( 5) C 4 s( 34.34%)p 0.12( 4.13%)d 1.79( 61.53%) 0.0000 0.0018 0.5860 -0.0079 0.1844 0.0121 -0.0843 -0.0037 0.0034 -0.3338 0.3026 0.0301 0.1063 0.6326 64. (0.00014) RY*( 6) C 4 s( 3.24%)p 3.23( 10.47%)d26.63( 86.29%) 0.0000 -0.0039 0.1800 0.0258 -0.2893 0.0031 0.0998 0.0134 -0.1010 0.5481 -0.2044 0.5487 -0.3162 0.3458 65. (0.00002) RY*( 7) C 4 s( 0.06%)p85.97( 5.22%)d99.99( 94.72%) 66. (0.00003) RY*( 8) C 4 s( 1.64%)p 5.29( 8.66%)d54.78( 89.70%) 67. (0.00001) RY*( 9) C 4 s( 21.36%)p 0.56( 11.94%)d 3.12( 66.70%) 68. (0.00445) RY*( 1) C 5 s( 0.88%)p99.99( 91.62%)d 8.52( 7.50%) -0.0000 0.0098 0.0933 -0.0041 -0.1511 0.0182 0.5152 0.0231 0.7918 0.0682 0.1984 0.1640 -0.0622 0.0154 69. (0.00211) RY*( 2) C 5 s( 3.67%)p22.49( 82.60%)d 3.74( 13.73%) -0.0000 0.0217 0.1904 0.0022 0.8938 0.0051 0.1610 -0.0015 0.0330 0.1765 -0.1326 0.2028 0.1360 -0.1701 70. (0.00126) RY*( 3) C 5 s( 16.98%)p 3.76( 63.87%)d 1.13( 19.16%) 0.0000 -0.0050 0.4120 -0.0180 0.0642 0.0084 -0.6636 -0.0109 0.4401 -0.1545 -0.0847 -0.1372 -0.2927 -0.2367 71. (0.00091) RY*( 4) C 5 s( 27.08%)p 1.15( 31.21%)d 1.54( 41.71%) 0.0000 -0.0002 0.5204 -0.0131 -0.0348 -0.0123 0.4339 0.0031 -0.3498 -0.4254 0.1865 -0.1467 -0.3213 -0.2767 72. (0.00030) RY*( 5) C 5 s( 32.08%)p 0.00( 0.08%)d 2.11( 67.84%) 0.0000 -0.0019 0.5664 -0.0075 -0.0106 -0.0010 0.0252 -0.0058 -0.0004 0.1904 -0.0301 -0.3865 0.3246 0.6217 73. (0.00011) RY*( 6) C 5 s( 0.13%)p24.02( 3.12%)d99.99( 96.75%) -0.0000 0.0004 0.0361 -0.0033 0.0357 0.0210 -0.1526 -0.0152 0.0774 -0.6539 0.2728 0.2892 0.6162 0.0455 74. (0.00009) RY*( 7) C 5 s( 10.32%)p 1.51( 15.58%)d 7.18( 74.11%) 75. (0.00002) RY*( 8) C 5 s( 5.13%)p 1.51( 7.77%)d16.96( 87.09%) 76. (0.00001) RY*( 9) C 5 s( 3.78%)p 1.13( 4.25%)d24.35( 91.97%) 77. (0.00447) RY*( 1) C 6 s( 3.48%)p25.92( 90.18%)d 1.82( 6.34%) -0.0000 0.0234 0.1851 0.0326 0.8437 -0.0166 -0.4303 0.0031 0.0589 -0.1012 0.1991 -0.0978 -0.0331 -0.0538 78. (0.00179) RY*( 2) C 6 s( 3.68%)p16.58( 61.07%)d 9.57( 35.25%) 0.0000 -0.0215 0.1907 0.0003 0.0377 0.0049 0.0618 -0.0119 -0.7780 0.2951 0.1215 0.1813 -0.2195 -0.4117 79. (0.00105) RY*( 3) C 6 s( 1.39%)p58.31( 80.88%)d12.78( 17.73%) 0.0000 0.0005 0.1178 -0.0083 0.3762 -0.0169 0.7957 -0.0070 0.1836 0.1909 -0.1248 -0.2867 0.0625 -0.1980 80. (0.00057) RY*( 4) C 6 s( 45.32%)p 0.32( 14.47%)d 0.89( 40.21%) 0.0000 0.0056 0.6731 -0.0037 -0.1197 0.0061 -0.0215 -0.0157 0.3600 0.0512 -0.1899 0.2866 -0.5303 0.0073 81. (0.00031) RY*( 5) C 6 s( 11.54%)p 1.44( 16.68%)d 6.22( 71.78%) -0.0000 0.0028 0.3397 0.0066 -0.1846 0.0161 -0.3508 -0.0030 0.0966 0.5561 -0.1763 -0.3555 0.4755 -0.1580 82. (0.00017) RY*( 6) C 6 s( 3.78%)p 1.27( 4.80%)d24.15( 91.41%) 0.0000 0.0007 0.1945 -0.0136 0.1203 -0.0243 0.1776 -0.0047 0.0352 0.1736 0.2665 0.6757 0.5268 0.2809 83. (0.00005) RY*( 7) C 6 s( 2.94%)p 4.32( 12.72%)d28.67( 84.34%) 84. (0.00002) RY*( 8) C 6 s( 21.72%)p 0.65( 14.02%)d 2.96( 64.25%) 85. (0.00002) RY*( 9) C 6 s( 6.24%)p 0.84( 5.23%)d14.18( 88.52%) 86. (0.00243) RY*( 1) H 7 s( 99.62%)p 0.00( 0.38%) 0.0042 0.9981 0.0481 0.0374 0.0100 87. (0.00019) RY*( 2) H 7 s( 0.01%)p 1.00( 99.99%) 0.0061 -0.0041 0.5414 -0.3890 -0.7453 88. (0.00011) RY*( 3) H 7 s( 0.01%)p 1.00( 99.99%) 0.0073 -0.0025 -0.3597 0.6942 -0.6235 89. (0.00004) RY*( 4) H 7 s( 0.47%)p99.99( 99.53%) 90. (0.00230) RY*( 1) H 8 s( 99.31%)p 0.01( 0.69%) 0.0057 0.9965 -0.0632 -0.0133 0.0525 91. (0.00017) RY*( 2) H 8 s( 0.16%)p99.99( 99.84%) -0.0054 0.0397 0.0558 0.8847 -0.4611 92. (0.00014) RY*( 3) H 8 s( 0.05%)p99.99( 99.95%) 0.0009 0.0225 0.7797 0.2490 0.5741 93. (0.00004) RY*( 4) H 8 s( 0.58%)p99.99( 99.42%) 94. (0.00279) RY*( 1) H 9 s( 99.05%)p 0.01( 0.95%) 0.0059 0.9952 -0.0260 0.0935 0.0074 95. (0.00022) RY*( 2) H 9 s( 0.84%)p99.99( 99.16%) -0.0051 0.0915 0.0270 -0.9804 0.1724 96. (0.00015) RY*( 3) H 9 s( 0.03%)p99.99( 99.97%) 0.0139 0.0122 0.9186 0.0937 0.3834 97. (0.00002) RY*( 4) H 9 s( 0.17%)p99.99( 99.83%) 98. (0.00222) RY*( 1) H 10 s( 99.27%)p 0.01( 0.73%) 0.0055 0.9963 -0.0683 -0.0022 0.0515 99. (0.00018) RY*( 2) H 10 s( 0.02%)p99.99( 99.98%) -0.0057 0.0131 -0.3633 -0.5415 -0.7580 100. (0.00015) RY*( 3) H 10 s( 0.01%)p 1.00( 99.99%) 0.0025 0.0080 -0.2663 0.8401 -0.4725 101. (0.00004) RY*( 4) H 10 s( 0.80%)p99.99( 99.20%) 102. (0.00160) RY*( 1) H 11 s( 98.74%)p 0.01( 1.26%) 0.0043 0.9937 -0.0562 -0.0755 0.0611 103. (0.00020) RY*( 2) H 11 s( 0.41%)p99.99( 99.59%) -0.0047 0.0636 0.9902 -0.0004 -0.1246 104. (0.00019) RY*( 3) H 11 s( 0.51%)p99.99( 99.49%) -0.0033 0.0712 0.0054 0.9945 0.0767 105. (0.00004) RY*( 4) H 11 s( 0.45%)p99.99( 99.55%) 106. (0.00148) RY*( 1) H 12 s( 99.29%)p 0.01( 0.71%) 0.0041 0.9964 0.0536 -0.0541 0.0360 107. (0.00020) RY*( 2) H 12 s( 0.08%)p99.99( 99.92%) 0.0077 0.0266 -0.2029 -0.3242 -0.9235 108. (0.00010) RY*( 3) H 12 s( 0.62%)p99.99( 99.38%) -0.0149 0.0775 -0.7719 0.6289 -0.0491 109. (0.00003) RY*( 4) H 12 s( 0.11%)p99.99( 99.89%) 110. (0.00189) RY*( 1) H 13 s( 99.08%)p 0.01( 0.92%) 0.0050 0.9954 -0.0206 0.0711 -0.0613 111. (0.00019) RY*( 2) H 13 s( 0.02%)p99.99( 99.98%) -0.0041 0.0151 -0.5501 0.3008 0.7789 112. (0.00013) RY*( 3) H 13 s( 0.14%)p99.99( 99.86%) 0.0025 0.0367 0.8345 0.1761 0.5208 113. (0.00004) RY*( 4) H 13 s( 0.86%)p99.99( 99.14%) 114. (0.00246) RY*( 1) H 14 s( 99.43%)p 0.01( 0.57%) 0.0054 0.9971 -0.0542 -0.0240 -0.0465 115. (0.00018) RY*( 2) H 14 s( 0.05%)p99.99( 99.95%) 0.0071 0.0203 0.8615 -0.2807 -0.4225 116. (0.00011) RY*( 3) H 14 s( 0.01%)p 1.00( 99.99%) 0.0008 0.0098 0.0283 -0.8048 0.5928 117. (0.00004) RY*( 4) H 14 s( 0.61%)p99.99( 99.39%) 118. (0.00183) RY*( 1) H 15 s( 99.49%)p 0.01( 0.51%) 0.0046 0.9974 -0.0622 0.0263 -0.0228 119. (0.00019) RY*( 2) H 15 s( 0.03%)p99.99( 99.97%) -0.0048 0.0172 0.5014 -0.1977 -0.8422 120. (0.00013) RY*( 3) H 15 s( 0.01%)p 1.00( 99.99%) 0.0004 0.0094 0.4877 0.8686 0.0866 121. (0.00004) RY*( 4) H 15 s( 0.56%)p99.99( 99.44%) 122. (0.00233) RY*( 1) H 16 s( 99.17%)p 0.01( 0.83%) 0.0058 0.9958 0.0823 -0.0358 -0.0159 123. (0.00018) RY*( 2) H 16 s( 0.52%)p99.99( 99.48%) -0.0041 0.0722 -0.6980 0.5829 -0.4096 124. (0.00012) RY*( 3) H 16 s( 0.01%)p 1.00( 99.99%) 0.0020 0.0091 -0.5165 -0.8115 -0.2731 125. (0.00004) RY*( 4) H 16 s( 0.40%)p99.99( 99.60%) 126. (0.00235) RY*( 1) O 17 s( 9.59%)p 9.20( 88.22%)d 0.23( 2.19%) 0.0000 0.0059 0.3096 -0.0031 -0.6697 0.0048 0.5363 0.0003 -0.3822 -0.1146 0.0545 0.0452 0.0470 -0.0397 127. (0.00214) RY*( 2) O 17 s( 2.34%)p38.73( 90.78%)d 2.93( 6.87%) -0.0000 -0.0096 0.1528 0.0042 0.0639 -0.0017 -0.5403 -0.0020 -0.7822 0.1605 0.0100 -0.1273 0.1119 -0.1190 128. (0.00139) RY*( 3) O 17 s( 81.37%)p 0.15( 12.04%)d 0.08( 6.59%) -0.0000 -0.0055 0.9021 0.0031 0.1570 0.0045 -0.0908 -0.0037 0.2957 0.0687 -0.1630 -0.0645 0.1730 0.0224 129. (0.00033) RY*( 4) O 17 s( 0.04%)p99.99( 63.98%)d99.99( 35.98%) -0.0000 -0.0018 0.0201 -0.0060 -0.5792 -0.0031 -0.4314 0.0013 0.3437 0.3797 0.2731 -0.0255 -0.2610 -0.2688 130. (0.00016) RY*( 5) O 17 s( 0.03%)p69.92( 2.26%)d99.99( 97.71%) -0.0000 -0.0012 0.0179 -0.0092 -0.0305 -0.0045 0.1128 0.0035 -0.0939 0.3121 -0.4618 -0.4103 -0.6048 0.3638 131. (0.00008) RY*( 6) O 17 s( 0.75%)p49.63( 37.33%)d82.32( 61.92%) 132. (0.00003) RY*( 7) O 17 s( 5.79%)p 0.77( 4.44%)d15.50( 89.77%) 133. (0.00001) RY*( 8) O 17 s( 0.02%)p13.06( 0.31%)d99.99( 99.67%) 134. (0.00001) RY*( 9) O 17 s( 0.08%)p10.80( 0.86%)d99.99( 99.06%) 135. (0.00218) RY*( 1) O 18 s( 0.25%)p99.99( 98.79%)d 3.86( 0.96%) -0.0000 0.0027 0.0498 0.0021 0.0955 0.0068 0.9615 0.0018 0.2327 -0.0770 -0.0063 0.0495 -0.0271 0.0212 136. (0.00065) RY*( 2) O 18 s( 1.87%)p51.53( 96.32%)d 0.97( 1.81%) -0.0000 0.0000 0.1367 -0.0035 0.5062 0.0039 -0.2514 -0.0108 0.8023 -0.0099 -0.0615 -0.0823 -0.0808 0.0297 137. (0.00033) RY*( 3) O 18 s( 95.80%)p 0.03( 2.97%)d 0.01( 1.23%) -0.0000 -0.0048 0.9788 0.0173 -0.1558 -0.0012 -0.0183 -0.0080 -0.0687 0.0461 0.0389 0.0587 -0.0567 -0.0444 138. (0.00014) RY*( 4) O 18 s( 0.62%)p99.99( 94.10%)d 8.45( 5.28%) 0.0000 0.0166 0.0772 -0.0134 0.8194 -0.0032 0.0266 0.0078 -0.5182 -0.0569 0.1179 0.1050 -0.1566 -0.0068 139. (0.00004) RY*( 5) O 18 s( 1.14%)p 3.62( 4.14%)d82.89( 94.72%) 140. (0.00000) RY*( 6) O 18 s( 0.01%)p77.10( 1.04%)d99.99( 98.95%) 141. (0.00000) RY*( 7) O 18 s( 0.13%)p10.30( 1.35%)d99.99( 98.52%) 142. (0.00000) RY*( 8) O 18 s( 0.07%)p18.77( 1.35%)d99.99( 98.57%) 143. (0.00000) RY*( 9) O 18 s( 0.09%)p 3.35( 0.30%)d99.99( 99.62%) 144. (0.06567) BD*( 1) C 1 - C 2 ( 52.33%) 0.7234* C 1 s( 40.21%)p 1.49( 59.73%)d 0.00( 0.06%) 0.0001 0.6329 -0.0385 -0.2787 0.0373 0.6037 0.0041 0.3922 -0.0037 -0.0157 -0.0077 0.0150 -0.0058 -0.0002 ( 47.67%) -0.6904* C 2 s( 25.80%)p 2.87( 74.15%)d 0.00( 0.06%) 0.0002 0.5079 0.0027 0.2748 0.0225 -0.6782 0.0008 -0.4533 0.0048 -0.0112 -0.0043 0.0165 -0.0117 -0.0018 145. (0.10749) BD*( 1) C 1 - O 17 ( 70.22%) 0.8380* C 1 s( 26.80%)p 2.72( 72.86%)d 0.01( 0.34%) -0.0001 0.5176 0.0104 -0.4364 0.0059 -0.7315 -0.0503 -0.0167 -0.0168 0.0480 0.0038 -0.0056 -0.0163 -0.0272 ( 29.78%) -0.5457* O 17 s( 33.51%)p 1.98( 66.42%)d 0.00( 0.07%) -0.0001 0.5789 0.0019 0.4217 0.0103 0.6973 0.0012 0.0018 -0.0046 0.0137 0.0020 0.0053 -0.0180 -0.0127 146. (0.01898) BD*( 1) C 1 - O 18 ( 67.03%) 0.8187* C 1 s( 32.84%)p 2.04( 66.97%)d 0.01( 0.19%) 0.0002 -0.5704 -0.0548 -0.6931 -0.0484 -0.0020 0.0133 0.4308 0.0358 0.0029 0.0321 0.0014 -0.0290 0.0009 ( 32.97%) -0.5742* O 18 s( 44.45%)p 1.25( 55.46%)d 0.00( 0.09%) -0.0000 -0.6665 -0.0177 0.6554 0.0163 0.0199 0.0018 -0.3525 -0.0091 -0.0009 0.0209 0.0020 -0.0207 0.0033 147. (0.19402) BD*( 2) C 1 - O 18 ( 68.31%) 0.8265* C 1 s( 0.02%)p99.99( 99.42%)d29.17( 0.57%) -0.0000 0.0103 0.0094 0.4946 -0.0214 -0.3063 0.0102 0.8089 -0.0289 -0.0190 0.0350 0.0134 0.0335 -0.0525 ( 31.69%) -0.5630* O 18 s( 0.02%)p99.99( 99.82%)d 8.08( 0.16%) -0.0000 0.0139 0.0002 0.4687 0.0040 -0.3049 -0.0025 0.8279 0.0067 0.0103 -0.0189 -0.0064 -0.0161 0.0283 148. (0.01647) BD*( 1) C 2 - C 4 ( 49.05%) 0.7004* C 2 s( 28.57%)p 2.50( 71.40%)d 0.00( 0.04%) -0.0001 -0.5344 -0.0085 0.7404 -0.0009 -0.2901 -0.0266 0.2843 -0.0099 0.0072 -0.0119 0.0006 -0.0127 0.0041 ( 50.95%) -0.7138* C 4 s( 26.95%)p 2.71( 72.99%)d 0.00( 0.05%) -0.0003 -0.5191 -0.0091 -0.7364 -0.0122 0.3284 -0.0210 -0.2810 -0.0155 0.0144 -0.0112 0.0039 -0.0102 0.0081 149. (0.00947) BD*( 1) C 2 - H 7 ( 36.89%) 0.6073* C 2 s( 23.30%)p 3.29( 76.67%)d 0.00( 0.02%) 0.0002 -0.4827 0.0007 -0.6075 0.0043 -0.6295 0.0092 0.0331 -0.0129 -0.0136 0.0013 0.0008 -0.0025 0.0069 ( 63.11%) -0.7944* H 7 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0023 0.0240 0.0212 -0.0019 150. (0.01231) BD*( 1) C 2 - H 11 ( 37.95%) 0.6160* C 2 s( 22.24%)p 3.49( 77.73%)d 0.00( 0.03%) 0.0002 -0.4716 0.0068 0.0778 -0.0176 0.2419 -0.0191 -0.8438 -0.0067 0.0002 0.0024 0.0123 0.0035 -0.0115 ( 62.05%) -0.7877* H 11 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0019 -0.0009 -0.0058 0.0313 151. (0.02392) BD*( 1) C 3 - C 5 ( 50.24%) 0.7088* C 3 s( 30.90%)p 2.23( 69.06%)d 0.00( 0.04%) 0.0002 0.5559 0.0025 -0.5693 -0.0233 0.3847 -0.0215 -0.4663 0.0040 -0.0117 0.0133 -0.0103 0.0032 0.0001 ( 49.76%) -0.7054* C 5 s( 26.97%)p 2.71( 72.98%)d 0.00( 0.05%) 0.0002 0.5192 0.0112 0.6132 -0.0044 -0.3873 -0.0227 0.4509 0.0048 -0.0112 0.0153 -0.0097 0.0067 -0.0021 152. (0.02362) BD*( 1) C 3 - H 9 ( 39.79%) 0.6308* C 3 s( 24.84%)p 3.02( 75.12%)d 0.00( 0.04%) 0.0000 -0.4980 0.0193 -0.0863 0.0069 -0.3568 0.0322 -0.7844 -0.0109 -0.0022 -0.0045 -0.0124 0.0046 -0.0129 ( 60.21%) -0.7760* H 9 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0048 0.0016 0.0109 0.0297 153. (0.01349) BD*( 1) C 3 - H 12 ( 38.45%) 0.6201* C 3 s( 24.46%)p 3.09( 75.51%)d 0.00( 0.04%) -0.0002 0.4945 0.0030 -0.1659 0.0235 -0.8476 0.0159 0.0908 0.0047 0.0047 0.0014 -0.0028 -0.0168 -0.0070 ( 61.55%) -0.7845* H 12 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0026 0.0060 0.0311 -0.0039 154. (0.02935) BD*( 1) C 3 - O 17 ( 69.18%) 0.8317* C 3 s( 19.77%)p 4.04( 79.92%)d 0.02( 0.31%) 0.0000 0.4437 0.0281 0.7974 0.0354 0.0600 -0.0349 -0.3963 -0.0162 0.0084 -0.0381 -0.0036 0.0380 -0.0127 ( 30.82%) -0.5552* O 17 s( 30.72%)p 2.25( 69.21%)d 0.00( 0.07%) -0.0002 0.5543 0.0020 -0.7366 -0.0012 -0.0152 -0.0161 0.3860 -0.0013 -0.0095 -0.0191 0.0068 0.0126 -0.0038 155. (0.01551) BD*( 1) C 4 - C 6 ( 49.73%) 0.7052* C 4 s( 28.29%)p 2.53( 71.67%)d 0.00( 0.04%) -0.0002 -0.5318 -0.0061 0.3931 0.0152 0.5103 -0.0214 0.5486 0.0128 -0.0089 -0.0104 -0.0142 0.0037 -0.0015 ( 50.27%) -0.7090* C 6 s( 27.68%)p 2.61( 72.28%)d 0.00( 0.04%) -0.0002 -0.5261 -0.0075 -0.3996 0.0084 -0.4873 -0.0299 -0.5697 0.0098 -0.0097 -0.0128 -0.0127 0.0017 -0.0049 156. (0.01428) BD*( 1) C 4 - H 8 ( 38.53%) 0.6207* C 4 s( 22.34%)p 3.48( 77.63%)d 0.00( 0.03%) 0.0001 -0.4726 0.0081 0.5258 -0.0028 -0.1576 -0.0193 -0.6889 0.0069 0.0020 0.0146 -0.0045 -0.0047 -0.0073 ( 61.47%) -0.7841* H 8 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0034 -0.0188 0.0073 0.0238 157. (0.01103) BD*( 1) C 4 - H 13 ( 37.92%) 0.6158* C 4 s( 22.34%)p 3.48( 77.63%)d 0.00( 0.03%) 0.0001 -0.4726 0.0044 -0.1593 0.0120 -0.7784 0.0025 0.3804 -0.0136 -0.0050 0.0031 0.0120 0.0110 0.0027 ( 62.08%) -0.7879* H 13 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0024 0.0049 0.0281 -0.0127 158. (0.01694) BD*( 1) C 5 - C 6 ( 49.75%) 0.7053* C 5 s( 28.27%)p 2.54( 71.69%)d 0.00( 0.04%) -0.0003 -0.5316 -0.0071 -0.2484 0.0197 -0.7486 -0.0018 0.3068 0.0181 -0.0109 0.0029 0.0102 0.0104 0.0084 ( 50.25%) -0.7089* C 6 s( 27.64%)p 2.62( 72.32%)d 0.00( 0.05%) -0.0002 -0.5256 -0.0076 0.2458 0.0262 0.7458 0.0080 -0.3248 0.0184 -0.0088 0.0026 0.0137 0.0131 0.0047 159. (0.01359) BD*( 1) C 5 - H 10 ( 38.51%) 0.6206* C 5 s( 22.10%)p 3.52( 77.87%)d 0.00( 0.03%) -0.0001 0.4700 -0.0091 -0.7067 -0.0079 0.1119 -0.0111 0.5161 -0.0160 -0.0022 -0.0154 0.0017 0.0085 0.0031 ( 61.49%) -0.7841* H 10 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0029 0.0260 -0.0043 -0.0170 160. (0.01358) BD*( 1) C 5 - H 14 ( 38.12%) 0.6174* C 5 s( 22.63%)p 3.42( 77.34%)d 0.00( 0.03%) -0.0001 0.4757 -0.0057 -0.2490 -0.0111 -0.5253 0.0066 -0.6597 0.0133 0.0043 0.0054 0.0141 -0.0040 0.0059 ( 61.88%) -0.7866* H 14 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0034 0.0094 0.0185 0.0234 161. (0.01138) BD*( 1) C 6 - H 15 ( 37.92%) 0.6158* C 6 s( 22.52%)p 3.44( 77.45%)d 0.00( 0.03%) -0.0001 0.4746 -0.0010 -0.7015 0.0171 0.4291 -0.0065 -0.3126 -0.0091 -0.0118 0.0082 -0.0048 0.0063 -0.0052 ( 62.08%) -0.7879* H 15 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0024 0.0243 -0.0153 0.0123 162. (0.01633) BD*( 1) C 6 - H 16 ( 38.21%) 0.6181* C 6 s( 22.06%)p 3.53( 77.90%)d 0.00( 0.03%) -0.0001 0.4695 -0.0116 0.5351 -0.0202 -0.1439 0.0119 -0.6865 -0.0143 -0.0044 -0.0151 0.0041 0.0069 0.0061 ( 61.79%) -0.7861* H 16 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0038 -0.0174 0.0048 0.0259 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 58.9 114.8 59.3 111.7 2.8 -- -- -- 2. BD ( 1) C 1 - O 17 89.9 238.0 92.1 241.2 3.9 -- -- -- 3. BD ( 1) C 1 - O 18 120.1 1.4 122.2 359.1 2.9 61.7 181.8 1.8 4. BD ( 2) C 1 - O 18 120.1 1.4 35.6 328.0 89.3 34.0 327.0 89.1 6. BD ( 1) C 2 - H 7 92.4 44.3 91.3 45.8 1.9 -- -- -- 7. BD ( 1) C 2 - H 11 16.6 254.8 15.2 254.9 1.4 -- -- -- 8. BD ( 1) C 3 - C 5 122.5 147.5 123.6 148.5 1.4 58.2 326.0 1.4 9. BD ( 1) C 3 - H 9 23.7 80.9 22.8 76.3 2.0 -- -- -- 10. BD ( 1) C 3 - H 12 83.5 258.3 83.5 260.3 2.0 -- -- -- 12. BD ( 1) C 4 - C 6 131.2 231.0 -- -- -- 49.2 52.9 1.5 15. BD ( 1) C 5 - C 6 111.7 71.5 112.5 73.1 1.6 69.1 250.2 1.5 16. BD ( 1) C 5 - H 10 53.7 171.4 55.3 172.0 1.7 -- -- -- 19. BD ( 1) C 6 - H 16 141.6 345.3 142.8 345.6 1.3 -- -- -- 28. LP ( 1) O 17 -- -- 118.9 291.8 -- -- -- -- 29. LP ( 2) O 17 -- -- 33.0 327.1 -- -- -- -- 30. LP ( 1) O 18 -- -- 120.4 0.1 -- -- -- -- 31. LP ( 2) O 18 -- -- 74.1 82.0 -- -- -- -- 145. BD*( 1) C 1 - O 17 89.9 238.0 92.1 241.2 3.9 -- -- -- 147. BD*( 2) C 1 - O 18 120.1 1.4 35.6 328.0 89.3 34.0 327.0 89.1 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 / 50. RY*( 1) C 3 0.61 1.88 0.030 1. BD ( 1) C 1 - C 2 / 60. RY*( 2) C 4 1.01 1.59 0.036 1. BD ( 1) C 1 - C 2 /127. RY*( 2) O 17 0.61 2.09 0.032 1. BD ( 1) C 1 - C 2 /135. RY*( 1) O 18 1.63 2.02 0.051 1. BD ( 1) C 1 - C 2 /146. BD*( 1) C 1 - O 18 1.06 1.46 0.035 1. BD ( 1) C 1 - C 2 /148. BD*( 1) C 2 - C 4 0.78 1.19 0.027 1. BD ( 1) C 1 - C 2 /154. BD*( 1) C 3 - O 17 0.76 1.10 0.026 1. BD ( 1) C 1 - C 2 /156. BD*( 1) C 4 - H 8 1.30 1.27 0.036 2. BD ( 1) C 1 - O 17 / 51. RY*( 2) C 3 1.40 1.80 0.045 2. BD ( 1) C 1 - O 17 /149. BD*( 1) C 2 - H 7 0.91 1.56 0.034 2. BD ( 1) C 1 - O 17 /153. BD*( 1) C 3 - H 12 0.76 1.56 0.031 3. BD ( 1) C 1 - O 18 / 32. RY*( 1) C 1 1.80 1.81 0.051 3. BD ( 1) C 1 - O 18 /144. BD*( 1) C 1 - C 2 1.00 1.66 0.037 3. BD ( 1) C 1 - O 18 /154. BD*( 1) C 3 - O 17 2.33 1.55 0.054 4. BD ( 2) C 1 - O 18 /147. BD*( 2) C 1 - O 18 0.51 0.56 0.016 4. BD ( 2) C 1 - O 18 /148. BD*( 1) C 2 - C 4 2.07 0.91 0.039 4. BD ( 2) C 1 - O 18 /150. BD*( 1) C 2 - H 11 1.88 0.98 0.038 5. BD ( 1) C 2 - C 4 / 77. RY*( 1) C 6 0.63 1.75 0.030 5. BD ( 1) C 2 - C 4 /144. BD*( 1) C 1 - C 2 0.52 1.17 0.022 5. BD ( 1) C 2 - C 4 /146. BD*( 1) C 1 - O 18 1.67 1.41 0.043 5. BD ( 1) C 2 - C 4 /147. BD*( 2) C 1 - O 18 2.98 0.79 0.045 5. BD ( 1) C 2 - C 4 /149. BD*( 1) C 2 - H 7 0.65 1.25 0.025 5. BD ( 1) C 2 - C 4 /150. BD*( 1) C 2 - H 11 0.62 1.21 0.025 5. BD ( 1) C 2 - C 4 /155. BD*( 1) C 4 - C 6 0.67 1.16 0.025 5. BD ( 1) C 2 - C 4 /161. BD*( 1) C 6 - H 15 2.21 1.24 0.047 6. BD ( 1) C 2 - H 7 / 32. RY*( 1) C 1 0.86 1.20 0.029 6. BD ( 1) C 2 - H 7 /145. BD*( 1) C 1 - O 17 7.16 1.03 0.078 6. BD ( 1) C 2 - H 7 /146. BD*( 1) C 1 - O 18 0.89 1.30 0.030 6. BD ( 1) C 2 - H 7 /155. BD*( 1) C 4 - C 6 2.41 1.05 0.045 6. BD ( 1) C 2 - H 7 /157. BD*( 1) C 4 - H 13 0.74 1.13 0.026 7. BD ( 1) C 2 - H 11 / 59. RY*( 1) C 4 0.69 1.57 0.030 7. BD ( 1) C 2 - H 11 /146. BD*( 1) C 1 - O 18 2.54 1.31 0.052 7. BD ( 1) C 2 - H 11 /147. BD*( 2) C 1 - O 18 6.13 0.69 0.060 7. BD ( 1) C 2 - H 11 /155. BD*( 1) C 4 - C 6 0.99 1.06 0.029 7. BD ( 1) C 2 - H 11 /156. BD*( 1) C 4 - H 8 0.59 1.12 0.023 7. BD ( 1) C 2 - H 11 /157. BD*( 1) C 4 - H 13 1.47 1.13 0.037 8. BD ( 1) C 3 - C 5 / 77. RY*( 1) C 6 1.05 1.77 0.039 8. BD ( 1) C 3 - C 5 /126. RY*( 1) O 17 1.02 2.12 0.042 8. BD ( 1) C 3 - C 5 /145. BD*( 1) C 1 - O 17 0.62 1.16 0.025 8. BD ( 1) C 3 - C 5 /153. BD*( 1) C 3 - H 12 0.59 1.27 0.024 8. BD ( 1) C 3 - C 5 /158. BD*( 1) C 5 - C 6 0.86 1.19 0.029 8. BD ( 1) C 3 - C 5 /161. BD*( 1) C 6 - H 15 2.25 1.26 0.048 9. BD ( 1) C 3 - H 9 / 68. RY*( 1) C 5 0.76 1.59 0.031 9. BD ( 1) C 3 - H 9 /149. BD*( 1) C 2 - H 7 0.62 1.17 0.024 9. BD ( 1) C 3 - H 9 /154. BD*( 1) C 3 - O 17 0.60 0.97 0.022 9. BD ( 1) C 3 - H 9 /160. BD*( 1) C 5 - H 14 3.51 1.15 0.057 10. BD ( 1) C 3 - H 12 /145. BD*( 1) C 1 - O 17 4.21 1.05 0.061 10. BD ( 1) C 3 - H 12 /158. BD*( 1) C 5 - C 6 4.16 1.08 0.060 11. BD ( 1) C 3 - O 17 / 33. RY*( 2) C 1 1.00 2.27 0.042 11. BD ( 1) C 3 - O 17 / 36. RY*( 5) C 1 0.62 2.02 0.032 11. BD ( 1) C 3 - O 17 / 37. RY*( 6) C 1 0.89 2.37 0.041 11. BD ( 1) C 3 - O 17 /146. BD*( 1) C 1 - O 18 3.17 1.65 0.065 11. BD ( 1) C 3 - O 17 /159. BD*( 1) C 5 - H 10 1.44 1.45 0.041 12. BD ( 1) C 4 - C 6 / 42. RY*( 2) C 2 1.33 1.56 0.041 12. BD ( 1) C 4 - C 6 / 68. RY*( 1) C 5 1.16 1.68 0.040 12. BD ( 1) C 4 - C 6 /148. BD*( 1) C 2 - C 4 0.66 1.15 0.025 12. BD ( 1) C 4 - C 6 /149. BD*( 1) C 2 - H 7 1.29 1.25 0.036 12. BD ( 1) C 4 - C 6 /150. BD*( 1) C 2 - H 11 0.65 1.22 0.025 12. BD ( 1) C 4 - C 6 /157. BD*( 1) C 4 - H 13 0.56 1.24 0.024 12. BD ( 1) C 4 - C 6 /158. BD*( 1) C 5 - C 6 0.78 1.17 0.027 12. BD ( 1) C 4 - C 6 /160. BD*( 1) C 5 - H 14 2.11 1.24 0.046 12. BD ( 1) C 4 - C 6 /161. BD*( 1) C 6 - H 15 0.67 1.24 0.026 13. BD ( 1) C 4 - H 8 /144. BD*( 1) C 1 - C 2 2.54 1.05 0.047 13. BD ( 1) C 4 - H 8 /150. BD*( 1) C 2 - H 11 0.59 1.10 0.023 13. BD ( 1) C 4 - H 8 /162. BD*( 1) C 6 - H 16 4.10 1.12 0.060 14. BD ( 1) C 4 - H 13 / 41. RY*( 1) C 2 0.67 1.53 0.029 14. BD ( 1) C 4 - H 13 / 78. RY*( 2) C 6 0.65 1.66 0.029 14. BD ( 1) C 4 - H 13 /144. BD*( 1) C 1 - C 2 0.93 1.05 0.028 14. BD ( 1) C 4 - H 13 /149. BD*( 1) C 2 - H 7 0.70 1.13 0.025 14. BD ( 1) C 4 - H 13 /150. BD*( 1) C 2 - H 11 1.90 1.10 0.041 14. BD ( 1) C 4 - H 13 /158. BD*( 1) C 5 - C 6 4.97 1.05 0.065 15. BD ( 1) C 5 - C 6 / 50. RY*( 1) C 3 1.06 1.83 0.040 15. BD ( 1) C 5 - C 6 / 59. RY*( 1) C 4 1.49 1.68 0.045 15. BD ( 1) C 5 - C 6 /151. BD*( 1) C 3 - C 5 0.72 1.17 0.026 15. BD ( 1) C 5 - C 6 /153. BD*( 1) C 3 - H 12 2.07 1.25 0.045 15. BD ( 1) C 5 - C 6 /154. BD*( 1) C 3 - O 17 0.70 1.06 0.024 15. BD ( 1) C 5 - C 6 /155. BD*( 1) C 4 - C 6 0.76 1.17 0.027 15. BD ( 1) C 5 - C 6 /157. BD*( 1) C 4 - H 13 1.96 1.24 0.044 15. BD ( 1) C 5 - C 6 /159. BD*( 1) C 5 - H 10 0.58 1.22 0.024 15. BD ( 1) C 5 - C 6 /160. BD*( 1) C 5 - H 14 0.50 1.24 0.022 15. BD ( 1) C 5 - C 6 /161. BD*( 1) C 6 - H 15 0.57 1.24 0.024 16. BD ( 1) C 5 - H 10 /154. BD*( 1) C 3 - O 17 6.43 0.94 0.069 16. BD ( 1) C 5 - H 10 /162. BD*( 1) C 6 - H 16 3.64 1.12 0.057 17. BD ( 1) C 5 - H 14 / 51. RY*( 2) C 3 0.52 1.38 0.024 17. BD ( 1) C 5 - H 14 / 78. RY*( 2) C 6 0.72 1.66 0.031 17. BD ( 1) C 5 - H 14 /152. BD*( 1) C 3 - H 9 3.71 1.09 0.057 17. BD ( 1) C 5 - H 14 /155. BD*( 1) C 4 - C 6 4.69 1.05 0.063 18. BD ( 1) C 6 - H 15 / 69. RY*( 2) C 5 0.59 1.40 0.026 18. BD ( 1) C 6 - H 15 /148. BD*( 1) C 2 - C 4 5.17 1.03 0.065 18. BD ( 1) C 6 - H 15 /151. BD*( 1) C 3 - C 5 4.63 1.04 0.062 19. BD ( 1) C 6 - H 16 / 68. RY*( 1) C 5 0.63 1.55 0.028 19. BD ( 1) C 6 - H 16 /147. BD*( 2) C 1 - O 18 0.90 0.67 0.023 19. BD ( 1) C 6 - H 16 /156. BD*( 1) C 4 - H 8 4.28 1.10 0.061 19. BD ( 1) C 6 - H 16 /159. BD*( 1) C 5 - H 10 3.97 1.10 0.059 20. CR ( 1) C 1 / 42. RY*( 2) C 2 0.76 11.17 0.082 20. CR ( 1) C 1 /145. BD*( 1) C 1 - O 17 0.53 10.76 0.069 20. CR ( 1) C 1 /154. BD*( 1) C 3 - O 17 1.52 10.67 0.114 21. CR ( 1) C 2 / 32. RY*( 1) C 1 0.50 10.81 0.066 21. CR ( 1) C 2 / 33. RY*( 2) C 1 0.82 11.53 0.087 22. CR ( 1) C 3 / 70. RY*( 3) C 5 0.91 11.23 0.090 22. CR ( 1) C 3 /145. BD*( 1) C 1 - O 17 1.16 10.70 0.102 22. CR ( 1) C 3 /154. BD*( 1) C 3 - O 17 1.11 10.61 0.097 23. CR ( 1) C 4 / 44. RY*( 4) C 2 0.78 11.48 0.084 23. CR ( 1) C 4 / 79. RY*( 3) C 6 0.88 11.02 0.088 24. CR ( 1) C 5 / 53. RY*( 4) C 3 0.75 11.18 0.082 24. CR ( 1) C 5 / 79. RY*( 3) C 6 0.62 11.02 0.074 25. CR ( 1) C 6 / 60. RY*( 2) C 4 0.51 11.03 0.067 25. CR ( 1) C 6 / 61. RY*( 3) C 4 0.71 11.15 0.080 25. CR ( 1) C 6 / 71. RY*( 4) C 5 0.70 11.54 0.080 26. CR ( 1) O 17 / 33. RY*( 2) C 1 2.29 20.44 0.194 26. CR ( 1) O 17 / 35. RY*( 4) C 1 0.70 20.54 0.107 26. CR ( 1) O 17 / 51. RY*( 2) C 3 1.03 19.90 0.128 27. CR ( 1) O 18 / 32. RY*( 1) C 1 6.98 19.60 0.332 27. CR ( 1) O 18 /144. BD*( 1) C 1 - C 2 0.70 19.45 0.106 28. LP ( 1) O 17 / 33. RY*( 2) C 1 2.86 1.96 0.067 28. LP ( 1) O 17 / 35. RY*( 4) C 1 0.85 2.06 0.038 28. LP ( 1) O 17 / 50. RY*( 1) C 3 0.77 1.76 0.033 28. LP ( 1) O 17 / 51. RY*( 2) C 3 1.70 1.42 0.044 28. LP ( 1) O 17 /144. BD*( 1) C 1 - C 2 7.77 1.09 0.083 28. LP ( 1) O 17 /146. BD*( 1) C 1 - O 18 3.17 1.34 0.059 28. LP ( 1) O 17 /151. BD*( 1) C 3 - C 5 0.73 1.09 0.025 28. LP ( 1) O 17 /152. BD*( 1) C 3 - H 9 3.11 1.14 0.053 28. LP ( 1) O 17 /153. BD*( 1) C 3 - H 12 2.32 1.17 0.047 29. LP ( 2) O 17 / 34. RY*( 3) C 1 3.10 1.93 0.072 29. LP ( 2) O 17 / 39. RY*( 8) C 1 0.57 1.73 0.029 29. LP ( 2) O 17 / 52. RY*( 3) C 3 0.95 1.96 0.041 29. LP ( 2) O 17 /147. BD*( 2) C 1 - O 18 59.77 0.49 0.152 29. LP ( 2) O 17 /151. BD*( 1) C 3 - C 5 7.18 0.86 0.073 29. LP ( 2) O 17 /152. BD*( 1) C 3 - H 9 4.45 0.90 0.059 29. LP ( 2) O 17 /153. BD*( 1) C 3 - H 12 0.54 0.94 0.021 29. LP ( 2) O 17 /159. BD*( 1) C 5 - H 10 0.75 0.91 0.025 30. LP ( 1) O 18 / 32. RY*( 1) C 1 19.78 1.37 0.147 30. LP ( 1) O 18 /144. BD*( 1) C 1 - C 2 3.15 1.22 0.056 30. LP ( 1) O 18 /145. BD*( 1) C 1 - O 17 0.96 1.20 0.031 31. LP ( 2) O 18 / 33. RY*( 2) C 1 4.52 1.66 0.080 31. LP ( 2) O 18 / 35. RY*( 4) C 1 1.93 1.76 0.054 31. LP ( 2) O 18 /142. RY*( 8) O 18 0.51 3.32 0.038 31. LP ( 2) O 18 /144. BD*( 1) C 1 - C 2 22.39 0.79 0.121 31. LP ( 2) O 18 /145. BD*( 1) C 1 - O 17 43.09 0.77 0.164 31. LP ( 2) O 18 /154. BD*( 1) C 3 - O 17 0.84 0.68 0.022 145. BD*( 1) C 1 - O 17 / 33. RY*( 2) C 1 1.87 0.89 0.149 145. BD*( 1) C 1 - O 17 / 35. RY*( 4) C 1 0.62 0.99 0.094 145. BD*( 1) C 1 - O 17 / 38. RY*( 7) C 1 0.97 0.98 0.118 145. BD*( 1) C 1 - O 17 /128. RY*( 3) O 17 0.68 1.60 0.126 145. BD*( 1) C 1 - O 17 /131. RY*( 6) O 17 0.99 1.96 0.170 145. BD*( 1) C 1 - O 17 /144. BD*( 1) C 1 - C 2 5.14 0.02 0.034 145. BD*( 1) C 1 - O 17 /149. BD*( 1) C 2 - H 7 1.20 0.11 0.042 145. BD*( 1) C 1 - O 17 /150. BD*( 1) C 2 - H 11 0.54 0.07 0.023 145. BD*( 1) C 1 - O 17 /152. BD*( 1) C 3 - H 9 1.25 0.07 0.032 147. BD*( 2) C 1 - O 18 / 34. RY*( 3) C 1 1.62 1.44 0.136 147. BD*( 2) C 1 - O 18 / 39. RY*( 8) C 1 0.69 1.25 0.084 147. BD*( 2) C 1 - O 18 /136. RY*( 2) O 18 1.52 1.13 0.119 147. BD*( 2) C 1 - O 18 /148. BD*( 1) C 2 - C 4 1.23 0.35 0.057 147. BD*( 2) C 1 - O 18 /150. BD*( 1) C 2 - H 11 0.75 0.42 0.049 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H10O2) 1. BD ( 1) C 1 - C 2 1.98758 -0.73850 135(v),156(v),146(g),60(v) 148(g),154(v),127(v),50(r) 2. BD ( 1) C 1 - O 17 1.99252 -1.00212 51(v),149(v),153(v) 3. BD ( 1) C 1 - O 18 1.99486 -1.18457 154(v),32(g),144(g) 4. BD ( 2) C 1 - O 18 1.99006 -0.45585 148(v),150(v),147(g) 5. BD ( 1) C 2 - C 4 1.97603 -0.69103 147(v),161(v),146(v),155(g) 149(g),77(v),150(g),144(g) 6. BD ( 1) C 2 - H 7 1.97537 -0.58019 145(v),155(v),146(v),32(v) 157(v) 7. BD ( 1) C 2 - H 11 1.96651 -0.58738 147(v),146(v),157(v),155(v) 59(v),156(v) 8. BD ( 1) C 3 - C 5 1.98718 -0.71441 161(v),77(v),126(v),158(g) 145(v),153(g) 9. BD ( 1) C 3 - H 9 1.98547 -0.60842 160(v),68(v),149(r),154(g) 10. BD ( 1) C 3 - H 12 1.98191 -0.60018 145(v),158(v) 11. BD ( 1) C 3 - O 17 1.98898 -0.92541 146(v),159(v),33(v),37(v) 36(v) 12. BD ( 1) C 4 - C 6 1.98456 -0.69571 160(v),42(v),149(v),68(v) 158(g),161(g),148(g),150(v) 157(g) 13. BD ( 1) C 4 - H 8 1.98099 -0.57844 162(v),144(v),150(v) 14. BD ( 1) C 4 - H 13 1.97850 -0.57448 158(v),150(v),144(v),149(v) 41(v),78(v) 15. BD ( 1) C 5 - C 6 1.98216 -0.69490 153(v),157(v),59(v),50(v) 155(g),151(g),154(v),159(g) 161(g) 16. BD ( 1) C 5 - H 10 1.97308 -0.57853 154(v),162(v) 17. BD ( 1) C 5 - H 14 1.97865 -0.57674 155(v),152(v),78(v),51(v) 18. BD ( 1) C 6 - H 15 1.97674 -0.57335 148(v),151(v),69(v) 19. BD ( 1) C 6 - H 16 1.97574 -0.57098 156(v),159(v),147(r),68(v) 20. CR ( 1) C 1 1.99927 -10.30678 154(v),42(v),145(g) 21. CR ( 1) C 2 1.99919 -10.18708 33(v),32(v) 22. CR ( 1) C 3 1.99917 -10.24616 145(v),154(g),70(v) 23. CR ( 1) C 4 1.99928 -10.18575 79(v),44(v) 24. CR ( 1) C 5 1.99925 -10.17979 53(v),79(v) 25. CR ( 1) C 6 1.99926 -10.17725 61(v),71(v),60(v) 26. CR ( 1) O 17 1.99971 -19.09406 33(v),51(v),35(v) 27. CR ( 1) O 18 1.99977 -18.97495 32(v),144(v) 28. LP ( 1) O 17 1.95746 -0.61864 144(v),146(v),152(v),33(v) 153(v),51(v),35(v),50(v) 151(v) 29. LP ( 2) O 17 1.80668 -0.38557 147(v),151(v),152(v),34(v) 52(v),159(r),39(v),153(v) 30. LP ( 1) O 18 1.97366 -0.74586 32(v),144(v),145(v) 31. LP ( 2) O 18 1.84962 -0.31615 145(v),144(v),33(v),35(v) 154(r),142(g) 32. RY*( 1) C 1 0.02076 0.62098 33. RY*( 2) C 1 0.01279 1.34142 34. RY*( 3) C 1 0.00638 1.53967 35. RY*( 4) C 1 0.00363 1.44387 36. RY*( 5) C 1 0.00301 1.09506 37. RY*( 6) C 1 0.00230 1.44442 38. RY*( 7) C 1 0.00102 1.43018 39. RY*( 8) C 1 0.00023 1.34795 40. RY*( 9) C 1 0.00005 1.87990 41. RY*( 1) C 2 0.00335 0.96044 42. RY*( 2) C 2 0.00256 0.86735 43. RY*( 3) C 2 0.00097 1.26120 44. RY*( 4) C 2 0.00051 1.29810 45. RY*( 5) C 2 0.00030 1.53983 46. RY*( 6) C 2 0.00011 1.84809 47. RY*( 7) C 2 0.00006 1.79973 48. RY*( 8) C 2 0.00004 2.02033 49. RY*( 9) C 2 0.00002 1.53032 50. RY*( 1) C 3 0.00406 1.13814 51. RY*( 2) C 3 0.00380 0.80099 52. RY*( 3) C 3 0.00207 1.57754 53. RY*( 4) C 3 0.00115 0.99756 54. RY*( 5) C 3 0.00107 1.62042 55. RY*( 6) C 3 0.00028 1.57272 56. RY*( 7) C 3 0.00027 1.82401 57. RY*( 8) C 3 0.00003 1.54708 58. RY*( 9) C 3 0.00003 1.71181 59. RY*( 1) C 4 0.00515 0.98178 60. RY*( 2) C 4 0.00241 0.85029 61. RY*( 3) C 4 0.00115 0.97475 62. RY*( 4) C 4 0.00065 1.49844 63. RY*( 5) C 4 0.00042 1.62686 64. RY*( 6) C 4 0.00014 1.74483 65. RY*( 7) C 4 0.00002 1.78090 66. RY*( 8) C 4 0.00003 1.87269 67. RY*( 9) C 4 0.00001 1.69919 68. RY*( 1) C 5 0.00445 0.98172 69. RY*( 2) C 5 0.00211 0.82233 70. RY*( 3) C 5 0.00126 0.97985 71. RY*( 4) C 5 0.00091 1.36182 72. RY*( 5) C 5 0.00030 1.64371 73. RY*( 6) C 5 0.00011 1.86072 74. RY*( 7) C 5 0.00009 1.73037 75. RY*( 8) C 5 0.00002 1.72245 76. RY*( 9) C 5 0.00001 1.90084 77. RY*( 1) C 6 0.00447 1.05517 78. RY*( 2) C 6 0.00179 1.08508 79. RY*( 3) C 6 0.00105 0.83791 80. RY*( 4) C 6 0.00057 1.48322 81. RY*( 5) C 6 0.00031 1.55316 82. RY*( 6) C 6 0.00017 1.80486 83. RY*( 7) C 6 0.00005 1.88650 84. RY*( 8) C 6 0.00002 1.74279 85. RY*( 9) C 6 0.00002 1.68805 86. RY*( 1) H 7 0.00243 0.48067 87. RY*( 2) H 7 0.00019 1.80832 88. RY*( 3) H 7 0.00011 1.83245 89. RY*( 4) H 7 0.00004 2.21728 90. RY*( 1) H 8 0.00230 0.49679 91. RY*( 2) H 8 0.00017 1.86272 92. RY*( 3) H 8 0.00014 1.77575 93. RY*( 4) H 8 0.00004 2.21663 94. RY*( 1) H 9 0.00279 0.52404 95. RY*( 2) H 9 0.00022 1.83146 96. RY*( 3) H 9 0.00015 1.84565 97. RY*( 4) H 9 0.00002 2.13863 98. RY*( 1) H 10 0.00222 0.49968 99. RY*( 2) H 10 0.00018 1.88060 100. RY*( 3) H 10 0.00015 1.76566 101. RY*( 4) H 10 0.00004 2.20903 102. RY*( 1) H 11 0.00160 0.53484 103. RY*( 2) H 11 0.00020 1.84725 104. RY*( 3) H 11 0.00019 1.80795 105. RY*( 4) H 11 0.00004 2.20364 106. RY*( 1) H 12 0.00148 0.44356 107. RY*( 2) H 12 0.00020 1.83664 108. RY*( 3) H 12 0.00010 1.82679 109. RY*( 4) H 12 0.00003 2.12674 110. RY*( 1) H 13 0.00189 0.50059 111. RY*( 2) H 13 0.00019 1.83915 112. RY*( 3) H 13 0.00013 1.79021 113. RY*( 4) H 13 0.00004 2.21887 114. RY*( 1) H 14 0.00246 0.48810 115. RY*( 2) H 14 0.00018 1.86641 116. RY*( 3) H 14 0.00011 1.77541 117. RY*( 4) H 14 0.00004 2.22046 118. RY*( 1) H 15 0.00183 0.48664 119. RY*( 2) H 15 0.00019 1.83369 120. RY*( 3) H 15 0.00013 1.80084 121. RY*( 4) H 15 0.00004 2.22931 122. RY*( 1) H 16 0.00233 0.54005 123. RY*( 2) H 16 0.00018 1.84027 124. RY*( 3) H 16 0.00012 1.77464 125. RY*( 4) H 16 0.00004 2.24300 126. RY*( 1) O 17 0.00235 1.40927 127. RY*( 2) O 17 0.00214 1.35374 128. RY*( 3) O 17 0.00139 2.05038 129. RY*( 4) O 17 0.00033 2.30263 130. RY*( 5) O 17 0.00016 2.86451 131. RY*( 6) O 17 0.00008 2.40666 132. RY*( 7) O 17 0.00003 3.03403 133. RY*( 8) O 17 0.00001 2.80335 134. RY*( 9) O 17 0.00001 2.83939 135. RY*( 1) O 18 0.00218 1.27665 136. RY*( 2) O 18 0.00065 1.23005 137. RY*( 3) O 18 0.00033 2.14586 138. RY*( 4) O 18 0.00014 1.18542 139. RY*( 5) O 18 0.00004 3.23262 140. RY*( 6) O 18 0.00000 2.90672 141. RY*( 7) O 18 0.00000 2.84205 142. RY*( 8) O 18 0.00000 3.00705 143. RY*( 9) O 18 0.00000 2.93231 144. BD*( 1) C 1 - C 2 0.06567 0.47424 145. BD*( 1) C 1 - O 17 0.10749 0.44956 148(v),154(g),144(g),33(g) 149(v),152(v),131(g),38(g) 128(g),35(g) 146. BD*( 1) C 1 - O 18 0.01898 0.72316 147. BD*( 2) C 1 - O 18 0.19402 0.10033 34(g),136(g),148(v),150(v) 39(g) 148. BD*( 1) C 2 - C 4 0.01647 0.45169 149. BD*( 1) C 2 - H 7 0.00947 0.55667 150. BD*( 1) C 2 - H 11 0.01231 0.52257 151. BD*( 1) C 3 - C 5 0.02392 0.47024 152. BD*( 1) C 3 - H 9 0.02362 0.51774 153. BD*( 1) C 3 - H 12 0.01349 0.55406 154. BD*( 1) C 3 - O 17 0.02935 0.36204 155. BD*( 1) C 4 - C 6 0.01551 0.47395 156. BD*( 1) C 4 - H 8 0.01428 0.53232 157. BD*( 1) C 4 - H 13 0.01103 0.54635 158. BD*( 1) C 5 - C 6 0.01694 0.47515 159. BD*( 1) C 5 - H 10 0.01359 0.52779 160. BD*( 1) C 5 - H 14 0.01358 0.54228 161. BD*( 1) C 6 - H 15 0.01138 0.54817 162. BD*( 1) C 6 - H 16 0.01633 0.53825 ------------------------------- Total Lewis 61.23925 ( 98.7730%) Valence non-Lewis 0.62743 ( 1.0120%) Rydberg non-Lewis 0.13332 ( 0.2150%) ------------------------------- Total unit 1 62.00000 (100.0000%) Charge unit 1 0.00000 Leave Link 607 at Wed Oct 9 13:19:36 2024, MaxMem= 104857600 cpu: 4.6 elap: 0.3 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l701.exe) ... and contract with generalized density number 0. Compute integral second derivatives. R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. Leave Link 701 at Wed Oct 9 13:19:36 2024, MaxMem= 104857600 cpu: 2.1 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 9 13:19:36 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral second derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Oct 9 13:20:06 2024, MaxMem= 104857600 cpu: 477.2 elap: 29.8 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l716.exe) Dipole =-1.51838130D+00 4.06933053D-01 7.69230655D-01 Polarizability= 7.38069445D+01 4.07765809D+00 6.64422573D+01 -2.36577703D+00-2.65459461D-01 5.89643899D+01 Full mass-weighted force constant matrix: Low frequencies --- -13.5643 -0.0008 0.0008 0.0014 10.6287 13.1401 Low frequencies --- 71.9096 112.6634 265.1007 Diagonal vibrational polarizability: 8.4513962 9.3116288 3.6631998 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 -- 71.8549 112.6317 265.0794 Red. masses -- 2.0474 5.2167 2.3315 Frc consts -- 0.0062 0.0390 0.0965 IR Inten -- 0.7113 1.0672 1.5792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.02 0.07 -0.01 -0.04 -0.00 0.03 0.01 2 6 0.05 0.05 -0.06 0.03 0.08 -0.18 0.04 0.01 0.05 3 6 -0.03 0.08 0.03 0.03 0.04 -0.05 -0.02 0.05 0.03 4 6 -0.08 -0.05 0.14 -0.10 -0.03 0.04 -0.02 -0.12 0.05 5 6 0.05 -0.03 -0.14 -0.09 -0.01 0.07 -0.05 0.03 0.07 6 6 0.01 0.04 -0.01 -0.18 0.01 0.06 0.17 -0.12 -0.09 7 1 0.01 0.07 -0.29 -0.02 0.12 -0.40 -0.01 0.05 -0.04 8 1 -0.07 -0.36 0.22 -0.01 -0.18 0.15 -0.13 -0.36 0.02 9 1 -0.09 0.23 -0.02 0.14 0.07 -0.07 0.05 0.08 0.01 10 1 -0.08 -0.14 -0.28 -0.02 -0.05 0.17 0.03 0.29 0.13 11 1 0.27 0.14 -0.02 0.25 0.21 -0.13 0.11 0.05 0.06 12 1 -0.04 0.10 0.17 0.08 0.04 0.01 0.02 0.04 0.08 13 1 -0.26 0.09 0.35 -0.27 0.04 0.12 -0.15 -0.02 0.21 14 1 0.26 -0.05 -0.20 -0.15 -0.02 0.10 -0.23 -0.03 0.19 15 1 0.01 0.04 0.00 -0.22 0.01 0.17 0.31 -0.09 -0.35 16 1 0.07 0.16 0.01 -0.25 0.04 -0.00 0.34 -0.29 0.08 17 8 0.01 -0.01 0.10 -0.05 0.07 -0.20 -0.09 0.08 -0.10 18 8 -0.02 -0.06 -0.06 0.25 -0.15 0.26 -0.02 0.03 -0.01 4 5 6 A A A Frequencies -- 311.1942 384.4195 403.2223 Red. masses -- 2.4897 2.9531 3.7248 Frc consts -- 0.1421 0.2571 0.3568 IR Inten -- 2.1673 0.3968 1.8073 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.03 0.01 -0.08 -0.04 0.15 0.04 0.02 2 6 0.08 -0.03 0.10 -0.13 -0.18 0.03 0.06 -0.07 0.03 3 6 -0.04 0.11 0.06 0.10 0.20 0.09 -0.08 0.05 -0.10 4 6 0.11 -0.06 -0.03 -0.07 -0.05 -0.01 0.01 -0.18 -0.02 5 6 -0.05 -0.14 -0.08 0.07 0.08 0.03 -0.19 0.07 -0.01 6 6 -0.06 -0.07 0.05 -0.06 0.07 -0.10 -0.14 -0.01 -0.08 7 1 0.06 -0.01 0.21 -0.13 -0.17 0.21 -0.05 0.06 0.19 8 1 0.14 0.18 -0.06 -0.11 -0.13 -0.02 0.02 -0.26 0.01 9 1 -0.05 0.34 -0.05 0.23 0.42 -0.03 -0.24 -0.06 -0.04 10 1 -0.20 -0.32 -0.26 0.09 0.11 0.05 0.00 0.21 0.22 11 1 -0.02 -0.09 0.08 -0.21 -0.28 -0.01 -0.02 -0.21 -0.01 12 1 0.08 0.11 0.30 -0.02 0.26 0.41 -0.04 0.02 -0.24 13 1 0.21 -0.17 -0.21 0.02 0.01 0.14 -0.02 -0.12 0.08 14 1 0.26 -0.18 -0.17 0.08 -0.05 0.13 -0.49 0.06 0.11 15 1 -0.07 0.02 0.19 -0.11 0.04 -0.02 -0.11 0.15 0.08 16 1 -0.16 -0.02 -0.04 -0.09 0.11 -0.12 -0.25 -0.06 -0.15 17 8 -0.10 0.12 -0.07 0.04 -0.09 -0.06 0.11 0.06 0.19 18 8 0.01 0.00 -0.03 0.04 0.04 0.01 0.10 0.02 -0.09 7 8 9 A A A Frequencies -- 481.5311 552.0288 604.3824 Red. masses -- 2.9493 3.0236 2.4164 Frc consts -- 0.4029 0.5429 0.5200 IR Inten -- 2.2241 5.9926 5.8068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 0.10 0.02 -0.01 0.20 -0.05 0.04 -0.08 2 6 0.12 0.00 -0.04 0.04 0.08 0.14 0.03 -0.07 -0.10 3 6 -0.04 0.01 -0.03 0.11 -0.02 -0.03 -0.05 -0.09 0.14 4 6 0.10 -0.07 -0.03 -0.01 -0.06 -0.06 0.08 -0.08 -0.04 5 6 -0.06 0.01 -0.02 0.12 0.03 0.01 0.10 0.03 0.04 6 6 -0.03 -0.00 -0.01 -0.07 0.05 -0.13 0.02 0.04 -0.07 7 1 0.17 -0.08 -0.55 0.00 0.11 -0.07 0.04 -0.08 0.04 8 1 0.12 -0.05 -0.02 -0.11 -0.24 -0.10 0.06 -0.35 0.00 9 1 0.04 0.18 -0.11 0.15 -0.14 0.02 -0.06 -0.38 0.27 10 1 0.00 0.04 0.06 0.19 0.09 0.10 -0.03 0.06 -0.16 11 1 0.34 0.43 0.10 0.01 0.37 0.21 -0.02 -0.22 -0.14 12 1 -0.11 0.05 0.16 0.07 -0.03 -0.13 -0.06 -0.13 -0.20 13 1 0.09 -0.07 -0.04 -0.07 0.04 0.11 -0.02 0.05 0.20 14 1 -0.16 0.01 0.01 -0.01 -0.04 0.11 0.26 -0.04 0.03 15 1 -0.04 0.10 0.14 -0.26 0.04 0.27 -0.14 0.04 0.27 16 1 -0.15 -0.00 -0.10 -0.32 0.20 -0.34 -0.22 0.17 -0.28 17 8 0.01 -0.15 -0.03 -0.01 0.06 -0.06 -0.10 0.07 0.03 18 8 -0.06 0.23 0.08 -0.12 -0.13 -0.04 0.02 0.08 0.06 10 11 12 A A A Frequencies -- 708.2114 772.6307 825.3008 Red. masses -- 3.1114 1.8505 1.6162 Frc consts -- 0.9195 0.6509 0.6486 IR Inten -- 4.9682 2.5988 0.2959 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.13 0.14 0.03 0.01 -0.03 0.05 -0.01 -0.03 2 6 -0.01 -0.01 0.02 0.06 0.11 0.05 -0.06 0.01 0.03 3 6 -0.09 -0.05 0.12 -0.05 -0.08 0.04 -0.08 -0.03 0.02 4 6 -0.10 0.07 -0.03 0.02 0.13 -0.01 -0.07 -0.04 0.04 5 6 -0.03 0.05 0.05 -0.05 -0.09 -0.02 0.10 0.00 -0.05 6 6 -0.05 0.05 -0.02 0.02 0.01 -0.06 0.06 -0.03 0.04 7 1 -0.07 0.06 -0.09 0.14 0.04 0.40 -0.17 0.12 -0.16 8 1 -0.09 0.03 -0.01 -0.04 -0.27 0.04 -0.10 0.33 -0.08 9 1 0.02 -0.31 0.22 -0.05 0.22 -0.09 -0.14 0.10 -0.03 10 1 -0.31 -0.16 -0.28 0.05 0.12 0.07 0.25 0.37 0.08 11 1 -0.05 0.25 0.10 -0.25 -0.10 -0.03 0.15 0.11 0.07 12 1 -0.16 -0.08 -0.17 0.00 -0.06 0.37 -0.08 -0.02 0.12 13 1 -0.08 0.09 0.02 -0.24 0.30 0.23 0.12 -0.23 -0.27 14 1 0.40 0.00 -0.09 -0.27 -0.07 0.05 -0.26 0.04 0.06 15 1 0.03 -0.04 -0.30 -0.10 -0.02 0.16 -0.11 -0.10 0.33 16 1 0.13 -0.11 0.15 -0.13 0.10 -0.19 -0.03 0.32 -0.10 17 8 -0.05 -0.04 -0.06 -0.02 -0.09 -0.02 -0.06 -0.00 0.00 18 8 0.11 0.07 -0.12 0.05 0.01 -0.02 0.07 0.01 -0.04 13 14 15 A A A Frequencies -- 851.2534 858.2545 917.5025 Red. masses -- 2.4115 2.7711 2.4725 Frc consts -- 1.0296 1.2026 1.2263 IR Inten -- 0.6119 12.4775 3.9461 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 0.14 0.05 -0.08 0.13 -0.01 -0.04 -0.03 2 6 -0.07 0.01 -0.14 -0.01 -0.18 -0.12 0.16 -0.01 0.04 3 6 -0.03 0.06 -0.09 0.05 -0.06 0.00 -0.05 0.12 -0.10 4 6 0.03 -0.04 -0.08 -0.01 0.13 0.04 -0.07 0.09 0.02 5 6 0.06 0.04 0.02 -0.00 -0.13 -0.05 0.17 0.00 0.02 6 6 0.09 -0.06 0.18 -0.02 0.07 -0.05 -0.10 -0.12 -0.02 7 1 -0.04 -0.01 0.21 0.09 -0.29 -0.21 0.28 -0.12 0.17 8 1 0.12 -0.38 0.06 0.14 0.09 0.17 0.02 0.07 0.10 9 1 -0.09 0.15 -0.13 -0.12 0.14 -0.08 -0.12 -0.08 -0.01 10 1 0.08 -0.04 0.05 0.23 0.10 0.22 0.28 -0.05 0.18 11 1 -0.51 -0.00 -0.18 0.02 -0.04 -0.08 0.06 -0.18 -0.01 12 1 -0.08 0.09 0.01 0.32 -0.10 0.18 -0.29 0.14 -0.33 13 1 -0.33 0.08 0.04 0.10 0.17 0.16 -0.14 0.08 -0.03 14 1 0.04 0.22 -0.11 -0.40 -0.10 0.09 0.06 -0.09 0.13 15 1 0.01 -0.08 0.33 -0.03 -0.09 -0.23 -0.21 -0.43 -0.21 16 1 -0.06 -0.05 0.06 0.16 0.15 0.06 0.01 -0.12 0.06 17 8 -0.02 0.02 -0.01 -0.04 0.16 0.03 -0.08 -0.02 0.04 18 8 -0.03 0.02 -0.02 -0.03 0.03 -0.01 0.01 0.04 0.01 16 17 18 A A A Frequencies -- 971.4486 1024.9200 1049.3496 Red. masses -- 1.8303 1.7608 1.9191 Frc consts -- 1.0177 1.0898 1.2451 IR Inten -- 13.5670 13.4951 7.2570 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.08 -0.00 -0.05 0.03 -0.02 0.02 0.02 2 6 0.08 0.09 -0.10 -0.01 0.00 -0.04 0.12 -0.07 0.01 3 6 0.03 -0.04 0.06 0.01 0.12 0.05 0.01 -0.08 0.04 4 6 -0.03 -0.11 0.05 -0.01 0.07 0.07 -0.12 0.02 -0.06 5 6 0.02 0.03 -0.06 -0.10 -0.03 -0.04 -0.03 0.12 -0.02 6 6 -0.08 0.04 -0.02 0.07 -0.09 -0.02 0.00 -0.06 0.05 7 1 0.02 0.18 0.40 0.13 -0.13 0.05 0.23 -0.18 0.02 8 1 0.27 0.23 0.19 0.01 0.14 0.07 -0.16 0.00 -0.08 9 1 0.09 -0.04 0.06 0.11 -0.31 0.22 0.03 0.15 -0.07 10 1 0.07 0.20 -0.02 -0.17 0.31 -0.21 -0.20 0.27 -0.29 11 1 -0.24 -0.26 -0.22 -0.09 -0.04 -0.06 0.16 -0.19 -0.01 12 1 -0.06 -0.02 0.09 0.05 0.06 -0.40 0.20 -0.10 0.27 13 1 -0.00 -0.25 -0.23 -0.09 0.00 -0.10 -0.18 -0.01 -0.14 14 1 -0.10 -0.07 0.06 -0.02 -0.31 0.15 0.03 0.40 -0.26 15 1 0.07 0.09 -0.27 -0.05 -0.03 0.34 -0.15 -0.26 0.09 16 1 0.23 0.16 0.19 -0.08 0.25 -0.20 -0.07 0.00 -0.02 17 8 -0.01 -0.04 -0.04 0.07 -0.00 -0.03 0.07 0.04 -0.02 18 8 -0.05 0.00 0.01 -0.03 -0.00 0.01 -0.03 -0.01 0.02 19 20 21 A A A Frequencies -- 1099.2228 1109.8735 1158.9088 Red. masses -- 2.1118 1.8771 3.0490 Frc consts -- 1.5034 1.3623 2.4127 IR Inten -- 20.0354 10.9871 43.8095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.11 -0.10 -0.03 0.03 -0.04 0.02 -0.08 -0.03 2 6 0.06 0.01 0.08 -0.08 -0.02 0.06 -0.06 0.07 -0.02 3 6 0.12 0.03 0.04 -0.04 -0.00 0.09 0.21 -0.04 -0.07 4 6 -0.05 -0.04 -0.10 0.12 0.01 -0.02 0.07 0.02 0.12 5 6 -0.03 -0.02 -0.09 0.04 0.03 -0.10 -0.05 0.11 -0.02 6 6 -0.00 0.06 0.10 -0.11 -0.06 0.05 -0.03 -0.12 -0.07 7 1 0.21 -0.14 0.02 -0.05 -0.05 -0.16 -0.09 0.10 0.08 8 1 -0.12 -0.15 -0.12 0.42 -0.17 0.26 0.15 0.14 0.15 9 1 0.06 -0.16 0.13 -0.06 -0.06 0.12 0.26 -0.00 -0.09 10 1 0.13 0.02 0.11 0.08 0.36 -0.11 -0.20 0.14 -0.24 11 1 -0.25 0.26 0.12 -0.18 0.35 0.14 -0.16 0.13 -0.01 12 1 0.24 -0.02 -0.17 -0.03 -0.02 -0.04 0.31 -0.04 0.09 13 1 -0.41 -0.03 -0.23 -0.08 0.13 0.14 0.20 -0.02 0.10 14 1 -0.22 0.00 -0.04 -0.17 0.06 -0.04 0.08 0.29 -0.22 15 1 0.22 0.33 -0.03 -0.12 -0.29 -0.23 -0.18 -0.29 0.02 16 1 0.13 0.12 0.18 0.05 -0.10 0.18 -0.18 -0.18 -0.17 17 8 -0.08 0.02 0.05 0.07 0.01 -0.04 -0.18 -0.02 0.10 18 8 0.04 0.03 0.00 0.01 -0.02 -0.00 0.05 0.03 -0.02 22 23 24 A A A Frequencies -- 1195.9364 1218.0272 1248.9315 Red. masses -- 1.5596 1.6768 1.3443 Frc consts -- 1.3142 1.4657 1.2354 IR Inten -- 38.3338 75.8320 10.8495 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.05 0.03 0.10 0.02 0.02 0.09 0.02 2 6 -0.02 -0.01 -0.02 0.01 -0.07 0.04 -0.05 -0.03 0.00 3 6 0.08 0.03 0.08 0.06 0.01 -0.08 0.02 -0.07 -0.02 4 6 0.01 0.06 -0.03 -0.02 0.02 -0.12 0.00 0.04 0.04 5 6 -0.00 -0.00 -0.12 -0.04 -0.04 0.04 0.02 0.05 -0.03 6 6 -0.02 -0.03 0.06 0.02 0.02 0.04 -0.03 -0.06 -0.02 7 1 -0.21 0.19 0.01 -0.24 0.17 -0.09 0.27 -0.36 -0.13 8 1 -0.19 -0.11 -0.15 0.34 -0.13 0.20 0.07 0.03 0.09 9 1 -0.01 -0.16 0.17 0.19 -0.04 -0.06 0.24 0.03 -0.07 10 1 0.16 -0.00 0.11 -0.17 0.26 -0.19 0.03 -0.01 0.00 11 1 0.47 -0.40 -0.08 0.27 -0.10 0.05 0.00 0.03 0.02 12 1 -0.12 0.04 -0.13 -0.12 0.05 0.03 -0.42 0.04 0.18 13 1 0.10 0.12 0.14 -0.15 0.10 -0.00 -0.27 -0.02 -0.18 14 1 -0.26 0.14 -0.13 0.10 -0.19 0.11 0.08 -0.19 0.13 15 1 0.08 0.11 0.04 -0.05 -0.14 -0.02 0.22 0.43 0.10 16 1 -0.16 -0.32 0.01 0.22 0.47 0.10 -0.09 -0.17 -0.05 17 8 -0.04 -0.05 -0.02 -0.07 -0.05 0.03 -0.02 0.01 0.02 18 8 -0.02 0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.02 25 26 27 A A A Frequencies -- 1289.3131 1299.2519 1313.3156 Red. masses -- 1.3074 1.1694 1.3622 Frc consts -- 1.2804 1.1631 1.3843 IR Inten -- 26.6085 0.8344 39.2394 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.11 0.01 0.00 -0.00 0.00 -0.03 -0.06 -0.03 2 6 0.02 -0.02 -0.02 0.01 0.02 -0.03 0.07 -0.07 -0.01 3 6 0.04 0.02 0.03 -0.01 -0.01 -0.05 -0.03 -0.03 0.01 4 6 -0.05 -0.03 -0.00 0.02 -0.01 -0.01 -0.00 0.03 0.01 5 6 -0.04 -0.03 -0.01 0.02 -0.02 -0.01 -0.03 0.03 -0.06 6 6 0.04 0.01 -0.00 -0.05 0.02 0.08 0.03 0.00 0.01 7 1 0.25 -0.25 -0.08 0.11 -0.07 0.02 -0.41 0.42 0.12 8 1 -0.05 0.02 -0.03 -0.42 -0.09 -0.32 -0.02 0.01 0.01 9 1 0.12 -0.12 0.09 0.25 -0.00 -0.08 0.55 -0.07 -0.03 10 1 0.02 -0.24 0.13 -0.07 0.43 -0.23 0.06 -0.21 0.12 11 1 -0.30 0.22 0.02 -0.11 0.03 -0.03 -0.12 0.19 0.04 12 1 -0.37 0.10 -0.02 -0.07 0.01 0.07 -0.34 0.04 0.13 13 1 0.36 -0.03 0.17 0.35 0.04 0.24 -0.06 0.02 -0.04 14 1 -0.19 0.27 -0.20 0.07 -0.29 0.18 -0.06 -0.11 0.06 15 1 -0.13 -0.26 0.01 -0.01 -0.03 -0.07 -0.05 -0.13 0.03 16 1 0.06 0.19 -0.02 0.02 -0.09 0.15 -0.07 -0.07 -0.06 17 8 -0.02 -0.03 -0.00 -0.00 0.01 0.02 0.03 0.06 0.02 18 8 0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.01 0.01 0.02 28 29 30 A A A Frequencies -- 1338.2948 1374.2513 1384.9787 Red. masses -- 1.4812 1.5133 1.4304 Frc consts -- 1.5631 1.6839 1.6165 IR Inten -- 55.1248 58.7593 6.9615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.09 0.01 -0.03 -0.10 -0.02 0.00 0.04 0.01 2 6 -0.10 0.10 0.02 -0.01 0.06 0.02 -0.01 0.02 0.02 3 6 -0.03 -0.01 0.01 -0.03 -0.01 0.00 -0.04 0.00 -0.01 4 6 0.08 -0.03 -0.01 -0.10 -0.01 -0.09 -0.07 -0.03 -0.04 5 6 -0.03 0.02 -0.02 0.02 -0.01 0.01 -0.03 0.08 -0.08 6 6 -0.00 0.02 0.00 -0.01 -0.08 -0.00 0.07 0.06 0.04 7 1 0.24 -0.24 0.02 0.07 -0.01 0.11 0.13 -0.13 -0.06 8 1 -0.05 -0.11 -0.09 0.38 0.09 0.26 0.25 0.04 0.18 9 1 0.39 -0.06 -0.01 0.19 0.04 -0.05 0.11 -0.10 0.03 10 1 0.02 -0.22 0.10 0.02 0.05 -0.01 0.13 -0.18 0.19 11 1 0.38 -0.35 -0.06 0.13 -0.07 0.01 0.00 -0.06 -0.01 12 1 -0.15 0.02 0.07 -0.10 0.01 -0.03 0.44 -0.09 0.10 13 1 -0.16 -0.04 -0.11 0.45 0.13 0.41 0.16 -0.01 0.10 14 1 -0.07 0.03 -0.02 -0.01 0.13 -0.09 0.12 -0.42 0.26 15 1 -0.17 -0.33 -0.11 0.21 0.39 0.15 -0.13 -0.24 0.07 16 1 0.16 0.30 0.07 0.05 0.08 0.01 -0.15 -0.32 -0.04 17 8 0.02 0.05 0.01 0.03 0.05 0.01 -0.02 -0.03 0.00 18 8 0.01 0.01 -0.01 0.00 0.01 0.00 0.01 -0.00 -0.01 31 32 33 A A A Frequencies -- 1397.3267 1421.9500 1459.4810 Red. masses -- 1.5140 1.4524 1.0789 Frc consts -- 1.7417 1.7302 1.3541 IR Inten -- 1.6782 9.7991 1.7741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.01 0.07 0.02 -0.00 0.01 -0.00 2 6 0.01 -0.01 -0.01 0.01 -0.03 -0.02 -0.02 -0.02 -0.04 3 6 0.04 -0.05 0.02 -0.12 0.05 -0.02 -0.00 -0.00 0.01 4 6 0.03 0.03 -0.01 0.03 0.03 0.02 -0.02 0.03 0.01 5 6 -0.04 0.14 -0.04 0.04 0.00 0.00 0.04 0.01 0.01 6 6 -0.04 -0.12 0.02 -0.05 -0.07 -0.03 0.00 0.01 0.00 7 1 -0.06 0.07 -0.01 -0.03 0.00 0.01 0.07 -0.07 0.44 8 1 -0.19 -0.11 -0.14 -0.13 -0.07 -0.08 0.02 -0.38 0.12 9 1 -0.38 0.15 -0.02 0.49 -0.26 0.08 0.03 0.15 -0.06 10 1 0.05 -0.33 0.18 0.11 -0.09 0.10 -0.17 -0.17 -0.22 11 1 -0.05 0.04 -0.00 -0.02 0.07 0.01 0.30 0.32 0.10 12 1 0.03 -0.05 -0.00 0.58 -0.08 0.14 0.05 -0.03 -0.18 13 1 0.19 0.07 0.14 0.01 0.01 -0.03 0.24 -0.17 -0.27 14 1 0.14 -0.28 0.22 -0.01 0.22 -0.14 -0.29 -0.03 0.15 15 1 0.05 0.04 0.04 0.11 0.22 0.02 -0.02 -0.00 0.02 16 1 0.24 0.52 0.10 0.15 0.23 0.06 0.01 -0.05 0.02 17 8 0.00 -0.00 -0.01 -0.02 -0.04 0.01 -0.01 -0.01 0.00 18 8 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 34 35 36 A A A Frequencies -- 1466.8677 1485.4656 1498.8348 Red. masses -- 1.0860 1.1083 1.0885 Frc consts -- 1.3768 1.4409 1.4407 IR Inten -- 6.4422 21.5774 6.0959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.01 0.03 0.00 -0.00 -0.01 -0.00 2 6 -0.02 -0.01 -0.03 -0.01 -0.03 -0.04 0.00 0.00 0.01 3 6 0.00 -0.01 0.01 -0.00 -0.01 0.02 0.01 -0.00 0.00 4 6 -0.00 0.01 0.01 0.02 -0.06 -0.02 0.00 0.02 0.00 5 6 -0.07 -0.03 -0.01 -0.00 0.01 -0.01 -0.02 -0.01 -0.01 6 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 0.02 -0.07 7 1 0.05 -0.05 0.30 0.05 -0.06 0.34 -0.02 0.02 -0.03 8 1 -0.01 -0.15 0.04 -0.03 0.51 -0.17 -0.01 -0.14 0.03 9 1 -0.03 0.02 -0.00 0.09 0.20 -0.09 -0.03 -0.02 0.01 10 1 0.30 0.32 0.39 0.00 -0.03 0.01 0.07 0.09 0.10 11 1 0.20 0.21 0.07 0.23 0.26 0.08 -0.02 -0.02 -0.00 12 1 -0.05 -0.01 -0.02 0.05 -0.05 -0.24 -0.05 0.01 0.03 13 1 0.08 -0.08 -0.12 -0.34 0.22 0.36 0.06 -0.04 -0.10 14 1 0.54 0.01 -0.25 -0.01 -0.02 0.02 0.13 0.01 -0.08 15 1 0.04 -0.03 -0.15 -0.07 -0.04 0.12 -0.29 0.02 0.57 16 1 -0.12 0.07 -0.10 0.11 -0.04 0.09 0.49 -0.29 0.41 17 8 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 18 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1515.5402 1881.9545 3055.1264 Red. masses -- 1.0847 12.0532 1.0627 Frc consts -- 1.4679 25.1518 5.8443 IR Inten -- 8.7831 363.5896 15.0372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.01 0.68 -0.02 -0.41 -0.00 -0.00 0.00 2 6 -0.01 -0.01 -0.02 -0.05 0.03 0.04 0.00 -0.00 0.01 3 6 0.02 0.03 -0.06 -0.03 -0.02 0.01 0.00 0.00 -0.02 4 6 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.02 5 6 0.01 0.01 0.00 0.00 0.00 -0.00 -0.05 -0.01 0.00 6 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 7 1 0.03 -0.03 0.26 0.16 -0.15 -0.13 -0.03 -0.03 0.01 8 1 0.01 0.11 -0.03 0.01 -0.00 0.02 -0.18 0.05 0.23 9 1 -0.30 -0.54 0.24 0.09 0.02 -0.01 0.02 0.10 0.21 10 1 -0.05 -0.03 -0.07 0.02 -0.02 0.03 0.51 -0.09 -0.39 11 1 0.19 0.19 0.06 -0.07 0.07 0.04 0.01 0.04 -0.14 12 1 -0.07 0.11 0.59 -0.00 -0.04 -0.01 -0.03 -0.12 0.01 13 1 -0.05 0.05 0.09 0.03 -0.01 -0.01 0.02 0.08 -0.04 14 1 -0.07 -0.02 0.05 0.01 -0.01 -0.00 0.11 0.26 0.34 15 1 -0.00 0.00 0.02 -0.00 0.01 0.00 -0.21 0.12 -0.09 16 1 0.02 -0.01 0.02 0.00 0.00 -0.00 0.22 -0.06 -0.27 17 8 0.01 0.01 -0.01 -0.02 0.02 0.02 0.00 0.00 -0.00 18 8 -0.01 0.00 0.00 -0.44 -0.00 0.26 0.00 0.00 -0.00 40 41 42 A A A Frequencies -- 3055.9325 3058.6718 3068.2990 Red. masses -- 1.0670 1.0650 1.0681 Frc consts -- 5.8710 5.8706 5.9244 IR Inten -- 27.5038 22.3933 16.8970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 -0.00 0.02 3 6 -0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 -0.00 -0.06 4 6 0.03 -0.04 -0.04 0.01 -0.02 -0.01 -0.01 0.01 0.01 5 6 0.03 0.01 -0.01 -0.02 0.00 0.01 0.02 0.01 0.01 6 6 -0.02 0.01 0.02 0.01 0.01 -0.06 -0.00 -0.00 0.01 7 1 -0.06 -0.06 0.01 -0.04 -0.04 0.01 -0.06 -0.06 0.01 8 1 -0.44 0.12 0.58 -0.15 0.04 0.20 0.10 -0.03 -0.13 9 1 -0.01 -0.03 -0.07 0.02 0.10 0.21 0.07 0.33 0.72 10 1 -0.31 0.05 0.23 0.22 -0.04 -0.16 -0.17 0.03 0.13 11 1 0.02 0.07 -0.22 0.01 0.04 -0.13 0.03 0.08 -0.27 12 1 0.01 0.05 -0.00 -0.02 -0.09 0.00 -0.06 -0.27 0.02 13 1 0.07 0.30 -0.16 0.05 0.22 -0.12 -0.03 -0.12 0.07 14 1 -0.05 -0.12 -0.15 -0.00 0.01 0.01 -0.07 -0.17 -0.21 15 1 0.03 -0.02 0.02 0.35 -0.21 0.14 -0.05 0.03 -0.02 16 1 0.16 -0.04 -0.20 -0.45 0.12 0.56 0.08 -0.02 -0.10 17 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 18 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 43 44 45 A A A Frequencies -- 3079.8869 3107.7463 3113.4989 Red. masses -- 1.0681 1.0974 1.0997 Frc consts -- 5.9696 6.2446 6.2811 IR Inten -- 22.0087 27.3209 13.6566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.01 0.00 -0.07 -0.00 -0.00 0.00 0.01 0.01 0.00 3 6 0.00 0.00 -0.02 0.00 0.01 -0.00 0.00 0.01 -0.00 4 6 0.01 -0.02 -0.00 -0.00 0.01 0.00 -0.03 -0.05 0.05 5 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.01 -0.02 -0.03 6 6 -0.01 0.00 0.01 -0.06 0.03 -0.00 0.02 -0.01 0.00 7 1 0.21 0.21 -0.03 0.01 0.01 -0.00 -0.13 -0.13 0.01 8 1 -0.11 0.03 0.14 0.05 -0.01 -0.07 0.22 -0.07 -0.29 9 1 0.03 0.13 0.28 0.00 0.02 0.03 0.00 0.01 0.03 10 1 -0.02 0.00 0.01 -0.20 0.03 0.14 -0.20 0.03 0.14 11 1 -0.09 -0.23 0.80 0.00 0.01 -0.02 0.00 0.01 -0.02 12 1 -0.03 -0.13 0.01 -0.03 -0.16 0.02 -0.02 -0.09 0.01 13 1 0.04 0.18 -0.09 -0.02 -0.08 0.04 0.14 0.67 -0.33 14 1 -0.02 -0.05 -0.06 0.16 0.33 0.42 0.09 0.18 0.23 15 1 0.03 -0.02 0.02 0.56 -0.34 0.25 -0.21 0.13 -0.10 16 1 0.05 -0.01 -0.07 0.17 -0.05 -0.23 -0.04 0.01 0.06 17 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 18 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 46 47 48 A A A Frequencies -- 3117.6015 3143.8245 3159.8857 Red. masses -- 1.1031 1.1019 1.0980 Frc consts -- 6.3168 6.4168 6.4596 IR Inten -- 39.0899 30.3592 8.2912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.06 -0.06 0.03 3 6 0.00 0.02 -0.01 -0.02 -0.09 -0.02 0.00 0.01 0.00 4 6 0.02 0.02 -0.03 0.00 0.00 -0.00 -0.01 -0.01 0.01 5 6 0.02 -0.03 -0.05 -0.00 -0.01 -0.02 0.00 0.00 0.00 6 6 0.05 -0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 0.08 0.08 -0.01 0.06 0.06 -0.00 0.65 0.65 -0.04 8 1 -0.17 0.06 0.23 -0.00 0.00 0.00 0.05 -0.02 -0.07 9 1 0.00 0.02 0.04 0.03 0.14 0.33 -0.00 -0.02 -0.04 10 1 -0.32 0.05 0.23 -0.07 0.01 0.05 0.01 -0.00 -0.01 11 1 -0.00 -0.01 0.04 -0.00 -0.00 0.00 0.02 0.08 -0.32 12 1 -0.04 -0.20 0.02 0.17 0.87 -0.09 -0.01 -0.06 0.01 13 1 -0.06 -0.31 0.15 -0.00 -0.00 0.00 0.03 0.16 -0.08 14 1 0.14 0.29 0.36 0.06 0.13 0.16 -0.01 -0.01 -0.02 15 1 -0.33 0.20 -0.15 -0.00 -0.00 0.00 -0.01 0.00 -0.00 16 1 -0.23 0.06 0.31 -0.02 0.00 0.02 0.01 -0.00 -0.01 17 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -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 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Molecular mass: 114.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 595.82568 895.043441207.61736 X 0.99899 0.03904 0.02215 Y -0.03895 0.99923 -0.00425 Z -0.02230 0.00338 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14537 0.09677 0.07172 Rotational constants (GHZ): 3.02898 2.01637 1.49446 Zero-point vibrational energy 414406.9 (Joules/Mol) 99.04561 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.38 162.05 381.39 447.74 553.09 (Kelvin) 580.15 692.82 794.25 869.57 1018.96 1111.64 1187.42 1224.76 1234.84 1320.08 1397.70 1474.63 1509.78 1581.54 1596.86 1667.41 1720.69 1752.47 1796.93 1855.03 1869.33 1889.57 1925.51 1977.24 1992.68 2010.44 2045.87 2099.87 2110.50 2137.25 2156.49 2180.52 2707.71 4395.65 4396.81 4400.75 4414.60 4431.27 4471.35 4479.63 4485.53 4523.26 4546.37 Zero-point correction= 0.157839 (Hartree/Particle) Thermal correction to Energy= 0.165027 Thermal correction to Enthalpy= 0.165971 Thermal correction to Gibbs Free Energy= 0.126054 Sum of electronic and zero-point Energies= -384.861454 Sum of electronic and thermal Energies= -384.854267 Sum of electronic and thermal Enthalpies= -384.853323 Sum of electronic and thermal Free Energies= -384.893239 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 103.556 27.268 84.011 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.110 Rotational 0.889 2.981 27.956 Vibrational 101.778 21.307 15.945 Vibration 1 0.598 1.967 4.102 Vibration 2 0.607 1.939 3.223 Vibration 3 0.671 1.737 1.628 Vibration 4 0.700 1.652 1.356 Vibration 5 0.753 1.503 1.022 Vibration 6 0.769 1.463 0.951 Vibration 7 0.838 1.291 0.706 Vibration 8 0.907 1.135 0.540 Vibration 9 0.963 1.023 0.442 Q Log10(Q) Ln(Q) Total Bot 0.104515D-57 -57.980820 -133.505773 Total V=0 0.416988D+15 14.620123 33.664078 Vib (Bot) 0.759779D-71 -71.119312 -163.758269 Vib (Bot) 1 0.286953D+01 0.457811 1.054149 Vib (Bot) 2 0.181739D+01 0.259448 0.597401 Vib (Bot) 3 0.730884D+00 -0.136151 -0.313500 Vib (Bot) 4 0.607214D+00 -0.216658 -0.498874 Vib (Bot) 5 0.468875D+00 -0.328943 -0.757419 Vib (Bot) 6 0.440984D+00 -0.355577 -0.818746 Vib (Bot) 7 0.346866D+00 -0.459839 -1.058818 Vib (Bot) 8 0.283729D+00 -0.547097 -1.259736 Vib (Bot) 9 0.245947D+00 -0.609158 -1.402639 Vib (V=0) 0.303132D+02 1.481631 3.411582 Vib (V=0) 1 0.341277D+01 0.533107 1.227524 Vib (V=0) 2 0.238491D+01 0.377473 0.869163 Vib (V=0) 3 0.138555D+01 0.141621 0.326094 Vib (V=0) 4 0.128658D+01 0.109437 0.251988 Vib (V=0) 5 0.118545D+01 0.073884 0.170124 Vib (V=0) 6 0.116668D+01 0.066953 0.154165 Vib (V=0) 7 0.110854D+01 0.044750 0.103040 Vib (V=0) 8 0.107489D+01 0.031365 0.072221 Vib (V=0) 9 0.105722D+01 0.024164 0.055639 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.478851D+08 7.680200 17.684314 Rotational 0.287271D+06 5.458292 12.568182 E-COPROLACTONA IR Spectrum 3333333333 1 1111111111111111 111 11 1111100000 8 5444443333322221 110 00 9 9888 7 7 6 5 4 43 3 2 1 6411086555 8 1986529873198419 519 42 7 1552 7 0 0 5 8 08 1 6 1 7 0483808965 2 6957927548399986 909 95 1 8815 3 8 4 2 2 34 1 5 3 2 XXXXXXXXXX X XXXXXXXXXXXXXXXX XXX XX X XXXX X X X X X XX X X X X XX X X X XXX XX X X XX X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040034 0.000010682 -0.000005797 2 6 0.000000960 -0.000016165 0.000010395 3 6 -0.000029277 0.000011896 -0.000015335 4 6 -0.000001977 0.000011407 0.000000371 5 6 0.000009552 -0.000012700 0.000007340 6 6 -0.000002076 0.000004039 -0.000004756 7 1 -0.000004022 0.000002113 -0.000002570 8 1 0.000000489 0.000002325 0.000003726 9 1 0.000000303 0.000002119 0.000009946 10 1 0.000001188 0.000001238 0.000003394 11 1 0.000007916 0.000007424 -0.000004944 12 1 0.000003194 0.000000414 -0.000001264 13 1 -0.000002900 -0.000000251 0.000001621 14 1 0.000001767 -0.000004090 0.000001659 15 1 -0.000001145 -0.000002950 0.000005846 16 1 -0.000001245 -0.000001278 -0.000001817 17 8 0.000001672 -0.000017217 0.000012540 18 8 -0.000024434 0.000000995 -0.000020355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040034 RMS 0.000010283 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Wed Oct 9 13:20:06 2024, MaxMem= 104857600 cpu: 0.5 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000031409 RMS 0.000005390 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 --- 0.00055 0.00334 0.00500 0.01456 0.02453 Eigenvalues --- 0.02553 0.03474 0.03791 0.03817 0.03944 Eigenvalues --- 0.04326 0.04451 0.04949 0.05148 0.06451 Eigenvalues --- 0.07105 0.07434 0.07597 0.07991 0.08668 Eigenvalues --- 0.09706 0.10138 0.10714 0.11182 0.12255 Eigenvalues --- 0.17929 0.19978 0.20881 0.22541 0.23930 Eigenvalues --- 0.26398 0.26628 0.27794 0.29713 0.31138 Eigenvalues --- 0.32698 0.33355 0.33424 0.33577 0.33780 Eigenvalues --- 0.34045 0.34134 0.34178 0.34380 0.35159 Eigenvalues --- 0.35373 0.40978 0.93550 Angle between quadratic step and forces= 76.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023690 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 1.04D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87475 0.00001 0.00000 0.00005 0.00005 2.87480 R2 2.56433 -0.00002 0.00000 -0.00005 -0.00005 2.56428 R3 2.27034 0.00003 0.00000 0.00003 0.00003 2.27037 R4 2.93371 -0.00001 0.00000 -0.00003 -0.00003 2.93368 R5 2.07128 0.00000 0.00000 0.00001 0.00001 2.07129 R6 2.08158 0.00001 0.00000 0.00002 0.00002 2.08161 R7 2.88452 0.00001 0.00000 0.00007 0.00007 2.88458 R8 2.08261 0.00001 0.00000 0.00002 0.00002 2.08263 R9 2.07414 0.00000 0.00000 0.00001 0.00001 2.07415 R10 2.69416 -0.00002 0.00000 -0.00006 -0.00006 2.69410 R11 2.89384 0.00000 0.00000 0.00002 0.00002 2.89386 R12 2.08325 0.00000 0.00000 0.00001 0.00001 2.08326 R13 2.07848 0.00000 0.00000 0.00001 0.00001 2.07849 R14 2.89384 -0.00000 0.00000 -0.00001 -0.00001 2.89384 R15 2.08486 0.00000 0.00000 0.00000 0.00000 2.08486 R16 2.08043 0.00000 0.00000 0.00001 0.00001 2.08044 R17 2.08035 0.00000 0.00000 0.00001 0.00001 2.08037 R18 2.08470 0.00000 0.00000 0.00001 0.00001 2.08470 A1 2.05651 -0.00001 0.00000 -0.00002 -0.00002 2.05650 A2 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A3 2.06953 0.00000 0.00000 0.00002 0.00002 2.06955 A4 2.00838 0.00001 0.00000 0.00006 0.00006 2.00844 A5 1.83702 -0.00000 0.00000 0.00001 0.00001 1.83703 A6 1.88361 -0.00001 0.00000 -0.00008 -0.00008 1.88353 A7 1.93425 -0.00000 0.00000 0.00003 0.00003 1.93428 A8 1.93170 -0.00000 0.00000 -0.00001 -0.00001 1.93169 A9 1.86093 0.00000 0.00000 -0.00000 -0.00000 1.86093 A10 1.93661 -0.00000 0.00000 -0.00006 -0.00006 1.93655 A11 1.93713 -0.00000 0.00000 0.00002 0.00002 1.93715 A12 1.95882 0.00001 0.00000 -0.00001 -0.00001 1.95881 A13 1.86906 0.00000 0.00000 -0.00001 -0.00001 1.86905 A14 1.92493 0.00000 0.00000 0.00004 0.00004 1.92498 A15 1.83266 -0.00000 0.00000 0.00002 0.00002 1.83268 A16 2.00368 -0.00000 0.00000 0.00004 0.00004 2.00372 A17 1.91003 0.00000 0.00000 0.00000 0.00000 1.91003 A18 1.89215 0.00000 0.00000 0.00000 0.00000 1.89215 A19 1.91227 -0.00000 0.00000 -0.00001 -0.00001 1.91226 A20 1.88636 0.00000 0.00000 -0.00003 -0.00003 1.88633 A21 1.85318 -0.00000 0.00000 -0.00001 -0.00001 1.85317 A22 1.96965 -0.00001 0.00000 -0.00010 -0.00010 1.96954 A23 1.87877 0.00000 0.00000 0.00002 0.00002 1.87879 A24 1.91545 0.00000 0.00000 0.00003 0.00003 1.91548 A25 1.92642 0.00000 0.00000 0.00003 0.00003 1.92645 A26 1.90516 0.00000 0.00000 0.00001 0.00001 1.90517 A27 1.86547 -0.00000 0.00000 0.00002 0.00002 1.86548 A28 1.99379 -0.00001 0.00000 0.00000 0.00000 1.99379 A29 1.90749 -0.00000 0.00000 -0.00003 -0.00003 1.90746 A30 1.89953 0.00000 0.00000 0.00002 0.00002 1.89955 A31 1.90455 0.00000 0.00000 0.00002 0.00002 1.90457 A32 1.90577 0.00000 0.00000 -0.00002 -0.00002 1.90575 A33 1.84702 -0.00000 0.00000 0.00001 0.00001 1.84703 A34 2.09131 -0.00000 0.00000 0.00000 0.00000 2.09131 D1 -1.11652 -0.00000 0.00000 0.00034 0.00034 -1.11617 D2 3.03208 -0.00000 0.00000 0.00027 0.00027 3.03235 D3 1.04993 -0.00000 0.00000 0.00030 0.00030 1.05024 D4 2.04506 0.00000 0.00000 0.00028 0.00028 2.04534 D5 -0.08952 -0.00000 0.00000 0.00020 0.00020 -0.08932 D6 -2.07167 -0.00000 0.00000 0.00024 0.00024 -2.07143 D7 0.07698 -0.00000 0.00000 -0.00077 -0.00077 0.07620 D8 -3.08358 -0.00001 0.00000 -0.00071 -0.00071 -3.08429 D9 0.22585 -0.00000 0.00000 0.00025 0.00025 0.22610 D10 2.38413 -0.00000 0.00000 0.00027 0.00027 2.38440 D11 -1.88499 -0.00000 0.00000 0.00026 0.00026 -1.88474 D12 2.30724 0.00000 0.00000 0.00032 0.00032 2.30756 D13 -1.81766 0.00000 0.00000 0.00034 0.00034 -1.81732 D14 0.19641 0.00000 0.00000 0.00033 0.00033 0.19673 D15 -1.91505 0.00000 0.00000 0.00032 0.00032 -1.91473 D16 0.24322 0.00000 0.00000 0.00035 0.00035 0.24357 D17 2.25729 0.00000 0.00000 0.00033 0.00033 2.25762 D18 1.37519 0.00000 0.00000 0.00023 0.00023 1.37543 D19 -0.75484 0.00000 0.00000 0.00025 0.00025 -0.75459 D20 -2.77900 0.00000 0.00000 0.00020 0.00020 -2.77880 D21 -2.83197 -0.00000 0.00000 0.00020 0.00020 -2.83178 D22 1.32118 -0.00000 0.00000 0.00021 0.00021 1.32139 D23 -0.70298 -0.00000 0.00000 0.00016 0.00016 -0.70282 D24 -0.78727 -0.00000 0.00000 0.00023 0.00023 -0.78704 D25 -2.91731 -0.00000 0.00000 0.00024 0.00024 -2.91706 D26 1.34172 -0.00000 0.00000 0.00020 0.00020 1.34191 D27 1.32430 0.00001 0.00000 0.00049 0.00049 1.32480 D28 -0.84466 0.00001 0.00000 0.00055 0.00055 -0.84411 D29 -2.85271 0.00001 0.00000 0.00053 0.00053 -2.85218 D30 1.12334 0.00000 0.00000 -0.00009 -0.00009 1.12325 D31 -3.02076 -0.00000 0.00000 -0.00009 -0.00009 -3.02084 D32 -1.01133 0.00000 0.00000 -0.00008 -0.00008 -1.01142 D33 -1.03374 0.00000 0.00000 -0.00012 -0.00012 -1.03386 D34 1.10534 -0.00000 0.00000 -0.00011 -0.00011 1.10523 D35 3.11476 0.00000 0.00000 -0.00011 -0.00011 3.11465 D36 -3.04583 0.00000 0.00000 -0.00009 -0.00009 -3.04591 D37 -0.90674 -0.00000 0.00000 -0.00008 -0.00008 -0.90682 D38 1.10268 0.00000 0.00000 -0.00008 -0.00008 1.10260 D39 -0.79992 -0.00000 0.00000 -0.00026 -0.00026 -0.80018 D40 -2.94061 0.00000 0.00000 -0.00024 -0.00024 -2.94084 D41 1.33135 -0.00000 0.00000 -0.00025 -0.00025 1.33110 D42 1.30308 -0.00000 0.00000 -0.00028 -0.00028 1.30280 D43 -0.83761 -0.00000 0.00000 -0.00026 -0.00026 -0.83787 D44 -2.84884 -0.00000 0.00000 -0.00027 -0.00027 -2.84911 D45 -2.93469 -0.00000 0.00000 -0.00024 -0.00024 -2.93493 D46 1.20781 0.00000 0.00000 -0.00021 -0.00021 1.20759 D47 -0.80343 -0.00000 0.00000 -0.00022 -0.00022 -0.80365 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001042 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-1.264611D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5213 -DE/DX = 0.0 ! ! R2 R(1,17) 1.357 -DE/DX = 0.0 ! ! R3 R(1,18) 1.2014 -DE/DX = 0.0 ! ! R4 R(2,4) 1.5525 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0961 -DE/DX = 0.0 ! ! R6 R(2,11) 1.1015 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5264 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1021 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0976 -DE/DX = 0.0 ! ! R10 R(3,17) 1.4257 -DE/DX = 0.0 ! ! R11 R(4,6) 1.5314 -DE/DX = 0.0 ! ! R12 R(4,8) 1.1024 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0999 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5314 -DE/DX = 0.0 ! ! R15 R(5,10) 1.1033 -DE/DX = 0.0 ! ! R16 R(5,14) 1.1009 -DE/DX = 0.0 ! ! R17 R(6,15) 1.1009 -DE/DX = 0.0 ! ! R18 R(6,16) 1.1032 -DE/DX = 0.0 ! ! A1 A(2,1,17) 117.8296 -DE/DX = 0.0 ! ! A2 A(2,1,18) 123.5852 -DE/DX = 0.0 ! ! A3 A(17,1,18) 118.5756 -DE/DX = 0.0 ! ! A4 A(1,2,4) 115.0718 -DE/DX = 0.0 ! ! A5 A(1,2,7) 105.2537 -DE/DX = 0.0 ! ! A6 A(1,2,11) 107.9229 -DE/DX = 0.0 ! ! A7 A(4,2,7) 110.8242 -DE/DX = 0.0 ! ! A8 A(4,2,11) 110.6784 -DE/DX = 0.0 ! ! A9 A(7,2,11) 106.6233 -DE/DX = 0.0 ! ! A10 A(5,3,9) 110.9595 -DE/DX = 0.0 ! ! A11 A(5,3,12) 110.9891 -DE/DX = 0.0 ! ! A12 A(5,3,17) 112.2321 -DE/DX = 0.0 ! ! A13 A(9,3,12) 107.0891 -DE/DX = 0.0 ! ! A14 A(9,3,17) 110.2907 -DE/DX = 0.0 ! ! A15 A(12,3,17) 105.0039 -DE/DX = 0.0 ! ! A16 A(2,4,6) 114.8026 -DE/DX = 0.0 ! ! A17 A(2,4,8) 109.4369 -DE/DX = 0.0 ! ! A18 A(2,4,13) 108.4124 -DE/DX = 0.0 ! ! A19 A(6,4,8) 109.5647 -DE/DX = 0.0 ! ! A20 A(6,4,13) 108.0805 -DE/DX = 0.0 ! ! A21 A(8,4,13) 106.1792 -DE/DX = 0.0 ! ! A22 A(3,5,6) 112.8525 -DE/DX = 0.0 ! ! A23 A(3,5,10) 107.6454 -DE/DX = 0.0 ! ! A24 A(3,5,14) 109.747 -DE/DX = 0.0 ! ! A25 A(6,5,10) 110.3756 -DE/DX = 0.0 ! ! A26 A(6,5,14) 109.1575 -DE/DX = 0.0 ! ! A27 A(10,5,14) 106.8833 -DE/DX = 0.0 ! ! A28 A(4,6,5) 114.2355 -DE/DX = 0.0 ! ! A29 A(4,6,15) 109.2911 -DE/DX = 0.0 ! ! A30 A(4,6,16) 108.8351 -DE/DX = 0.0 ! ! A31 A(5,6,15) 109.1226 -DE/DX = 0.0 ! ! A32 A(5,6,16) 109.1926 -DE/DX = 0.0 ! ! A33 A(15,6,16) 105.8266 -DE/DX = 0.0 ! ! A34 A(1,17,3) 119.823 -DE/DX = 0.0 ! ! D1 D(17,1,2,4) -63.9717 -DE/DX = 0.0 ! ! D2 D(17,1,2,7) 173.7256 -DE/DX = 0.0 ! ! D3 D(17,1,2,11) 60.1568 -DE/DX = 0.0 ! ! D4 D(18,1,2,4) 117.1735 -DE/DX = 0.0 ! ! D5 D(18,1,2,7) -5.1292 -DE/DX = 0.0 ! ! D6 D(18,1,2,11) -118.6979 -DE/DX = 0.0 ! ! D7 D(2,1,17,3) 4.4105 -DE/DX = 0.0 ! ! D8 D(18,1,17,3) -176.6759 -DE/DX = 0.0 ! ! D9 D(1,2,4,6) 12.9402 -DE/DX = 0.0 ! ! D10 D(1,2,4,8) 136.6004 -DE/DX = 0.0 ! ! D11 D(1,2,4,13) -108.002 -DE/DX = 0.0 ! ! D12 D(7,2,4,6) 132.1954 -DE/DX = 0.0 ! ! D13 D(7,2,4,8) -104.1444 -DE/DX = 0.0 ! ! D14 D(7,2,4,13) 11.2532 -DE/DX = 0.0 ! ! D15 D(11,2,4,6) -109.7245 -DE/DX = 0.0 ! ! D16 D(11,2,4,8) 13.9357 -DE/DX = 0.0 ! ! D17 D(11,2,4,13) 129.3333 -DE/DX = 0.0 ! ! D18 D(9,3,5,6) 78.7928 -DE/DX = 0.0 ! ! D19 D(9,3,5,10) -43.2492 -DE/DX = 0.0 ! ! D20 D(9,3,5,14) -159.225 -DE/DX = 0.0 ! ! D21 D(12,3,5,6) -162.2602 -DE/DX = 0.0 ! ! D22 D(12,3,5,10) 75.6978 -DE/DX = 0.0 ! ! D23 D(12,3,5,14) -40.278 -DE/DX = 0.0 ! ! D24 D(17,3,5,6) -45.1075 -DE/DX = 0.0 ! ! D25 D(17,3,5,10) -167.1494 -DE/DX = 0.0 ! ! D26 D(17,3,5,14) 76.8748 -DE/DX = 0.0 ! ! D27 D(5,3,17,1) 75.877 -DE/DX = 0.0 ! ! D28 D(9,3,17,1) -48.3952 -DE/DX = 0.0 ! ! D29 D(12,3,17,1) -163.448 -DE/DX = 0.0 ! ! D30 D(2,4,6,5) 64.3629 -DE/DX = 0.0 ! ! D31 D(2,4,6,15) -173.0766 -DE/DX = 0.0 ! ! D32 D(2,4,6,16) -57.9452 -DE/DX = 0.0 ! ! D33 D(8,4,6,5) -59.2292 -DE/DX = 0.0 ! ! D34 D(8,4,6,15) 63.3313 -DE/DX = 0.0 ! ! D35 D(8,4,6,16) 178.4627 -DE/DX = 0.0 ! ! D36 D(13,4,6,5) -174.513 -DE/DX = 0.0 ! ! D37 D(13,4,6,15) -51.9525 -DE/DX = 0.0 ! ! D38 D(13,4,6,16) 63.1789 -DE/DX = 0.0 ! ! D39 D(3,5,6,4) -45.832 -DE/DX = 0.0 ! ! D40 D(3,5,6,15) -168.4843 -DE/DX = 0.0 ! ! D41 D(3,5,6,16) 76.2805 -DE/DX = 0.0 ! ! D42 D(10,5,6,4) 74.6607 -DE/DX = 0.0 ! ! D43 D(10,5,6,15) -47.9916 -DE/DX = 0.0 ! ! D44 D(10,5,6,16) -163.2268 -DE/DX = 0.0 ! ! D45 D(14,5,6,4) -168.1455 -DE/DX = 0.0 ! ! D46 D(14,5,6,15) 69.2021 -DE/DX = 0.0 ! ! D47 D(14,5,6,16) -46.033 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 9 13:20:06 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l9999.exe) ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.175008D+01 0.444827D+01 0.148378D+02 x 0.116945D+01 0.297245D+01 0.991501D+01 y -0.206790D+00 -0.525608D+00 -0.175324D+01 z 0.128546D+01 0.326732D+01 0.108986D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.664045D+02 0.984014D+01 0.109486D+02 aniso 0.152353D+02 0.225763D+01 0.251196D+01 xx 0.753329D+02 0.111632D+02 0.124207D+02 yx -0.264580D+01 -0.392067D+00 -0.436234D+00 yy 0.600644D+02 0.890063D+01 0.990329D+01 zx 0.904754D+00 0.134071D+00 0.149174D+00 zy -0.249923D+01 -0.370347D+00 -0.412067D+00 zz 0.638162D+02 0.945659D+01 0.105219D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.04146810 -0.01590860 0.01469809 6 -1.92592205 0.31714531 2.08415861 6 3.18601958 0.24206208 3.29360143 6 -1.95984725 -1.79597745 4.11891684 6 2.84422459 -2.25474304 4.69701643 6 0.33557499 -3.55769811 4.07788689 1 -3.74387238 0.41775455 1.09667438 1 -2.14617487 -0.93680799 6.00758154 1 2.10069096 1.76574139 4.20887397 1 2.96949832 -1.85413097 6.73918371 1 -1.62193299 2.17931055 2.96331279 1 5.17591442 0.82720208 3.29224783 1 -3.66467528 -2.95112568 3.83739043 1 4.41339048 -3.54064100 4.23617754 1 0.02863867 -5.11780581 5.41942242 1 0.46996765 -4.44430067 2.19591146 8 2.51394181 0.04925370 0.69175106 8 -0.47702815 -0.29400210 -2.17807362 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.175008D+01 0.444827D+01 0.148378D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.175008D+01 0.444827D+01 0.148378D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.664045D+02 0.984014D+01 0.109486D+02 aniso 0.152353D+02 0.225763D+01 0.251196D+01 xx 0.692341D+02 0.102594D+02 0.114152D+02 yx -0.394432D-01 -0.584488D-02 -0.650331D-02 yy 0.593334D+02 0.879230D+01 0.978275D+01 zx 0.569501D+01 0.843913D+00 0.938980D+00 zy -0.263382D+01 -0.390292D+00 -0.434259D+00 zz 0.706461D+02 0.104687D+02 0.116480D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-MN445\Freq\RwB97XD\CC-pVDZ\C6H10O2\JOAQBF\09-Oct-2024\0\\#P G eom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/CC-pVDZ Freq\\E-CO PROLACTONA\\0,1\C,0.0211089881,-0.0082708199,-0.0099452627\C,-0.012169 8616,-0.0102358095,1.5109442042\C,2.4224216077,-0.0021308953,0.1687146 636\C,0.6431065482,-1.2474971784,2.181699697\C,2.7242295294,-1.4087337 162,0.6789490125\C,1.4881426413,-2.1143957142,1.2439121095\H,-1.073290 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IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 24 minutes 46.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 33.4 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 9 13:20:06 2024.